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Compound Detail

CHEMBL4749221

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O=C(Cc1ccccc1)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4749221
Phase Preclinical
Structure Type MOL
InChI Key CGGOJJPTDGHQBH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
1.31
ALogP
4
HBA
2
HBD
95.6
PSA (Ų)
0.75
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 C22H21N3O4
MW 391.43
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.39

Activity Summary

IC50 2 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KG-1
CHEMBL612264
 IC50 7.43 7.43 37.0 1
THLE-2
CHEMBL4296500
 IC50 6.64 6.64 231.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KG-1 IC50 = 37.0 nM 7.43 Antiproliferative activity against human KG-1 cells assessed as reduction in cel... 33591756
THLE-2 IC50 = 231.0 nM 6.64 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