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Compound Detail

CHEMBL198159

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N#C[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL198159
Phase Preclinical
Structure Type MOL
InChI Key GHZHWDWADLAOIQ-ZDUSSCGKSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

239.3
MW (Da)
2.95
ALogP
3
HBA
2
HBD
64.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H13NO2
MW 239.27
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.27

Activity Summary

EC50 8 meas. best 9.1
Ki 1 meas. best 9.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL3021
 Ki 9.57 9.57 0.3 1
Estrogen receptor beta
CHEMBL242
 EC50 9.1 8.5075 0.8 4
Estrogen receptor
CHEMBL206
 EC50 8.54 6.9925 2.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta Ki = 0.27 nM 9.57 Displacement of [3H]E2 from rat ERbeta1 after 90 mins 22122563
Estrogen receptor beta EC50 = 0.8 nM 9.1 Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERbeta lig... 22122563
Estrogen receptor EC50 = 2.9 nM 8.54 Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERalpha li... 22122563
Estrogen receptor beta EC50 = 3.2 nM 8.49 Agonist activity at human ERbeta expressed in HEC-1 cells coexpressing beta-gal ... 22122563
Estrogen receptor beta EC50 = 3.4 nM 8.47 Agonist activity at human ERbeta expressed in U2OS cells coexpressing pCMX-hSRC3... 22122563
Estrogen receptor beta EC50 = 10.7 nM 7.97 Agonist activity at human N-His6-tagged terbium-labelled ERbeta ligand binding d... 22122563
Estrogen receptor EC50 = 205.0 nM 6.69 Agonist activity at human ERalpha expressed in U2OS cells coexpressing pCMX-hSRC... 22122563
Estrogen receptor EC50 = 286.0 nM 6.54 Agonist activity at human ERalpha expressed in HEC-1 cells coexpressing beta-gal... 22122563
Estrogen receptor EC50 = 637.0 nM 6.2 Agonist activity at human N-His6-tagged terbium-labelled ERalpha ligand binding ... 22122563

Literature References

PubMed DOI Target Context # Activities
22122563 10.1021/jm201436k Estrogen receptor beta 12
22122563 10.1021/jm201436k Estrogen receptor 11
22122563 10.1021/jm201436k Unchecked 5
16190762 10.1021/jm050121f Estrogen receptor 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
16190762 10.1021/jm050121f Estrogen receptor beta 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine