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Compound Detail

CHEMBL1505246

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Cc1cccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1505246
Phase Preclinical
Structure Type MOL
InChI Key MCFPJCQKKARTOZ-UHFFFAOYSA-N
3
Targets
7
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 -2.08

Activity Summary

IC50 7 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 6.97 5.7025 108.0 4
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 6.02 5.75 960.0 2
DNA dC->dU-editing enzyme APOBEC-3G
CHEMBL1741217
 IC50 4.91 4.91 12200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 108.0 nM 6.97 PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... -
Dual specificity protein phosphatase 3 IC50 = 960.0 nM 6.02 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies ... -
Dual specificity protein phosphatase 3 IC50 = 3320.0 nM 5.48 PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. ... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 3600.0 nM 5.44 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 4700.0 nM 5.33 PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluoresce... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 8470.0 nM 5.07 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... -
DNA dC->dU-editing enzyme APOBEC-3G IC50 = 12200.0 nM 4.91 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam... -

Data from ChEMBL 36 via Core Engine