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Compound Detail

CHEMBL5080299

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Cc1ccccc1N(C)C(=O)c1ccc(-c2cc(C)c(O)c(C)c2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5080299
Phase Preclinical
Structure Type MOL
InChI Key HBJHIBFARBKTMT-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
7
PK Parameters
13
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
4.85
ALogP
3
HBA
1
HBD
53.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21NO3
MW 335.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.98

Activity Summary

IC50 5 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 8.54 8.3467 2.9 3
17-beta-hydroxysteroid dehydrogenase type 2
CHEMBL2789
 IC50 5.5 5.5 3155.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 18.2 mL.min-1.g-1 Homo sapiens
T1/2 0.8333 hr Homo sapiens
T1/2 0.3167 hr Rattus norvegicus
T1/2 0.6333 hr Homo sapiens
T1/2 0.635 hr Homo sapiens
T1/2 0.3167 hr Mus musculus
T1/2 0.3183 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 2.9 nM 8.54 Inhibition of human 17beta-HSD1 expressed in human T47D cells using [3H]E1 as su... 37369108
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 5.6 nM 8.25 Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... 34917255
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 5.6 nM 8.25 Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]E1 as sub... 37369108
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 3155.0 nM 5.5 Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... 34917255
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 3200.0 nM 5.5 Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]E2 as su... 37369108

Literature References

PubMed DOI Target Context # Activities
34917255 10.1021/acsmedchemlett.1c00462 ADMET 6
37369108 10.1021/acs.jmedchem.3c00571 ADMET 5
34917255 10.1021/acsmedchemlett.1c00462 Calu-1 4
37369108 10.1021/acs.jmedchem.3c00571 17-beta-hydroxysteroid dehydrogenase type 1 2
37369108 10.1021/acs.jmedchem.3c00571 Unchecked 2
34917255 10.1021/acsmedchemlett.1c00462 17-beta-hydroxysteroid dehydrogenase type 1 1
34917255 10.1021/acsmedchemlett.1c00462 17-beta-hydroxysteroid dehydrogenase type 2 1
34917255 10.1021/acsmedchemlett.1c00462 Unchecked 1
34917255 10.1021/acsmedchemlett.1c00462 Estrogen receptor 1
34917255 10.1021/acsmedchemlett.1c00462 Estrogen receptor beta 1
34917255 10.1021/acsmedchemlett.1c00462 HEK293 1
37369108 10.1021/acs.jmedchem.3c00571 Steryl-sulfatase 1
37369108 10.1021/acs.jmedchem.3c00571 17-beta-hydroxysteroid dehydrogenase type 2 1

Data from ChEMBL 36 via Core Engine