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Compound Detail

CHEMBL1097371

11BETA,13-DIHYDRO-10-EPI-8-DEOXYCUMAM-BRIN B
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CC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@]2(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1097371
Name 11BETA,13-DIHYDRO-10-EPI-8-DEOXYCUMAM-BRIN B
Phase Preclinical
Structure Type MOL
InChI Key CWACFPQPFUIHTR-WBSYEDSCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
2.29
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H22O3
MW 250.34
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 3.32

Activity Summary

IC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 2.0 nM 8.7 Inhibition of human placental microsome CYP19 20413308

Literature References

PubMed DOI Target Context # Activities
20413308 10.1016/j.bmcl.2010.03.113 Aromatase 1

Data from ChEMBL 36 via Core Engine