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Compound Detail

CHEMBL1339546

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O=C(CCCc1nc(-c2ccccc2Cl)no1)NC1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1339546
Phase Preclinical
Structure Type MOL
InChI Key GHGKDXIKDAEWDX-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

333.8
MW (Da)
3.77
ALogP
4
HBA
1
HBD
68.0
PSA (Ų)
0.87
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20ClN3O2
MW 333.82
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.01

Activity Summary

IC50 6 meas. best 5.99
EC50 3 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.22 5.8433 606.0 3
Unchecked
CHEMBL612545
 IC50 5.99 5.4867 1020.0 3
Nuclear receptor coactivator 3
CHEMBL1615382
 IC50 5.45 5.45 3593.0 1
Nuclear receptor coactivator 1
CHEMBL1615387
 IC50 4.97 4.97 10615.0 1
Tegument protein VP16
CHEMBL4218
 IC50 4.87 4.87 13594.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 606.0 nM 6.22 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 822.0 nM 6.08 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 1020.0 nM 5.99 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... -
Unchecked IC50 = 1250.0 nM 5.9 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... -
Nuclear receptor coactivator 3 IC50 = 3593.0 nM 5.45 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivat... -
Unchecked EC50 = 5932.0 nM 5.23 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Nuclear receptor coactivator 1 IC50 = 10615.0 nM 4.97 PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... -
Tegument protein VP16 IC50 = 13594.0 nM 4.87 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivat... -
Unchecked IC50 = 27100.0 nM 4.57 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... -

Data from ChEMBL 36 via Core Engine