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Compound Detail

CHEMBL1373969

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O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)CCl)c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1373969
Phase Preclinical
Structure Type MOL
InChI Key BLDIGKDTIQNPDL-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

420.3
MW (Da)
4.50
ALogP
3
HBA
1
HBD
62.3
PSA (Ų)
0.70
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 C21H23Cl2N3O2
MW 420.34
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.75

Activity Summary

EC50 5 meas. best 6.46
IC50 3 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.46 5.6367 349.0 3
Protein RecA
CHEMBL1741171
 EC50 6.33 6.33 467.0 1
Nuclear receptor coactivator 3
CHEMBL1615382
 IC50 6.3 6.3 503.1 1
Unchecked
CHEMBL612545
 EC50 5.56 5.56 2771.0 1
Tegument protein VP16
CHEMBL4218
 IC50 5.33 5.33 4713.0 1
Nuclear receptor coactivator 1
CHEMBL1615387
 IC50 5.16 5.16 6913.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 349.0 nM 6.46 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Protein RecA EC50 = 467.0 nM 6.33 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Nuclear receptor coactivator 3 IC50 = 503.09 nM 6.3 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivat... -
Unchecked EC50 = 2771.0 nM 5.56 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Tegument protein VP16 IC50 = 4713.0 nM 5.33 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivat... -
BJ EC50 = 5053.0 nM 5.3 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Nuclear receptor coactivator 1 IC50 = 6913.0 nM 5.16 PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... -
BJ EC50 = 7061.0 nM 5.15 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Data from ChEMBL 36 via Core Engine