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Compound Detail

CHEMBL1991089

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COC(=O)c1ccc(NCC2=CC(=O)c3ccccc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1991089
Phase Preclinical
Structure Type MOL
InChI Key JJDSELOYDNQKKK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

321.3
MW (Da)
2.89
ALogP
5
HBA
1
HBD
72.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15NO4
MW 321.33
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.11

Activity Summary

IC50 1 meas. best 4.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 4.02 4.02 95300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 95300.0 nM 4.02 Inhibition of recombinant human aromatase preincubated for 10 mins followed by s... 30822713

Literature References

PubMed DOI Target Context # Activities
30822713 10.1016/j.ejmech.2019.02.045 Aromatase 7
30822713 10.1016/j.ejmech.2019.02.045 MCF7 1
30822713 10.1016/j.ejmech.2019.02.045 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine