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Compound Detail

CHEMBL111845

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O=C1c2nccc(-c3ccccc3NC(=O)C(F)(F)F)c2C(=O)c2c([N+](=O)[O-])ccnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111845
Phase Preclinical
Structure Type MOL
InChI Key RFSJCVJLNACMNQ-UHFFFAOYSA-N
11
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

442.3
MW (Da)
3.33
ALogP
7
HBA
1
HBD
132.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H9F3N4O5
MW 442.31
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.59

Activity Summary

IC50 12 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 6.22 6.22 600.0 1
HCT-15
CHEMBL612263
 IC50 6.22 6.22 600.0 1
MCF7
CHEMBL387
 IC50 6.16 6.16 700.0 1
A549
CHEMBL392
 IC50 6.05 6.05 900.0 1
LoVo
CHEMBL614721
 IC50 6.05 6.05 900.0 1
U373 MG
CHEMBL615024
 IC50 6.05 6.05 900.0 1
J82
CHEMBL614586
 IC50 5.41 5.41 3900.0 1
T47D
CHEMBL614361
 IC50 5.37 5.37 4300.0 1
A-427
CHEMBL614515
 IC50 5.35 5.35 4500.0 1
U-87 MG
CHEMBL614247
 IC50 5.33 5.33 4700.0 1
Unchecked
CHEMBL612545
 IC50 5.27 5.245 5400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 600.0 nM 6.22 In vitro inhibition of HCT-15 (human colon cancer) cell growth. 11563926
PC-3 IC50 = 600.0 nM 6.22 In vitro inhibition of PC-3 (human prostate cancer) cell growth. 11563926
MCF7 IC50 = 700.0 nM 6.16 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
LoVo IC50 = 900.0 nM 6.05 In vitro inhibition of LoVo (human colon cancer) cell growth. 11563926
A549 IC50 = 900.0 nM 6.05 In vitro inhibition of A549 (human lung cancer) cell growth. 11563926
J82 IC50 = 3900.0 nM 5.41 In vitro inhibition of J82 (human bladder cancer) cell growth. 11563926
T47D IC50 = 4300.0 nM 5.37 In vitro inhibition of T-47D (human breast cancer) cell growth. 11563926
A-427 IC50 = 4500.0 nM 5.35 In vitro inhibition of A-427 (human lung cancer) cell growth. 11563926
U-87 MG IC50 = 4700.0 nM 5.33 In vitro inhibition of U-87 MG (human glioblastoma) cell growth. 11563926
Unchecked IC50 = 5400.0 nM 5.27 In vitro inhibition of T24 (human bladder cancer) cell growth. 11563926
Unchecked IC50 = 6000.0 nM 5.22 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