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Compound Detail

CHEMBL5172801

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CCCCC(=O)NC(c1ccc(Cl)c(Cl)c1)c1ccc2cccnc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5172801
Phase Preclinical
Structure Type MOL
InChI Key UVHSUEGPKSNAKG-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 -1.09

Activity Summary

IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Daoy
CHEMBL612519
 IC50 7.0 7.0 100.0 1
A-375
CHEMBL613859
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Daoy IC50 = 100.0 nM 7.0 Antiproliferative activity against human DaOY cells assessed as reduction in cel... 35978701
A-375 IC50 = 320.0 nM 6.5 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