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Compound Detail

CHEMBL4761509

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COc1ccc(Nc2nc(Oc3cccc(NC(=O)C=C(C)C)c3)c3sccc3n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4761509
Phase Preclinical
Structure Type MOL
InChI Key CQOSMNCXLQSNSH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
5.54
ALogP
8
HBA
2
HBD
98.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N5O3S
MW 447.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.82

Activity Summary

IC50 2 meas. best 4.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L02
CHEMBL4296457
 IC50 4.43 4.43 36930.0 1
A549
CHEMBL392
 IC50 4.4 4.4 40120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L02 IC50 = 36930.0 nM 4.43 Cytotoxicity against human L02 cells assessed as inhibition of cell proliferatio... 32679450
A549 IC50 = 40120.0 nM 4.4 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 32679450

Literature References

PubMed DOI Target Context # Activities
32679450 10.1016/j.ejmech.2020.112511 MCF7 1
32679450 10.1016/j.ejmech.2020.112511 HeLa 1
32679450 10.1016/j.ejmech.2020.112511 A-431 1
32679450 10.1016/j.ejmech.2020.112511 A549 1
32679450 10.1016/j.ejmech.2020.112511 L02 1

Data from ChEMBL 36 via Core Engine