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Compound Detail

CHEMBL4752270

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O=C(NO)c1ccc(CNC(=O)c2n[nH]cc2NC(=O)c2ccccc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4752270
Phase Preclinical
Structure Type MOL
InChI Key FSEJOGWPLPVNPP-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

413.8
MW (Da)
2.36
ALogP
5
HBA
5
HBD
136.2
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16ClN5O4
MW 413.82
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.67

Activity Summary

IC50 5 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.62 5.62 2400.0 1
NCI-H460
CHEMBL396
 IC50 5.21 5.21 6170.0 1
A-375
CHEMBL613859
 IC50 5.19 5.19 6420.0 1
HeLa
CHEMBL399
 IC50 4.79 4.79 16200.0 1
SMMC-7721
CHEMBL613831
 IC50 4.66 4.66 21780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 2400.0 nM 5.62 Antiproliferative activity against human HCT116 cells assessed as inhibition of ... 31991336
NCI-H460 IC50 = 6170.0 nM 5.21 Antiproliferative activity against human H460 cells assessed as inhibition of ce... 31991336
A-375 IC50 = 6420.0 nM 5.19 Antiproliferative activity against human A375 cells assessed as inhibition of ce... 31991336
HeLa IC50 = 16200.0 nM 4.79 Antiproliferative activity against human Hela cells assessed as inhibition of ce... 31991336
SMMC-7721 IC50 = 21780.0 nM 4.66 Antiproliferative activity against human SMMC7721 cells assessed as inhibition o... 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