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Compound Detail

CHEMBL112938

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Nc1ccnc2c1C(=O)c1c(-c3ccccc3NC(=O)C(F)(F)F)ccnc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL112938
Phase Preclinical
Structure Type MOL
InChI Key XSXOEAKXDLVRHU-UHFFFAOYSA-N
11
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

412.3
MW (Da)
3.00
ALogP
6
HBA
2
HBD
115.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H11F3N4O3
MW 412.33
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.30

Activity Summary

IC50 12 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-87 MG
CHEMBL614247
 IC50 6.52 6.52 300.0 1
A-427
CHEMBL614515
 IC50 6.3 6.3 500.0 1
PC-3
CHEMBL390
 IC50 6.22 6.22 600.0 1
A549
CHEMBL392
 IC50 6.22 6.22 600.0 1
HCT-15
CHEMBL612263
 IC50 6.22 6.22 600.0 1
Unchecked
CHEMBL612545
 IC50 6.16 6.13 700.0 2
LoVo
CHEMBL614721
 IC50 6.16 6.16 700.0 1
MCF7
CHEMBL387
 IC50 6.1 6.1 800.0 1
U373 MG
CHEMBL615024
 IC50 6.05 6.05 900.0 1
T47D
CHEMBL614361
 IC50 5.92 5.92 1200.0 1
J82
CHEMBL614586
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-87 MG IC50 = 300.0 nM 6.52 In vitro inhibition of U-87 MG (human glioblastoma) cell growth. 11563926
A-427 IC50 = 500.0 nM 6.3 In vitro inhibition of A-427 (human lung cancer) cell growth. 11563926
HCT-15 IC50 = 600.0 nM 6.22 In vitro inhibition of HCT-15 (human colon cancer) cell growth. 11563926
A549 IC50 = 600.0 nM 6.22 In vitro inhibition of A549 (human lung cancer) cell growth. 11563926
PC-3 IC50 = 600.0 nM 6.22 In vitro inhibition of PC-3 (human prostate cancer) cell growth. 11563926
Unchecked IC50 = 700.0 nM 6.16 In vitro inhibition of T24 (human bladder cancer) cell growth. 11563926
LoVo IC50 = 700.0 nM 6.16 In vitro inhibition of LoVo (human colon cancer) cell growth. 11563926
Unchecked IC50 = 800.0 nM 6.1 In vitro inhibition of A172 (human glioblastoma) cell growth. 11563926
MCF7 IC50 = 800.0 nM 6.1 In vitro inhibition of MCF-7 (human breast cancer) cell growth. 11563926
U373 MG IC50 = 900.0 nM 6.05 In vitro inhibition of U-373 MG (human glioblastoma) cell growth. 11563926
T47D IC50 = 1200.0 nM 5.92 In vitro inhibition of T-47D (human breast cancer) cell growth. 11563926
J82 IC50 = 2700.0 nM 5.57 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