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Compound Detail

CHEMBL3645215

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CCOC(=O)/C=C/c1c(OC)ccc2cc(-c3cccc(OC)c3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3645215
Phase Preclinical
Structure Type MOL
InChI Key WCLQUDCFQAVYPS-ACCUITESSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
5.10
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22O4
MW 362.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.15

Activity Summary

IC50 9 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 7.16 7.16 70.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.98 5.98 1050.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.8 5.8 1580.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.4 5.135 3990.0 2
17-beta-hydroxysteroid dehydrogenase type 2
CHEMBL2789
 IC50 5.25 5.25 5641.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.12 5.12 7540.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.49 4.49 32560.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 70.0 nM 7.16 Radioactivity Assay: The determination of IC50 values was performed with enzyme ... -
Cytochrome P450 2C9 IC50 = 1050.0 nM 5.98 Inhibition Assay: Inhibition assay using P450 CYP enzymes. -
Cytochrome P450 3A4 IC50 = 1580.0 nM 5.8 Inhibition Assay: Inhibition assay using P450 CYP enzymes. -
Cytochrome P450 1A2 IC50 = 3990.0 nM 5.4 Inhibition Assay: Inhibition assay using P450 CYP enzymes. -
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 5641.0 nM 5.25 Radioactivity Assay: The determination of IC50 values was performed with enzyme ... -
Cytochrome P450 2C19 IC50 = 7540.0 nM 5.12 Inhibition Assay: Inhibition assay using P450 CYP enzymes. -
Cytochrome P450 1A2 IC50 = 13400.0 nM 4.87 Inhibition Assay: Inhibition assay using P450 CYP enzymes. -
Cytochrome P450 2D6 IC50 = 32560.0 nM 4.49 Inhibition Assay: Inhibition assay using P450 CYP enzymes. -
Cytochrome P450 2D6 IC50 = 32560.0 nM 4.49 Inhibition Assay: Inhibition assay using P450 CYP enzymes. -

Data from ChEMBL 36 via Core Engine