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Compound Detail

CHEMBL3645217

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O=C(O)CCC(=O)Nc1ccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3645217
Phase Preclinical
Structure Type MOL
InChI Key ZTMKPXUZAMIYCW-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
5.39
ALogP
4
HBA
4
HBD
106.9
PSA (Ų)
0.33
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 C26H21NO5
MW 427.46
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.07

Activity Summary

IC50 9 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1A2
CHEMBL3356
 IC50 7.85 6.56 14.0 2
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 7.7 7.7 20.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.82 6.82 150.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 6.66 6.66 221.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 6.06 6.06 880.0 1
17-beta-hydroxysteroid dehydrogenase type 2
CHEMBL2789
 IC50 5.94 5.94 1160.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.64 4.64 22900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1A2 IC50 = 14.0 nM 7.85 Inhibition Assay: Inhibition assay using P450 CYP enzymes. -
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 20.0 nM 7.7 Radioactivity Assay: The determination of IC50 values was performed with enzyme ... -
Cytochrome P450 2C9 IC50 = 150.0 nM 6.82 Inhibition Assay: Inhibition assay using P450 CYP enzymes. -
Cytochrome P450 3A4 IC50 = 221.0 nM 6.66 Inhibition Assay: Inhibition assay using P450 CYP enzymes. -
Cytochrome P450 2C19 IC50 = 880.0 nM 6.06 Inhibition Assay: Inhibition assay using P450 CYP enzymes. -
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 1160.0 nM 5.94 Radioactivity Assay: The determination of IC50 values was performed with enzyme ... -
Cytochrome P450 1A2 IC50 = 5340.0 nM 5.27 Inhibition Assay: Inhibition assay using P450 CYP enzymes. -
Cytochrome P450 2D6 IC50 = 22900.0 nM 4.64 Inhibition Assay: Inhibition assay using P450 CYP enzymes. -
Cytochrome P450 2D6 IC50 = 22900.0 nM 4.64 Inhibition Assay: Inhibition assay using P450 CYP enzymes. -

Data from ChEMBL 36 via Core Engine