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Compound Detail

CHEMBL3589013

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O=C1c2ccccc2-c2nc3nonc3nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3589013
Phase Preclinical
Structure Type MOL
InChI Key SFSSAKVWCKFRHE-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

224.2
MW (Da)
1.22
ALogP
6
HBA
0
HBD
81.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H4N4O2
MW 224.18
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.54

Activity Summary

IC50 9 meas. best 6.8
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 6.8 6.8 160.0 2
LNCaP C4-2
CHEMBL4296460
 IC50 6.77 6.565 170.0 4
A549/TR
CHEMBL4483226
 IC50 6.22 6.22 600.0 1
A549
CHEMBL392
 IC50 6.0 6.0 1000.0 1
L02
CHEMBL4296457
 IC50 4.84 4.84 14300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 160.0 nM 6.8 Cytotoxicity against human PC-3 cells assessed as reduction in cell viability in... 35504208
PC-3 IC50 = 160.0 nM 6.8 Cytotoxicity against human PC-3 cells assessed as reduction in cell viability in... 38092421
LNCaP C4-2 IC50 = 170.0 nM 6.77 Cytotoxicity against human LNCaP C4-2 cells assessed as reduction in cell viabil... 35504208
LNCaP C4-2 IC50 = 170.0 nM 6.77 Cytotoxicity against human LNCaP C4-2 cells assessed as cell growth inhibition i... 38092421
LNCaP C4-2 IC50 = 200.0 nM 6.7 Cytotoxicity against human LNCaP C4-2 cells with empty vector-transfection asses... 35504208
A549/TR IC50 = 600.0 nM 6.22 Cytotoxicity against human A549/TR cells expressing NQO1 assessed as reduction i... 30508483
LNCaP C4-2 IC50 = 950.0 nM 6.02 Cytotoxicity against human LNCaP C4-2 cells with survivin overexpression assesse... 35504208
A549 IC50 = 1000.0 nM 6.0 Cytotoxicity against human A549 cells expressing NQO1 assessed as reduction in c... 30508483
L02 IC50 = 14300.0 nM 4.84 Cytotoxicity against NQO1 deficient human L02 cells assessed as reduction in cel... 30508483

Literature References

PubMed DOI Target Context # Activities
35504208 10.1016/j.bmc.2022.116761 Baculoviral IAP repeat-containing protein 5 9
35504208 10.1016/j.bmc.2022.116761 LNCaP C4-2 7
30508483 10.1021/acs.jmedchem.8b01424 NAD(P)H dehydrogenase [quinone] 1 6
35504208 10.1016/j.bmc.2022.116761 PC-3 5
25985283 10.1021/acs.jmedchem.5b00223 Catenin beta-1 1
27688183 10.1016/j.ejmech.2016.09.042 Prostaglandin E synthase 1
30508483 10.1021/acs.jmedchem.8b01424 A549 1
30508483 10.1021/acs.jmedchem.8b01424 A549/TR 1
30508483 10.1021/acs.jmedchem.8b01424 Unchecked 1
30508483 10.1021/acs.jmedchem.8b01424 L02 1
38092421 10.1021/acs.jmedchem.3c01130 PC-3 1
38092421 10.1021/acs.jmedchem.3c01130 LNCaP C4-2 1

Data from ChEMBL 36 via Core Engine