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Compound Detail

CHEMBL467987

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C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467987
Phase Preclinical
Structure Type MOL
InChI Key DILDHNKDVHLEQB-XSSYPUMDSA-N
8
Targets
14
Activities
3
Assay Types
0
PK Parameters
13
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 2.23

Activity Summary

IC50 9 meas. best 5.52
EC50 3 meas. best 6.3
Ki 2 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL2093866
 EC50 6.3 6.04 504.0 2
Disabled homolog 2-interacting protein
CHEMBL4523330
 Ki 5.9 5.9 1260.0 1
Unchecked
CHEMBL612545
 Ki 5.9 5.9 1260.0 1
Adenylate cyclase type 10
CHEMBL5854
 IC50 5.52 5.52 3000.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 5.39 5.39 4071.0 1
Unchecked
CHEMBL612545
 IC50 5.32 4.8367 4760.0 3
Androgen receptor
CHEMBL3072
 IC50 5.07 5.07 8511.4 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 4.68 4.5667 20900.0 3
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.14 4.14 72500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor EC50 = 504.0 nM 6.3 Induction of pS2 mRNA expression in human MCF-7 mammary carcinoma cells 8627615
Disabled homolog 2-interacting protein Ki = 1260.0 nM 5.9 Binding affinity to human Dab2 DH domain (33 to 191 residues) expressed in Esche... -
Unchecked Ki = 1260.0 nM 5.9 Fluorescence Polarization Assay: Fluorescence polarization (FP) data were measur... -
Estrogen receptor EC50 = 1660.0 nM 5.78 Affinity estrogen receptor of MCF-7 human mammary cancer cells 8627615
Adenylate cyclase type 10 IC50 = 3000.0 nM 5.52 Inhibition of human recombinant soluble adenylyl cyclase 18630896
Heat shock factor protein 1 EC50 = 4071.0 nM 5.39 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... -
Unchecked IC50 = 4760.0 nM 5.32 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Androgen receptor IC50 = 8511.38 nM 5.07 Inhibitory concentration against recombinant rat androgen receptor expressed in ... 16134935
Unchecked IC50 = 14300.0 nM 4.84 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 20900.0 nM 4.68 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 25000.0 nM 4.6 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 38000.0 nM 4.42 PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ... -
Unchecked IC50 = 45000.0 nM 4.35 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Glucose-6-phosphate 1-dehydrogenase IC50 = 72500.0 nM 4.14 PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... -

Literature References

PubMed DOI Target Context # Activities
8627615 10.1021/jm9508245 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
18630896 10.1021/jm800481q Adenylate cyclase type 10 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A10 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 1A7 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