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Compound Detail

CHEMBL5198250

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CCCC(=O)NC(c1ccccc1)c1cc(Cl)c2cccnc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5198250
Phase Preclinical
Structure Type MOL
InChI Key RSHNZQIRXYERPR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

354.8
MW (Da)
4.60
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19ClN2O2
MW 354.84
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.08

Activity Summary

IC50 2 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Daoy
CHEMBL612519
 IC50 6.96 6.96 110.0 1
A-375
CHEMBL613859
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Daoy IC50 = 110.0 nM 6.96 Antiproliferative activity against human DaOY cells assessed as reduction in cel... 35978701
A-375 IC50 = 130.0 nM 6.89 Antiproliferative activity against human A375 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