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Compound Detail

CHEMBL4067493

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Cc1cc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4067493
Phase Preclinical
Structure Type MOL
InChI Key UFNDUDYGPWPHDE-NYYWCZLTSA-N
1
Targets
3
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
6.18
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18O5S
MW 418.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness 0.17

Activity Summary

IC50 3 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 7.75 6.91 18.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL - - Rattus norvegicus
CL 46.0 mL.min-1.kg-1 Mus musculus
Cmax - - Rattus norvegicus
Cmax 46.0 nM Mus musculus
F - % Rattus norvegicus
F 2.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 18.0 nM 7.75 ERalpha Degradation (MCF7 Cells): Plate MCF7 cells at 0.3 million cells/mL (100 ... -
Estrogen receptor IC50 = 327.0 nM 6.49 Induction of selective estrogen receptor alpha degradation in human MCF7 cells h... 29562737
Estrogen receptor IC50 = 327.0 nM 6.49 ER Transcription Assay (MCF7 Cells): The ER transcription assay is a reporter as... -

Literature References

PubMed DOI Target Context # Activities
29562737 10.1021/acs.jmedchem.7b01682 Rattus norvegicus 3
29562737 10.1021/acs.jmedchem.7b01682 Mus musculus 3
29562737 10.1021/acs.jmedchem.7b01682 Estrogen receptor 2

Data from ChEMBL 36 via Core Engine