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Compound Detail

CHEMBL4744287

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C/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)cc3)nc3c2CSCC3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4744287
Phase Preclinical
Structure Type MOL
InChI Key SKOZXLQSDXSJCR-HWKANZROSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
5.33
ALogP
7
HBA
2
HBD
85.4
PSA (Ų)
0.47
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 C24H24N4O3S
MW 448.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.26

Activity Summary

IC50 2 meas. best 4.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.65 4.65 22240.0 1
MCF7
CHEMBL387
 IC50 4.61 4.61 24310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 22240.0 nM 4.65 Antiproliferation activity against human A549 cells assessed as reduction in cel... 32912435
MCF7 IC50 = 24310.0 nM 4.61 Antiproliferation activity against human MCF7 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