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Compound Detail

CHEMBL1966168

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O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1966168
Phase Preclinical
Structure Type MOL
InChI Key HZNIIVLXLZHRBE-AUEPDCJTSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

474.0
MW (Da)
5.21
ALogP
7
HBA
2
HBD
83.0
PSA (Ų)
0.21
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16ClN5OS3
MW 474.04
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -2.14

Activity Summary

IC50 7 meas. best 5.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SUMO-activating enzyme
CHEMBL2095174
 IC50 5.81 5.065 1540.0 2
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.42 5.105 3820.0 2
26S proteasome non-ATPase regulatory subunit 14
CHEMBL2007629
 IC50 5.0 5.0 9990.0 1
Dual specificity protein phosphatase 6
CHEMBL5511
 IC50 4.12 4.12 76500.0 1
Prothrombin
CHEMBL4471
 IC50 4.08 4.08 82500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SUMO-activating enzyme IC50 = 1540.0 nM 5.81 PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... -
Dual specificity protein phosphatase 3 IC50 = 3820.0 nM 5.42 PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit... -
26S proteasome non-ATPase regulatory subunit 14 IC50 = 9990.0 nM 5.0 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F... -
Dual specificity protein phosphatase 3 IC50 = 16200.0 nM 4.79 PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that... -
SUMO-activating enzyme IC50 = 48340.0 nM 4.32 PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... -
Dual specificity protein phosphatase 6 IC50 = 76500.0 nM 4.12 PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela... -
Prothrombin IC50 = 82500.0 nM 4.08 PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ... -

Data from ChEMBL 36 via Core Engine