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Compound Detail

CHEMBL5405988

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COc1ccc2[nH]cc(S(C)(=O)=Nc3cc(OC)c(OC)c(OC)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5405988
Phase Preclinical
Structure Type MOL
InChI Key OONYBPOJKJPPKL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
3.99
ALogP
6
HBA
1
HBD
82.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N2O5S
MW 390.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.36

Activity Summary

IC50 2 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CWR22R
CHEMBL612657
 IC50 5.57 5.57 2680.0 1
MCF7
CHEMBL387
 IC50 4.41 4.41 38830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CWR22R IC50 = 2680.0 nM 5.57 Anticancer activity against human 22Rv1 cells assessed as cell growth inhibition... 37659217
MCF7 IC50 = 38830.0 nM 4.41 Anticancer activity against human MCF7 cells assessed as cell growth inhibition ... 37659217

Literature References

PubMed DOI Target Context # Activities
37659217 10.1016/j.bmc.2023.117459 CWR22R 1
37659217 10.1016/j.bmc.2023.117459 LNCaP C4-2 1
37659217 10.1016/j.bmc.2023.117459 PC-3 1
37659217 10.1016/j.bmc.2023.117459 MCF7 1
37659217 10.1016/j.bmc.2023.117459 HEK293 1

Data from ChEMBL 36 via Core Engine