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Compound Detail

CHEMBL38472

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CCCCCCCCC1(c2ccncc2)CCC(=O)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL38472
Phase Preclinical
Structure Type MOL
InChI Key MXNNUYDUWHPTRU-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
3.51
ALogP
3
HBA
1
HBD
59.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H26N2O2
MW 302.42
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.26

Activity Summary

IC50 2 meas. best 6.48
Ki 2 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.05 6.875 90.0 2
Aromatase
CHEMBL1978
 IC50 6.48 6.35 330.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 90.0 nM 7.05 Inhibition of human placental cytochrome P450 19A1 with testosterone 3625703
Aromatase Ki = 200.0 nM 6.7 Inhibition of human placental cytochrome P450 19A1 with androstenedione 3625703
Aromatase IC50 = 330.0 nM 6.48 Inhibitory activity against human placental cytochrome P450 19A1 3625703
Aromatase IC50 = 600.0 nM 6.22 Inhibition of human placental cytochrome P450 19A1 with androstenedione 3625703

Literature References

PubMed DOI Target Context # Activities
3625703 10.1021/jm00392a004 Aromatase 4

Data from ChEMBL 36 via Core Engine