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Compound Detail

CHEMBL4855214

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COc1ccc(/C=C2/SC(NN3Cc4ccccc4N=C3c3ccccc3)=NC2=O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4855214
Phase Preclinical
Structure Type MOL
InChI Key SNYLVRWFDHEIBW-HZHRSRAPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
4.77
ALogP
7
HBA
1
HBD
75.5
PSA (Ų)
0.54
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 C26H22N4O3S
MW 470.55
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.66

Activity Summary

IC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.0 6.0 1003.0 1
A549
CHEMBL392
 IC50 4.35 4.35 44700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1003.0 nM 6.0 Cytotoxicity against human MCF7 cells incubated for 2 to 4 hrs by MTT assay 33771586
A549 IC50 = 44700.0 nM 4.35 Cytotoxicity against human A549 cells incubated for 2 to 4 hrs by MTT assay 33771586

Literature References

PubMed DOI Target Context # Activities
33771586 10.1016/j.bmcl.2021.127987 A549 1
33771586 10.1016/j.bmcl.2021.127987 MCF7 1

Data from ChEMBL 36 via Core Engine