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Compound Detail

CHEMBL1412489

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C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1412489
Phase Preclinical
Structure Type MOL
InChI Key QOZFCKXEVSGWGS-ZHIYBZGJSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
3.31
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.64
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 C18H24O3
MW 288.39
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 2.30

Activity Summary

IC50 7 meas. best 5.91
EC50 2 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL2093866
 EC50 7.18 6.74 65.4 2
Aspartyl aminopeptidase
CHEMBL1293263
 IC50 5.91 5.91 1220.0 1
Androgen receptor
CHEMBL3072
 IC50 5.59 5.59 2570.4 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 5.4 4.81 4020.0 3
Mannose-6-phosphate isomerase
CHEMBL2758
 IC50 4.54 4.54 29007.0 1
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.54 4.54 29100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor EC50 = 65.4 nM 7.18 Induction of pS2 Gene expression in human MCF-7 cells 9371241
Estrogen receptor EC50 = 506.0 nM 6.3 Affinity for estrogen receptor of human MCF-7 cells 9371241
Aspartyl aminopeptidase IC50 = 1220.0 nM 5.91 PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay fo... -
Androgen receptor IC50 = 2570.4 nM 5.59 Inhibitory concentration against recombinant rat androgen receptor expressed in ... 16134935
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 4020.0 nM 5.4 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 22300.0 nM 4.65 PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ... -
Mannose-6-phosphate isomerase IC50 = 29007.0 nM 4.54 PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... -
Glucose-6-phosphate 1-dehydrogenase IC50 = 29100.0 nM 4.54 PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 41300.0 nM 4.38 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -

Literature References

PubMed DOI Target Context # Activities
9371241 10.1021/jm9701684 Estrogen receptor 4
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 2B7 3
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A1 2
9554872 10.1021/jm970725m Nucleic Acid 1
16134935 10.1021/jm050403f Androgen receptor 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A3 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 2B4 1

Data from ChEMBL 36 via Core Engine