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Compound Detail

CHEMBL4446132

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CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4446132
Phase Preclinical
Structure Type MOL
InChI Key XXKUQGKAHBPJIA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
4.96
ALogP
4
HBA
1
HBD
77.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N5O2
MW 459.59
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.92

Activity Summary

IC50 2 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 9.05 9.05 0.9 1
COR-L23
CHEMBL613854
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 0.9 nM 9.05 Antiproliferative activity against human A2780 cells incubated for 72 hrs by Cel... 31749905
COR-L23 IC50 = 5.0 nM 8.3 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