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Compound Detail

CHEMBL4447374

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Cc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CC[C@@H](CF)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4447374
Phase Preclinical
Structure Type MOL
InChI Key DDJGQXZIOWYRGJ-FQEVSTJZSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

505.6
MW (Da)
6.61
ALogP
6
HBA
1
HBD
59.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28FNO4S
MW 505.61
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.89

Activity Summary

IC50 3 meas. best 10.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 10.9 10.48 0.0 2
Estrogen receptor
CHEMBL206
 IC50 7.98 7.98 10.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.01259 nM 10.9 Antiproliferative activity against human MCF7:WS8 cells assessed as reduction in... 31746603
Unchecked IC50 = 0.0871 nM 10.06 Antiproliferative activity against human MCF7:5C cells assessed as reduction in ... 31746603
Estrogen receptor IC50 = 10.47 nM 7.98 Inhibition of ERalpha in human MCF7:WS8 cells assessed as increase in degradatio... 31746603

Literature References

PubMed DOI Target Context # Activities
31746603 10.1021/acs.jmedchem.9b01580 Unchecked 4
31746603 10.1021/acs.jmedchem.9b01580 Estrogen receptor 2

Data from ChEMBL 36 via Core Engine