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Compound Detail

CHEMBL5079879

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CC1CCCN(CCOc2ccc(-c3ccc(CC(=O)NCc4ccccc4)nc3)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5079879
Phase Preclinical
Structure Type MOL
InChI Key PBJYAFXPNPEHJK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
4.72
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33N3O2
MW 443.59
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.29

Activity Summary

IC50 1 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 7.24 7.24 57.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 57.7 nM 7.24 Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... 34081857

Literature References

PubMed DOI Target Context # Activities
34081857 10.1021/acs.jmedchem.0c01961 K562 1
34081857 10.1021/acs.jmedchem.0c01961 SK-OV-3 1
34081857 10.1021/acs.jmedchem.0c01961 Ramos 1

Data from ChEMBL 36 via Core Engine