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Compound Detail

CHEMBL5189017

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CCCCC(=O)NC(c1cc(Cl)cc(Cl)c1)c1ccc2cccnc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5189017
Phase Preclinical
Structure Type MOL
InChI Key WMPPTZUNIZOUKT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

403.3
MW (Da)
5.64
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.56
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20Cl2N2O2
MW 403.31
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.01

Activity Summary

IC50 2 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 7.05 7.05 90.0 1
Daoy
CHEMBL612519
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 90.0 nM 7.05 Antiproliferative activity against human A375 cells assessed as reduction in cel... 35978701
Daoy IC50 = 140.0 nM 6.85 Antiproliferative activity against human DaOY cells assessed as reduction in cel... 35978701

Literature References

PubMed DOI Target Context # Activities
35978701 10.1021/acsmedchemlett.2c00249 Daoy 1
35978701 10.1021/acsmedchemlett.2c00249 A-375 1
35978701 10.1021/acsmedchemlett.2c00249 Unchecked 1

Data from ChEMBL 36 via Core Engine