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Compound Detail

CHEMBL1605172

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Cc1ccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1605172
Phase Preclinical
Structure Type MOL
InChI Key JDJIWCZWIJBATK-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

348.5
MW (Da)
2.55
ALogP
6
HBA
1
HBD
54.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N4OS2
MW 348.50
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.90

Activity Summary

IC50 10 meas. best 7.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 7.84 7.09 14.4 2
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 6.6 5.9675 250.0 4
DNA dC->dU-editing enzyme APOBEC-3G
CHEMBL1741217
 IC50 5.1 5.1 7990.0 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 4.8 4.4033 16000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 14.4 nM 7.84 PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... -
Dual specificity protein phosphatase 3 IC50 = 250.0 nM 6.6 PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. ... -
Dual specificity protein phosphatase 3 IC50 = 402.0 nM 6.4 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies ... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 455.0 nM 6.34 PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluoresce... -
Dual specificity protein phosphatase 3 IC50 = 2330.0 nM 5.63 PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that... -
Dual specificity protein phosphatase 3 IC50 = 5730.0 nM 5.24 PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit... -
DNA dC->dU-editing enzyme APOBEC-3G IC50 = 7990.0 nM 5.1 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 16000.0 nM 4.8 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 55200.0 nM 4.26 PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 70600.0 nM 4.15 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -

Data from ChEMBL 36 via Core Engine