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Compound Detail

CHEMBL1563246

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CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C

Basic Information

ChEMBL ID CHEMBL1563246
Phase Preclinical
Structure Type MOL
InChI Key BFZHCUBIASXHPK-QJSKAATBSA-N
5
Targets
13
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

330.5
MW (Da)
3.69
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H30O3
MW 330.47
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 2.51

Activity Summary

EC50 9 meas. best 6.28
IC50 3 meas. best 6.48
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL3072
IC50 6.48 6.48 330.0 1
11-beta-hydroxysteroid dehydrogenase type 2
CHEMBL3746
IC50 6.4 6.4 400.0 1
Rattus norvegicus
CHEMBL376
EC50 6.28 6.28 524.8 7
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
IC50 6.2 6.2 630.0 1
Cavia porcellus
CHEMBL369
EC50 5.39 5.39 4073.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 330.0 nM 6.48 In vitro antagonist activity against rat prostatic androgen receptor (AR) 3783591
11-beta-hydroxysteroid dehydrogenase type 2 IC50 = 400.0 nM 6.4 Inhibition of human recombinant 11beta-HSD2 expressed in HEK293 cells assessed a... 24074876
Rattus norvegicus EC50 = 524.81 nM 6.28 Negative logarithm of the molar concentration required to relax rat aorta precon... -
Rattus norvegicus EC50 = 524.81 nM 6.28 Spontaneous relaxant activity in rat aorta precontracted with 30 mM KCl -
Rattus norvegicus EC50 = 524.81 nM 6.28 Negative logarithm of the molar concentration of compound required to relax rat ... -
Rattus norvegicus EC50 = 524.81 nM 6.28 Negative logarithm of the molar concentration required to relax rat aorta precon... -
Rattus norvegicus EC50 = 524.81 nM 6.28 Relaxation of rat aorta smooth muscle precontracted with 30 mM KCl (Negative log... -
Rattus norvegicus EC50 = 524.81 nM 6.28 Negative logarithm of the molar concentration required to relax rat aorta precon... -
Rattus norvegicus EC50 = 524.81 nM 6.28 Tested for relaxation of rat aorta smooth muscle precontracted with 30 mM KCI by... -
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 630.0 nM 6.2 Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed a... 24074876
Cavia porcellus EC50 = 4073.8 nM 5.39 Inhibition of spontaneous tone in guinea pig trachaelis -
Cavia porcellus EC50 = 4073.8 nM 5.39 Tested for the ability to inhibit spontaneous tone in guinea pig trachealis by 5... -

Literature References

PubMed DOI Target Context # Activities
926114 10.1021/jm00219a006 Progesterone receptor 3
- 10.1016/S0960-894X(00)80297-8 Cavia porcellus 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
24074876 10.1016/j.bmc.2013.08.068 11-beta-hydroxysteroid dehydrogenase type 2 2
24074876 10.1016/j.bmc.2013.08.068 11-beta-hydroxysteroid dehydrogenase 1 2
- 10.1016/0960-894X(95)00007-G Rattus norvegicus 2
- 10.1016/S0960-894X(00)80297-8 Rattus norvegicus 2
- 10.1016/S0960-894X(01)80835-0 Rattus norvegicus 2
- 10.1016/S0960-894X(00)80298-X Rattus norvegicus 2
- 10.1016/S0960-894X(01)80729-0 Rattus norvegicus 2
- 10.1016/S0960-894X(01)81242-7 Rattus norvegicus 2
- 10.1016/S0960-894X(01)80551-5 Cavia porcellus 2
- 10.1016/S0960-894X(01)80551-5 Rattus norvegicus 2
8336339 10.1021/jm00066a009 Unchecked 1
8336339 10.1021/jm00066a009 Rattus norvegicus 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 2B7 1
3783591 10.1021/jm00161a028 Androgen receptor 1
3783591 10.1021/jm00161a028 3-oxo-5-alpha-steroid 4-dehydrogenase 2 1
926114 10.1021/jm00219a006 Unchecked 1

Data from ChEMBL 36 via Core Engine