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Compound Detail

CHEMBL342418

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N#CC(c1ccc(O)cc1)C(C#N)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL342418
Phase Preclinical
Structure Type MOL
InChI Key CVYGUAJDEHYTCH-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
3.01
ALogP
4
HBA
2
HBD
88.0
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12N2O2
MW 264.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.01

Activity Summary

EC50 4 meas. best 9.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 EC50 9.39 9.385 0.4 2
Estrogen receptor
CHEMBL206
 EC50 7.85 7.8 14.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta EC50 = 0.41 nM 9.39 Transcriptional potency (EC50) at Human estrogen receptor Beta 11708925
Estrogen receptor beta EC50 = 0.42 nM 9.38 Transcriptional potency (EC50) at Human estrogen receptor Beta 11708925
Estrogen receptor EC50 = 14.0 nM 7.85 Transcriptional potency (EC50) at Human estrogen receptor alpha 11708925
Estrogen receptor EC50 = 18.0 nM 7.75 Transcriptional potency (EC50) at Human estrogen receptor alpha 11708925

Literature References

PubMed DOI Target Context # Activities
11708925 10.1021/jm010254a Estrogen receptor 12
11708925 10.1021/jm010254a Estrogen receptor beta 6

Data from ChEMBL 36 via Core Engine