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Compound Detail

CHEMBL5187152

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CCCC(=O)NC(c1ccc(OC)c(OC)c1)c1ccc2cccnc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5187152
Phase Preclinical
Structure Type MOL
InChI Key YAYIASZMXDWVNI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
3.96
ALogP
5
HBA
2
HBD
80.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H24N2O4
MW 380.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.71

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