Details of the Drug

General Information of Drug (ID: DMXO6YH)

Drug Name

PJ34

Synonyms

PJ34; 344458-19-1; pj-34; N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE; CHEMBL372303; P34; 2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide; Acetamide, N-(5,6-dihydro-6-oxo-2-phenanthridinyl)-2-(dimethylamino)-; UYJZZVDLGDDTCL-UHFFFAOYSA-N; PJ34(free base); 1xk9; SCHEMBL422317; ZINC8960; AC1L1J45; BDBM27497; CTK1B7701; MolPort-035-395-737; Ibrutinib (PCI32765 pound(c); HMS3651B06; BCP07990; HY-13688A; 2662AH; AKOS030229047; SB19292; DB08348; CS-1463; NCGC00370866-10; DA-42692; BC600341

Indication

Disease Entry	ICD 11	Status	REF
Coronavirus infection	1D92	Preclinical	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

295.34

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H17N3O2
IUPAC Name: 2-(dimethylamino)-N-(6-oxo-5H-phenanthridin-2-yl)acetamide
Canonical SMILES: CN(C)CC(=O)NC1=CC2=C(C=C1)NC(=O)C3=CC=CC=C32
InChI: InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
InChIKey: UYJZZVDLGDDTCL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4858
DrugBank ID: DB08348
TTD ID: D04WDX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Poly [ADP-ribose] polymerase 1 (PARP1)	TTVDSZ0	PARP1_HUMAN	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
72 kDa type IV collagenase (MMP2)	OT5NIWA2	MMP2_HUMAN	Gene/Protein Processing	[3]
Adiponectin (ADIPOQ)	OTNX23LE	ADIPO_HUMAN	Gene/Protein Processing	[4]
Apoptosis regulator BAX (BAX)	OTAW0V4V	BAX_HUMAN	Gene/Protein Processing	[5]
Apoptosis regulator Bcl-2 (BCL2)	OT9DVHC0	BCL2_HUMAN	Gene/Protein Processing	[6]
Baculoviral IAP repeat-containing protein 5 (BIRC5)	OTILXZYL	BIRC5_HUMAN	Gene/Protein Processing	[6]
Bcl-2-like protein 1 (BCL2L1)	OTRC5K9O	B2CL1_HUMAN	Gene/Protein Processing	[6]
Breast cancer type 2 susceptibility protein (BRCA2)	OTF1XSV1	BRCA2_HUMAN	Gene/Protein Processing	[7]
Cadherin-1 (CDH1)	OTFJMXPM	CADH1_HUMAN	Gene/Protein Processing	[8]
Caspase-3 (CASP3)	OTIJRBE7	CASP3_HUMAN	Protein Interaction/Cellular Processes	[6]
Caspase-9 (CASP9)	OTD4RFFG	CASP9_HUMAN	Protein Interaction/Cellular Processes	[6]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Coronavirus infection

ICD Disease Classification

1D92

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Poly [ADP-ribose] polymerase 1 (PARP1)	DTT	PARP1	5.01E-05	1.02	2.68

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Coronaviruses - drug discovery and therapeutic options. Nat Rev Drug Discov. 2016 May;15(5):327-47.
2	Diabetic endothelial dysfunction: the role of poly(ADP-ribose) polymerase activation. Nat Med. 2001 Jan;7(1):108-13.
3	PARP-1 inhibitor modulate -catenin signaling to enhance cisplatin sensitivity in cancer cervix. Oncotarget. 2019 Jul 2;10(42):4262-4275. doi: 10.18632/oncotarget.27008. eCollection 2019 Jul 2.
4	PARP-1 suppresses adiponectin expression through poly(ADP-ribosyl)ation of PPAR gamma in cardiac fibroblasts. Cardiovasc Res. 2009 Jan 1;81(1):98-107. doi: 10.1093/cvr/cvn264. Epub 2008 Sep 24.
5	Small PARP inhibitor PJ-34 induces cell cycle arrest and apoptosis of adult T-cell leukemia cells. J Hematol Oncol. 2015 Oct 23;8:117. doi: 10.1186/s13045-015-0217-2.
6	PARP inhibitor activates the intrinsic pathway of apoptosis in primary lung cancer cells. Cancer Invest. 2014 Aug;32(7):339-48. doi: 10.3109/07357907.2014.919303. Epub 2014 Jun 4.
7	PJ34, a poly(ADP-ribose) polymerase (PARP) inhibitor, reverses melphalan-resistance and inhibits repair of DNA double-strand breaks by targeting the FA/BRCA pathway in multidrug resistant multiple myeloma cell line RPMI8226/R. Int J Oncol. 2015 Jan;46(1):223-32. doi: 10.3892/ijo.2014.2726. Epub 2014 Oct 23.
8	Effects of PARP-1 inhibitor and ERK inhibitor on epithelial mesenchymal transitions of the ovarian cancer SKOV3 cells. Pharmacol Rep. 2016 Dec;68(6):1225-1229. doi: 10.1016/j.pharep.2016.08.001. Epub 2016 Aug 2.