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Compound Detail

CHEMBL1384373

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COc1cc2ccccc2cc1C(=O)Nc1sc2c(c1C(N)=O)CCN(C(C)C)C2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1384373
Phase Preclinical
Structure Type MOL
InChI Key DRXXNHVPDYGFPX-UHFFFAOYSA-N
Parent Compound CHEMBL1619190
Active Moiety CHEMBL1619190
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
4.03
ALogP
5
HBA
2
HBD
84.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26ClN3O3S
MW 460.00
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.56

Activity Summary

EC50 6 meas. best 5.7
IC50 2 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 EC50 5.7 5.265 2000.0 2
BJ
CHEMBL614358
 EC50 5.2 5.0767 6331.0 3
Unchecked
CHEMBL612545
 EC50 5.14 5.14 7156.0 1
Prothrombin
CHEMBL4471
 IC50 4.82 4.82 15100.0 1
26S proteasome non-ATPase regulatory subunit 14
CHEMBL2007629
 IC50 4.74 4.74 18100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor EC50 = 2000.0 nM 5.7 PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Agonists of the KOR Recep... -
BJ EC50 = 6331.0 nM 5.2 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 6848.0 nM 5.16 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 7156.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 13605.0 nM 4.87 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Kappa-type opioid receptor EC50 = 14800.0 nM 4.83 PUBCHEM_BIOASSAY: uHTS identification of small molecule agonists of the kappa op... -
Prothrombin IC50 = 15100.0 nM 4.82 PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ... -
26S proteasome non-ATPase regulatory subunit 14 IC50 = 18100.0 nM 4.74 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F... -

Data from ChEMBL 36 via Core Engine