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Compound Detail

CHEMBL1391094

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Cc1ccc(NC(=O)c2cc(N3C(=O)C=CC3=O)ccc2N2CCOCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1391094
Phase Preclinical
Structure Type MOL
InChI Key QKXCOBBZMYPLCG-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
2.51
ALogP
5
HBA
1
HBD
79.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N3O4
MW 391.43
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.56

Activity Summary

IC50 7 meas. best 5.08
EC50 2 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.54 5.38 2848.0 2
Kappa-type opioid receptor
CHEMBL237
 IC50 5.08 4.85 8250.0 2
Melanocortin receptor 4
CHEMBL259
 IC50 4.92 4.92 11907.0 1
C-C chemokine receptor type 6
CHEMBL4423
 IC50 4.81 4.81 15600.0 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 4.8 4.8 15700.0 1
Unchecked
CHEMBL612545
 IC50 4.41 4.41 39020.0 1
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.28 4.28 53000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 2848.0 nM 5.54 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 6013.0 nM 5.22 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Kappa-type opioid receptor IC50 = 8250.0 nM 5.08 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Melanocortin receptor 4 IC50 = 11907.0 nM 4.92 PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay fo... -
C-C chemokine receptor type 6 IC50 = 15600.0 nM 4.81 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 15700.0 nM 4.8 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Kappa-type opioid receptor IC50 = 23735.0 nM 4.62 PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Re... -
Unchecked IC50 = 39020.0 nM 4.41 PUBCHEM_BIOASSAY: Counterscreen for biased ligands (antagonists) of the melanoco... -
Glucose-6-phosphate 1-dehydrogenase IC50 = 53000.0 nM 4.28 PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... -

Data from ChEMBL 36 via Core Engine