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Compound Detail

CHEMBL4753109

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CC(C)/C=C/C(=O)Nc1cccc(Oc2nc(Nc3cccc(C#N)c3)nc3c2CSCC3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4753109
Phase Preclinical
Structure Type MOL
InChI Key VEDBCFVAYUCIRY-MDZDMXLPSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
5.82
ALogP
7
HBA
2
HBD
99.9
PSA (Ų)
0.42
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 C26H25N5O2S
MW 471.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.37

Activity Summary

IC50 3 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.64 4.64 22750.0 1
MCF7
CHEMBL387
 IC50 4.53 4.53 29550.0 1
A549
CHEMBL392
 IC50 4.45 4.45 35910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 22750.0 nM 4.64 Antiproliferation activity against human HeLa cells assessed as reduction in cel... 32912435
MCF7 IC50 = 29550.0 nM 4.53 Antiproliferation activity against human MCF7 cells assessed as reduction in cel... 32912435
A549 IC50 = 35910.0 nM 4.45 Antiproliferation activity against human A549 cells assessed as reduction in cel... 32912435

Literature References

PubMed DOI Target Context # Activities
32912435 10.1016/j.bmc.2020.115669 A549 1
32912435 10.1016/j.bmc.2020.115669 NCI-H1975 1
32912435 10.1016/j.bmc.2020.115669 HeLa 1
32912435 10.1016/j.bmc.2020.115669 MCF7 1
32912435 10.1016/j.bmc.2020.115669 L02 1
32912435 10.1016/j.bmc.2020.115669 Unchecked 1

Data from ChEMBL 36 via Core Engine