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Compound Detail

CHEMBL4527655

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Cc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CC(C)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4527655
Phase Preclinical
Structure Type MOL
InChI Key ZVCPMSYHWCDWSA-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
6.27
ALogP
6
HBA
1
HBD
59.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27NO4S
MW 473.59
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.81

Activity Summary

IC50 4 meas. best 10.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 10.38 9.98 0.0 2
Estrogen receptor
CHEMBL206
 IC50 9.59 9.155 0.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.04169 nM 10.38 Antiproliferative activity against human MCF7:WS8 cells assessed as reduction in... 31746603
Estrogen receptor IC50 = 0.257 nM 9.59 Inhibition of ERalpha in human MCF7:WS8 cells assessed as increase in degradatio... 31746603
Unchecked IC50 = 0.263 nM 9.58 Antiproliferative activity against human MCF7:5C cells assessed as reduction in ... 31746603
Estrogen receptor IC50 = 1.9 nM 8.72 Antagonist activity at ERalpha in human MCF7:WS8 cells incubated for 18 hrs by d... 31746603

Literature References

PubMed DOI Target Context # Activities
31746603 10.1021/acs.jmedchem.9b01580 Unchecked 4
31746603 10.1021/acs.jmedchem.9b01580 Estrogen receptor 3

Data from ChEMBL 36 via Core Engine