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Compound Detail

CHEMBL4541930

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CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc3[nH]ncc3c2C[C@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4541930
Phase Preclinical
Structure Type MOL
InChI Key CZDSGCCSLPSVEF-XWHIVXILSA-N
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
4.65
ALogP
3
HBA
2
HBD
69.2
PSA (Ų)
0.62
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 C24H27N3O2
MW 389.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.25

Activity Summary

IC50 2 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 9.2 8.6 0.6 2

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.034 - Rattus norvegicus
Fu 0.022 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 0.631 nM 9.2 Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in mu... 30640465
Estrogen receptor IC50 = 10.0 nM 8.0 Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculo... 30640465

Literature References

PubMed DOI Target Context # Activities
30640465 10.1021/acs.jmedchem.8b01837 ADMET 5
30640465 10.1021/acs.jmedchem.8b01837 Estrogen receptor 2

Data from ChEMBL 36 via Core Engine