Details of the Drug

General Information of Drug (ID: DM31OGF)

Drug Name
U0126
Synonyms
U0126; 109511-58-2; U-0126; U 0126; 1,4-Diamino-2,3-dicyano-1,4-bis(o-aminophenylmercapto)butadiene; UNII-8027P94HLL; CHEBI:64208; 8027P94HLL; (2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile; FT-1069-1; 218601-62-8; Succinonitrile, bis(amino(o-aminophenylthio)methylene)-; Butanedinitrile, bis(amino((2-aminophenyl)thio)methylene)-; C18H16N6S2; (2z)-Bis{amino[(2-Aminophenyl)sulfanyl]methylidene}butanedinitrile; (2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylene}succinonitrile
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 380.5
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C18H16N6S2
IUPAC Name
(2Z,3Z)-2,3-bis[amino-(2-aminophenyl)sulfanylmethylidene]butanedinitrile
Canonical SMILES
C1=CC=C(C(=C1)N)S/C(=C(/C(=C(/SC2=CC=CC=C2N)\\N)/C#N)\\C#N)/N
InChI
InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+
InChIKey
DVEXZJFMOKTQEZ-JYFOCSDGSA-N
Cross-matching ID
PubChem CID
3006531
ChEBI ID
CHEMBL34704
CAS Number
218601-62-8
UNII
8027P94HLL
DrugBank ID
DB17060
TTD ID
D0GD8Y
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
MAPK/ERK kinase kinase 1 (MAP3K1) TTQBCEJ M3K1_HUMAN Inhibitor [2]
MAPK/ERK kinase kinase 2 (MAP3K2) TTK1N5G M3K2_HUMAN Inhibitor [2]
Mitogen-activated protein kinase (MAPK) TTVOE6D NOUNIPROTAC Inhibitor [3]
Mitogen-activated protein kinase kinase (MAPKK) TTCZO0Q NOUNIPROTAC Inhibitor [4]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
15-hydroxyprostaglandin dehydrogenase (HPGD) OTYZI6JB PGDH_HUMAN Gene/Protein Processing [5]
Actin, aortic smooth muscle (ACTA2) OTEDLG8E ACTA_HUMAN Gene/Protein Processing [6]
Aldo-keto reductase family 1 member B10 (AKR1B10) OTOA4HTH AK1BA_HUMAN Gene/Protein Processing [7]
ATP-binding cassette sub-family C member 5 (ABCC5) OT34G4US MRP5_HUMAN Gene/Protein Processing [7]
ATP-dependent translocase ABCB1 (ABCB1) OTEJROBO MDR1_HUMAN Gene/Protein Processing [8]
Bcl2-associated agonist of cell death (BAD) OT63ERYM BAD_HUMAN Gene/Protein Processing [9]
C-C motif chemokine 2 (CCL2) OTAD2HEL CCL2_HUMAN Gene/Protein Processing [10]
Cadherin-1 (CDH1) OTFJMXPM CADH1_HUMAN Gene/Protein Processing [11]
CCN family member 4 (CCN4) OT69BER9 CCN4_HUMAN Gene/Protein Processing [12]
CD70 antigen (CD70) OTHB2AL1 CD70_HUMAN Gene/Protein Processing [13]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
MAPK/ERK kinase kinase 1 (MAP3K1) DTT MAP3K1 6.07E-03 -0.28 -0.52
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5282).
2 Pharmacological inhibitors of MAPK pathways. Trends Pharmacol Sci. 2002 Jan;23(1):40-5.
3 Intravenous administration of MEK inhibitor U0126 affords brain protection against forebrain ischemia and focal cerebral ischemia. Proc Natl Acad Sci U S A. 2001 Sep 25;98(20):11569-74.
4 Transcriptional regulation of basal cyclooxygenase-2 expression in murine lung tumor-derived cell lines by CCAAT/enhancer-binding protein and activating transcription factor/cAMP response element-binding protein. Mol Pharmacol. 2002 Aug;62(2):326-33.
5 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.
6 Synergistic action of the nephrotoxic mycotoxins ochratoxin A and citrinin at nanomolar concentrations in human proximal tubule-derived cells. Toxicol Lett. 2018 Jul;291:149-157. doi: 10.1016/j.toxlet.2018.04.014. Epub 2018 Apr 17.
7 Chrysin enhances sensitivity of BEL-7402/ADM cells to doxorubicin by suppressing PI3K/Akt/Nrf2 and ERK/Nrf2 pathway. Chem Biol Interact. 2013 Oct 25;206(1):100-8.
8 Involvement of extracellular signal-regulated kinase/mitogen-activated protein kinase pathway in multidrug resistance induced by HBx in hepatoma cell line. World J Gastroenterol. 2004 Dec 1;10(23):3522-7. doi: 10.3748/wjg.v10.i23.3522.
9 The novel dual PI3K/mTOR inhibitor GDC-0941 synergizes with the MEK inhibitor U0126 in non-small cell lung cancer cells. Mol Med Rep. 2012 Feb;5(2):503-8. doi: 10.3892/mmr.2011.682. Epub 2011 Nov 16.
10 IL-8 and MCP-1/CCL2 regulate proteolytic activity in triple negative inflammatory breast cancer a mechanism that might be modulated by Src and Erk1/2. Toxicol Appl Pharmacol. 2020 Aug 15;401:115092. doi: 10.1016/j.taap.2020.115092. Epub 2020 Jun 5.
11 Troglitazone increases expression of E-cadherin and claudin 4 in human pancreatic cancer cells. Biochem Biophys Res Commun. 2009 Mar 13;380(3):614-9. doi: 10.1016/j.bbrc.2009.01.134. Epub 2009 Jan 27.
12 Folate deficiency in normal human fibroblasts leads to altered expression of genes primarily linked to cell signaling, the cytoskeleton and extracellular matrix. J Nutr Biochem. 2007 Aug;18(8):541-52. doi: 10.1016/j.jnutbio.2006.11.002. Epub 2007 Feb 22.
13 Melanoma Expressed-CD70 Is Regulated by RhoA and MAPK Pathways without Affecting Vemurafenib Treatment Activity. PLoS One. 2016 Feb 1;11(2):e0148095. doi: 10.1371/journal.pone.0148095. eCollection 2016.