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Compound Detail

CHEMBL4438525

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O=C(Nc1ccc(Cn2c(=O)oc3ccccc32)cc1)N1CC(c2cccnc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438525
Phase Preclinical
Structure Type MOL
InChI Key QIWYLLHKVJJJGA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
3.67
ALogP
5
HBA
1
HBD
80.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N4O3
MW 400.44
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.59

Activity Summary

IC50 2 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 9.4 9.4 0.4 1
COR-L23
CHEMBL613854
 IC50 8.49 8.49 3.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 0.4 nM 9.4 Antiproliferative activity against human A2780 cells incubated for 72 hrs by Cel... 31749905
COR-L23 IC50 = 3.2 nM 8.49 Antiproliferative activity against human COR-L23 cells incubated for 72 hrs by C... 31749905

Literature References

PubMed DOI Target Context # Activities
31749905 10.1021/acsmedchemlett.9b00325 ADMET 1
31749905 10.1021/acsmedchemlett.9b00325 COR-L23 1
31749905 10.1021/acsmedchemlett.9b00325 A2780 1

Data from ChEMBL 36 via Core Engine