Details of the Drug

General Information of Drug (ID: DMZC90M)

Drug Name
PD98059
Synonyms
167869-21-8; PD 98059; 2-(2-amino-3-methoxyphenyl)-4H-chromen-4-one; PD-98059; PD 98,059; 2-(2-amino-3-methoxyphenyl)chromen-4-one; 2-(2-Amino-3-methoxyphenyl)-4H-1-benzopyran-4-one; 2'-AMINO-3'-METHOXYFLAVONE; PD-098059; 4H-1-Benzopyran-4-one, 2-(2-Amino-3-methoxyphenyl)-; UNII-SJE1IO5E3I; SJE1IO5E3I; CHEMBL35482; C16H13NO3; CHEBI:77954; MFCD00671789; 2-(2-Amino-3-methoxy-phenyl)-chromen-4-one; SR-01000076097; PD 098059; 2-(2-Amino-3-methoxyphenyl)-chromen-4-one; NSC 679829; Tocris-1213; PD098059; Lopac-P-215; BiomolKI_000001; 2-(2-amino-3-methoxy-phenyl)chromen-4-one; BiomolKI2_000011; PD 98,059, solid; Lopac0_001028; BMK1-B1; BSPBio_000996; KBioGR_000336; KBioSS_000336; 2-(2'-amino-3'-methoxyphenyl)oxanaphthalen-4-one; cc-461; MLS006010134; SCHEMBL157826; 4H-1-Benzopyran-4-one,2-(2-amino-3-methoxyphenyl)-; GTPL5241; QCR-14; 2''-amino-3''-methoxyflavone; BCBcMAP01_000049; KBio2_000336; KBio2_002904; KBio2_005472; KBio3_000671; KBio3_000672; AOB2598; DTXSID40168416; BCPP000123; Bio1_000475; Bio1_000964; Bio1_001453; Bio2_000338; Bio2_000818; HMS1362B17; HMS1792B17; HMS1990B17; HMS3229M08; HMS3263M17; HMS3267D03; HMS3403B17; HMS3412O09; HMS3649N14; HMS3654I16; HMS3676O09; BCP02423; EX-A2127; ZINC1420826; Tox21_501028; ABP000927; BDBM50108771; NSC679828; s1177; AKOS015995212; BCP9001060; CCG-100605; CS-0169; LP01028; NSC 679828; NSC-679828; SB16629; SDCCGSBI-0051000.P003; IDI1_002093; SMP2_000052; NCGC00015790-01; NCGC00015790-02; NCGC00015790-03; NCGC00015790-04; NCGC00015790-05; NCGC00015790-06; NCGC00015790-07; NCGC00015790-08; NCGC00025045-01; NCGC00025045-02; NCGC00025045-03; NCGC00025045-04; NCGC00025045-05; NCGC00179347-01; NCGC00261713-01; AC-28412; AK-60664; AS-19374; HY-12028; NCI60_028554; SMR001456459; AB0033706; EU-0101028; FT-0716482; P-215; PD-98059/PD98059/; SW218254-2; X7398; EC-000.2425; A25454; P-4313; PD 98059 & Z-100; InSolution PD 98059 - CAS 167869-21-8; J-505513; SR-01000076097-1; SR-01000076097-3; SR-01000076097-6; 2-(2-amino-3-methoxyphenyl)-4-oxo-4H-[1]benzopyran; BRD-K62810658-001-05-6; BRD-K62810658-001-06-4; Q27088281; 2-(2-Amino-3-methoxy-phenyl)-chromen-4-one(PD98059); PD 98059 - CAS 167869-21-8; 4H-1-Benzopyran-4-one, 2-(2-amino-3-methoxyphenyl)- & Z-100
Indication
Disease Entry ICD 11 Status REF
Cardiac arrest MC82 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 267.28
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H13NO3
IUPAC Name
2-(2-amino-3-methoxyphenyl)chromen-4-one
Canonical SMILES
COC1=CC=CC(=C1N)C2=CC(=O)C3=CC=CC=C3O2
InChI
InChI=1S/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3
InChIKey
QFWCYNPOPKQOKV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4713
ChEBI ID
CHEBI:77954
CAS Number
167869-21-8
TTD ID
D9ILC1

