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Compound Detail

CHEMBL322742

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O=C1c2ncccc2-c2nc3ccccc3c3ccnc1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322742
Phase Preclinical
Structure Type MOL
InChI Key ZDXOEMYOODQSEU-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

283.3
MW (Da)
3.39
ALogP
4
HBA
0
HBD
55.7
PSA (Ų)
0.41
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 C18H9N3O
MW 283.29
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness 0.38

Activity Summary

IC50 10 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U373 MG
CHEMBL615024
 IC50 9.15 9.15 0.7 1
A-427
CHEMBL614515
 IC50 9.1 9.1 0.8 1
MCF7
CHEMBL387
 IC50 9.05 9.05 0.9 1
HCT-15
CHEMBL612263
 IC50 8.3 8.3 5.0 1
J82
CHEMBL614586
 IC50 8.15 8.15 7.0 1
T47D
CHEMBL614361
 IC50 8.0 8.0 10.0 1
A549
CHEMBL392
 IC50 7.7 7.7 20.0 1
LoVo
CHEMBL614721
 IC50 7.7 7.7 20.0 1
PC-3
CHEMBL390
 IC50 7.4 7.4 40.0 1
Unchecked
CHEMBL612545
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U373 MG IC50 = 0.7 nM 9.15 In vitro inhibition of U-373 MG (human glioblastoma) cell growth. 11563926
A-427 IC50 = 0.8 nM 9.1 In vitro inhibition of A-427 (human lung cancer) cell growth. 11563926
MCF7 IC50 = 0.9 nM 9.05 In vitro inhibition of MCF-7 (human breast cancer) cell growth. 11563926
HCT-15 IC50 = 5.0 nM 8.3 In vitro inhibition of HCT-15 (human colon cancer) cell growth. 11563926
J82 IC50 = 7.0 nM 8.15 In vitro inhibition of J82 (human bladder cancer) cell growth. 11563926
T47D IC50 = 10.0 nM 8.0 In vitro inhibition of T-47D (human breast cancer) cell growth. 11563926
LoVo IC50 = 20.0 nM 7.7 In vitro inhibition of LoVo (human colon cancer) cell growth. 11563926
A549 IC50 = 20.0 nM 7.7 In vitro inhibition of A549 (human lung cancer) cell growth. 11563926
PC-3 IC50 = 40.0 nM 7.4 In vitro inhibition of PC-3 (human prostate cancer) cell growth. 11563926
Unchecked IC50 = 60.0 nM 7.22 In vitro inhibition of A172 (human glioblastoma) cell growth. 11563926

Literature References

PubMed DOI Target Context # Activities
11563926 10.1021/jm0108496 Unchecked 2
11563926 10.1021/jm0108496 U-87 MG 1
11563926 10.1021/jm0108496 U373 MG 1
11563926 10.1021/jm0108496 J82 1
11563926 10.1021/jm0108496 HCT-15 1
11563926 10.1021/jm0108496 LoVo 1
11563926 10.1021/jm0108496 MCF7 1
11563926 10.1021/jm0108496 T47D 1
11563926 10.1021/jm0108496 A549 1
11563926 10.1021/jm0108496 A-427 1
11563926 10.1021/jm0108496 PC-3 1

Data from ChEMBL 36 via Core Engine