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Compound Detail

CHEMBL4787201

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O=C1CCC(N2Cc3cc(CNC(=O)C(=O)c4ccccc4)ccc3C2=O)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4787201
Phase Preclinical
Structure Type MOL
InChI Key KOPIYCJOIBQNAV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
0.95
ALogP
5
HBA
2
HBD
112.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19N3O5
MW 405.41
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.30

Activity Summary

IC50 2 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KG-1
CHEMBL612264
 IC50 8.05 8.05 9.0 1
THLE-2
CHEMBL4296500
 IC50 6.71 6.71 196.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KG-1 IC50 = 9.0 nM 8.05 Antiproliferative activity against human KG-1 cells assessed as reduction in cel... 33591756
THLE-2 IC50 = 196.0 nM 6.71 Cytotoxicity against human THLE-2 cells assessed as cell viability incubated for... 33591756

Literature References

PubMed DOI Target Context # Activities
33591756 10.1021/acs.jmedchem.0c01489 KG-1 1
33591756 10.1021/acs.jmedchem.0c01489 THLE-2 1
33591756 10.1021/acs.jmedchem.0c01489 Unchecked 1

Data from ChEMBL 36 via Core Engine