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Compound Detail

CHEMBL1528660

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Nc1ccc(-c2cc3ccccc3oc2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1528660
Phase Preclinical
Structure Type MOL
InChI Key LYIBWAQRUZXFGC-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

237.3
MW (Da)
3.04
ALogP
3
HBA
1
HBD
56.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H11NO2
MW 237.26
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.20

Activity Summary

IC50 5 meas. best 6.62
EC50 3 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.9 6.7933 125.0 3
Unchecked
CHEMBL612545
 IC50 6.62 6.16 240.0 3
Nuclear receptor coactivator 3
CHEMBL1615382
 IC50 5.44 5.44 3620.0 1
Nuclear receptor coactivator 1
CHEMBL1615387
 IC50 5.05 5.05 8959.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 125.0 nM 6.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 156.0 nM 6.81 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 215.0 nM 6.67 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked IC50 = 240.0 nM 6.62 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... -
Unchecked IC50 = 390.0 nM 6.41 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... -
Unchecked IC50 = 3530.0 nM 5.45 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... -
Nuclear receptor coactivator 3 IC50 = 3620.0 nM 5.44 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivat... -
Nuclear receptor coactivator 1 IC50 = 8959.0 nM 5.05 PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... -

Literature References

PubMed DOI Target Context # Activities
21391687 10.1021/jm101489w Unchecked 1
21391687 10.1021/jm101489w Myelin basic protein 1

Data from ChEMBL 36 via Core Engine