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Compound Detail

CHEMBL1312859

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COc1cc(NC(=O)COc2ccc(-n3cnnn3)cc2)c(OC)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1312859
Phase Preclinical
Structure Type MOL
InChI Key RJUHDYCEANVLOG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

389.8
MW (Da)
2.35
ALogP
8
HBA
1
HBD
100.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16ClN5O4
MW 389.80
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.56

Activity Summary

IC50 1 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 5.08 5.08 8308.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 8308.43 nM 5.08 PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Re... -

Data from ChEMBL 36 via Core Engine