Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4474808

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N[C@@H]1CCN(Cc2cc(O)c3cc(F)ccc3n2)C[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4474808
Phase Preclinical
Structure Type MOL
InChI Key MPCFABUTRZRHBT-IUODEOHRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
0.97
ALogP
5
HBA
3
HBD
82.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18FN3O2
MW 291.33
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.88

Activity Summary

IC50 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 4.68 4.68 20900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 20900.0 nM 4.68 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