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Compound Detail

CHEMBL272195

EPIANDROSTERONE
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C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL272195
Name EPIANDROSTERONE
Phase Preclinical
Structure Type MOL
InChI Key QGXBDMJGAMFCBF-LUJOEAJASA-N
7
Targets
17
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

290.4
MW (Da)
3.96
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.73
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 C19H30O2
MW 290.45
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 2.66

Activity Summary

EC50 6 meas. best 6.06
IC50 6 meas. best 5.91
Ki 5 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5672
 Ki 6.34 6.325 460.0 2
Unchecked
CHEMBL612545
 EC50 6.06 6.0 877.0 2
T47D
CHEMBL614361
 IC50 5.91 5.91 1230.0 1
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.83 5.2333 1477.0 3
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 Ki 5.52 5.495 3000.0 2
Unchecked
CHEMBL612545
 IC50 5.52 5.385 3000.0 2
G-protein coupled bile acid receptor 1
CHEMBL5409
 EC50 5.5 5.5 3200.0 1
Unchecked
CHEMBL612545
 Ki 5.5 5.5 3200.0 1
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 5.03 5.03 9400.0 2
Jurkat
CHEMBL397
 IC50 4.54 4.54 28800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucose-6-phosphate 1-dehydrogenase Ki = 460.0 nM 6.34 Inhibition of Trypanosoma brucei G6PDH using NADP as substrate by Lineweaver-Bur... 19231202
Glucose-6-phosphate 1-dehydrogenase Ki = 490.0 nM 6.31 Inhibition of Trypanosoma brucei G6PDH using glucose-6-phosphate as substrate by... 19231202
Unchecked EC50 = 877.0 nM 6.06 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 1149.0 nM 5.94 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
T47D IC50 = 1230.0 nM 5.91 Antiproliferative activity against human T47D cells assessed as reduction in cel... 26866967
ATP-dependent molecular chaperone HSP82 EC50 = 1477.0 nM 5.83 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of Trypanosoma cruzi N-terminal His-tagged full-length glucose-6-phos... 28161253
Glucose-6-phosphate 1-dehydrogenase Ki = 3000.0 nM 5.52 Inhibition of human G6PDH using NADP as substrate by Lineweaver-Burke plot 19231202
G-protein coupled bile acid receptor 1 EC50 = 3200.0 nM 5.5 Agonist activity at human TGR5 expressed in CHO cells by luciferase assay 18307294
Unchecked Ki = 3200.0 nM 5.5 Inhibition of Trypanosoma cruzi N-terminal His-tagged full-length glucose-6-phos... 28161253
Glucose-6-phosphate 1-dehydrogenase Ki = 3400.0 nM 5.47 Inhibition of human G6PDH using glucose-6-phosphate as substrate by Lineweaver-B... 19231202
Unchecked IC50 = 5600.0 nM 5.25 Inhibition of His-tagged Trypanosoma cruzi G6PDH expressed in Escherichia coli B... 20570159
ATP-dependent molecular chaperone HSP82 EC50 = 5650.0 nM 5.25 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Glucose-6-phosphate 1-dehydrogenase IC50 = 9400.0 nM 5.03 Inhibition of G6PD (unknown origin) 35239352
Glucose-6-phosphate 1-dehydrogenase IC50 = 9400.0 nM 5.03 Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escheric... 22506561
ATP-dependent molecular chaperone HSP82 EC50 = 24159.0 nM 4.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
Jurkat IC50 = 28800.0 nM 4.54 Antiproliferative activity against human Jurkat cells assessed as reduction in c... 26866967

Literature References

PubMed DOI Target Context # Activities
19231202 10.1016/j.bmc.2009.01.068 Glucose-6-phosphate 1-dehydrogenase 4
26866967 10.1016/j.ejmech.2016.01.058 NON-PROTEIN TARGET 3
28161253 10.1016/j.bmc.2017.01.034 Unchecked 2
18307294 10.1021/jm7015864 G-protein coupled bile acid receptor 1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
19772289 10.1021/jm900921c 3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7 2
20570159 10.1016/j.bmc.2010.05.008 Unchecked 1
20570159 10.1016/j.bmc.2010.05.008 Trypanosoma cruzi 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A1 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A4 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A8 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 2B15 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 2B17 1
22506561 10.1021/jm300317k Glucose-6-phosphate 1-dehydrogenase 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1
26866967 10.1016/j.ejmech.2016.01.058 MCF7 1
26866967 10.1016/j.ejmech.2016.01.058 MDA-MB-231 1
19231202 10.1016/j.bmc.2009.01.068 Leishmania mexicana 1

Data from ChEMBL 36 via Core Engine