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Compound Detail

CHEMBL4476274

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COc1ccc2c(c1)C(=O)N1CCn3c(cc4ccccc43)C1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4476274
Phase Preclinical
Structure Type MOL
InChI Key LOXHXWBLYXXODQ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
3.25
ALogP
4
HBA
0
HBD
37.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O2
MW 333.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.48

Activity Summary

IC50 3 meas. best 4.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.81 4.81 15600.0 1
HCT-116
CHEMBL394
 IC50 4.31 4.31 49200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 15600.0 nM 4.81 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31880942
HCT-116 IC50 = 49200.0 nM 4.31 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31880942

Literature References

PubMed DOI Target Context # Activities
31880942 10.1021/acs.jmedchem.9b01626 HCT-116 1
31880942 10.1021/acs.jmedchem.9b01626 MDA-MB-435 1
31880942 10.1021/acs.jmedchem.9b01626 A549 1

Data from ChEMBL 36 via Core Engine