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Compound Detail

CHEMBL1976317

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CC(=O)/C(=N\Nc1ccc(Cl)cc1Cl)Sc1cccc2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1976317
Phase Preclinical
Structure Type MOL
InChI Key XPUVYFAZUFZFKC-PTGBLXJZSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

390.3
MW (Da)
5.65
ALogP
5
HBA
1
HBD
54.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13Cl2N3OS
MW 390.30
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.46

Activity Summary

IC50 5 meas. best 5.95
EC50 4 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.54 5.5333 289.0 3
Zinc finger protein GLI1
CHEMBL5007
 IC50 5.95 5.95 1120.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 5.03 5.03 9320.0 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 4.97 4.97 10586.0 1
Hexokinase HKDC1
CHEMBL1741200
 EC50 4.81 4.81 15500.0 1
26S proteasome non-ATPase regulatory subunit 14
CHEMBL2007629
 IC50 4.49 4.49 32200.0 1
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 4.38 4.38 41300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 289.0 nM 6.54 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Zinc finger protein GLI1 IC50 = 1120.0 nM 5.95 PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SU... -
Unchecked EC50 = 3260.0 nM 5.49 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Kappa-type opioid receptor IC50 = 9320.0 nM 5.03 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Type-1 angiotensin II receptor IC50 = 10586.0 nM 4.97 PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... -
Hexokinase HKDC1 EC50 = 15500.0 nM 4.81 PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ... -
Unchecked EC50 = 26667.0 nM 4.57 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
26S proteasome non-ATPase regulatory subunit 14 IC50 = 32200.0 nM 4.49 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 41300.0 nM 4.38 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -

Data from ChEMBL 36 via Core Engine