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
ERK activator kinase 1 (MEK1) TTIDAPM MP2K1_HUMAN Inhibitor [2]
ERK activator kinase 2 (MEK2) TTTW2NY MP2K2_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
15-hydroxyprostaglandin dehydrogenase (HPGD) OTYZI6JB PGDH_HUMAN Gene/Protein Processing [3]
3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 2 (HSD3B2) OT02MSKN 3BHS2_HUMAN Gene/Protein Processing [4]
72 kDa type IV collagenase (MMP2) OT5NIWA2 MMP2_HUMAN Gene/Protein Processing [5]
Apoptosis regulator BAX (BAX) OTAW0V4V BAX_HUMAN Gene/Protein Processing [6]
Apoptosis regulator Bcl-2 (BCL2) OT9DVHC0 BCL2_HUMAN Post-Translational Modifications [7]
Apoptosis-inducing factor 1, mitochondrial (AIFM1) OTKPWB7Q AIFM1_HUMAN Protein Interaction/Cellular Processes [6]
Aryl hydrocarbon receptor (AHR) OTFE4EYE AHR_HUMAN Gene/Protein Processing [8]
Baculoviral IAP repeat-containing protein 5 (BIRC5) OTILXZYL BIRC5_HUMAN Gene/Protein Processing [9]
C-X-C motif chemokine 14 (CXCL14) OTM189TA CXL14_HUMAN Gene/Protein Processing [10]
Cadherin-1 (CDH1) OTFJMXPM CADH1_HUMAN Gene/Protein Processing [11]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Cardiac arrest
ICD Disease Classification MC82
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
ERK activator kinase 2 (MEK2) DTT MAP2K2 2.46E-03 -0.71 -2.42
ERK activator kinase 1 (MEK1) DTT MAP2K1 6.84E-01 0.03 0.2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 PD98059 protects the brain against mitochondrial-mediated apoptosis and autophagy in a cardiac arrest rat model. Life Sci. 2019 Sep 1;232:116618.
2 The MEK1 inhibitor PD98059 sensitizes C8161 melanoma cells to cisplatin-induced apoptosis. Melanoma Res. 2001 Feb;11(1):11-9.
3 15-Hydroxyprostaglandin dehydrogenase (15-PGDH) is up-regulated by flurbiprofen and other non-steroidal anti-inflammatory drugs in human colon cancer HT29 cells. Arch Biochem Biophys. 2009 Jul 15;487(2):139-45. doi: 10.1016/j.abb.2009.05.017. Epub 2009 Jun 6.
4 Pioglitazone inhibits androgen production in NCI-H295R cells by regulating gene expression of CYP17 and HSD3B2. Mol Pharmacol. 2007 Mar;71(3):787-98.
5 Ursonic acid exerts inhibitory effects on matrix metalloproteinases via ERK signaling pathway. Chem Biol Interact. 2020 Jan 5;315:108910. doi: 10.1016/j.cbi.2019.108910. Epub 2019 Nov 29.
6 Inhibition of extracellular signal regulated kinase (ERK) leads to apoptosis inducing factor (AIF) mediated apoptosis in epithelial breast cancer cells: the lack of effect of ERK in p53 mediated copper induced apoptosis. J Cell Biochem. 2005 Aug 15;95(6):1120-34. doi: 10.1002/jcb.20484.
7 Mechanisms of apoptosis sensitivity and resistance to the BH3 mimetic ABT-737 in acute myeloid leukemia. Cancer Cell. 2006 Nov;10(5):375-88. doi: 10.1016/j.ccr.2006.10.006.
8 ERK kinase inhibition stabilizes the aryl hydrocarbon receptor: implications for transcriptional activation and protein degradation. J Biol Chem. 2005 Feb 11;280(6):4350-9.
9 Myosin light-chain kinase contributes to the proliferation and migration of breast cancer cells through cross-talk with activated ERK1/2. Cancer Lett. 2008 Nov 8;270(2):312-27. doi: 10.1016/j.canlet.2008.05.028. Epub 2008 Aug 16.
10 CXCL14 downregulation in human keratinocytes is a potential biomarker for a novel in vitro skin sensitization test. Toxicol Appl Pharmacol. 2020 Jan 1;386:114828. doi: 10.1016/j.taap.2019.114828. Epub 2019 Nov 14.
11 Asbestos exposure induces alveolar epithelial cell plasticity through MAPK/Erk signaling. J Cell Biochem. 2012 Jul;113(7):2234-47. doi: 10.1002/jcb.24094.