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Compound Detail

CHEMBL4800383

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Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2n[nH]cc2NC(=O)c2ccccc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4800383
Phase Preclinical
Structure Type MOL
InChI Key KYVVWKOHAGUANW-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

472.5
MW (Da)
3.57
ALogP
5
HBA
5
HBD
142.0
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21FN6O3
MW 472.48
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.59

Activity Summary

IC50 5 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 5.64 5.64 2270.0 1
HeLa
CHEMBL399
 IC50 5.46 5.46 3440.0 1
HCT-116
CHEMBL394
 IC50 5.32 5.32 4800.0 1
SMMC-7721
CHEMBL613831
 IC50 5.16 5.16 6850.0 1
NCI-H460
CHEMBL396
 IC50 5.0 5.0 9990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 2270.0 nM 5.64 Antiproliferative activity against human A375 cells assessed as inhibition of ce... 31991336
HeLa IC50 = 3440.0 nM 5.46 Antiproliferative activity against human Hela cells assessed as inhibition of ce... 31991336
HCT-116 IC50 = 4800.0 nM 5.32 Antiproliferative activity against human HCT116 cells assessed as inhibition of ... 31991336
SMMC-7721 IC50 = 6850.0 nM 5.16 Antiproliferative activity against human SMMC7721 cells assessed as inhibition o... 31991336
NCI-H460 IC50 = 9990.0 nM 5.0 Antiproliferative activity against human H460 cells assessed as inhibition of ce... 31991336

Literature References

PubMed DOI Target Context # Activities
31991336 10.1016/j.ejmech.2020.112073 HCT-116 3
31991336 10.1016/j.ejmech.2020.112073 NCI-H460 3
31991336 10.1016/j.ejmech.2020.112073 Histone deacetylase 1 1
31991336 10.1016/j.ejmech.2020.112073 CDK2/Cyclin A2 1
31991336 10.1016/j.ejmech.2020.112073 A-375 1
31991336 10.1016/j.ejmech.2020.112073 HeLa 1
31991336 10.1016/j.ejmech.2020.112073 SMMC-7721 1

Data from ChEMBL 36 via Core Engine