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Compound Detail

CHEMBL111383

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O=C1c2nccc(Br)c2-c2nc3ccccc3c3ccnc1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111383
Phase Preclinical
Structure Type MOL
InChI Key ASOVTXPXTGIJGF-UHFFFAOYSA-N
11
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

362.2
MW (Da)
4.15
ALogP
4
HBA
0
HBD
55.7
PSA (Ų)
0.39
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 C18H8BrN3O
MW 362.19
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness 0.48

Activity Summary

IC50 12 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U373 MG
CHEMBL615024
 IC50 7.05 7.05 90.0 1
Unchecked
CHEMBL612545
 IC50 6.16 5.84 700.0 2
U-87 MG
CHEMBL614247
 IC50 6.16 6.16 700.0 1
A-427
CHEMBL614515
 IC50 6.16 6.16 700.0 1
LoVo
CHEMBL614721
 IC50 6.1 6.1 800.0 1
MCF7
CHEMBL387
 IC50 5.96 5.96 1100.0 1
A549
CHEMBL392
 IC50 5.48 5.48 3300.0 1
HCT-15
CHEMBL612263
 IC50 5.44 5.44 3600.0 1
T47D
CHEMBL614361
 IC50 5.36 5.36 4400.0 1
PC-3
CHEMBL390
 IC50 5.31 5.31 4900.0 1
J82
CHEMBL614586
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U373 MG IC50 = 90.0 nM 7.05 In vitro inhibition of U-373 MG (human glioblastoma) cell growth. 11563926
U-87 MG IC50 = 700.0 nM 6.16 In vitro inhibition of U-87 MG (human glioblastoma) cell growth. 11563926
Unchecked IC50 = 700.0 nM 6.16 In vitro inhibition of T24 (human bladder cancer) cell growth. 11563926
A-427 IC50 = 700.0 nM 6.16 In vitro inhibition of A-427 (human lung cancer) cell growth. 11563926
LoVo IC50 = 800.0 nM 6.1 In vitro inhibition of LoVo (human colon cancer) cell growth. 11563926
MCF7 IC50 = 1100.0 nM 5.96 In vitro inhibition of MCF-7 (human breast cancer) cell growth. 11563926
Unchecked IC50 = 3000.0 nM 5.52 In vitro inhibition of A172 (human glioblastoma) cell growth. 11563926
A549 IC50 = 3300.0 nM 5.48 In vitro inhibition of A549 (human lung cancer) cell growth. 11563926
HCT-15 IC50 = 3600.0 nM 5.44 In vitro inhibition of HCT-15 (human colon cancer) cell growth. 11563926
T47D IC50 = 4400.0 nM 5.36 In vitro inhibition of T-47D (human breast cancer) cell growth. 11563926
PC-3 IC50 = 4900.0 nM 5.31 In vitro inhibition of PC-3 (human prostate cancer) cell growth. 11563926
J82 IC50 = 9000.0 nM 5.05 In vitro inhibition of J82 (human bladder cancer) 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