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Compound Detail

CHEMBL1460470

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NS(=O)(=O)c1cc(C(=O)NC2CCSc3ccccc32)ccc1Cl

Basic Information

ChEMBL ID CHEMBL1460470
Phase Preclinical
Structure Type MOL
InChI Key LCOYYIYBAKWSIQ-UHFFFAOYSA-N
15
Targets
17
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

382.9
MW (Da)
2.95
ALogP
4
HBA
2
HBD
89.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15ClN2O3S2
MW 382.89
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.95

Activity Summary

IC50 12 meas. best 7.19
EC50 5 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein phosphatase 3
CHEMBL2635
IC50 7.19 7.0633 65.0 3
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
IC50 7.18 7.18 66.0 1
26S proteasome non-ATPase regulatory subunit 14
CHEMBL2007629
IC50 6.12 6.12 763.0 1
72 kDa type IV collagenase
CHEMBL333
IC50 5.57 5.57 2680.0 1
Dual specificity protein phosphatase 6
CHEMBL5511
IC50 5.53 5.53 2965.0 1
Likely tRNA 2'-phosphotransferase
CHEMBL1293308
IC50 5.36 5.36 4402.0 1
Cysteine protease ATG4B
CHEMBL1741221
IC50 5.18 5.18 6640.0 1
Envelope glycoprotein gp160
CHEMBL1293311
IC50 5.08 5.08 8220.0 1
RNA-binding protein pos-1
CHEMBL1293304
EC50 4.87 4.87 13436.0 1
Zinc finger protein mex-5
CHEMBL1293319
EC50 4.72 4.72 18903.0 1
Phospholipase A2
CHEMBL4426
IC50 4.62 4.62 24100.0 1
Prothrombin
CHEMBL4471
IC50 4.61 4.61 24500.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
EC50 4.31 4.31 49400.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
EC50 4.19 4.19 63900.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
EC50 4.17 4.17 68100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein phosphatase 3 IC50 = 65.0 nM 7.19 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies.... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 66.0 nM 7.18 PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... -
Dual specificity protein phosphatase 3 IC50 = 82.8 nM 7.08 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies ... -
Dual specificity protein phosphatase 3 IC50 = 121.0 nM 6.92 PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. ... -
26S proteasome non-ATPase regulatory subunit 14 IC50 = 763.0 nM 6.12 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F... -
72 kDa type IV collagenase IC50 = 2680.0 nM 5.57 PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ... -
Dual specificity protein phosphatase 6 IC50 = 2965.0 nM 5.53 PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as... -
Likely tRNA 2'-phosphotransferase IC50 = 4402.0 nM 5.36 PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do... -
Cysteine protease ATG4B IC50 = 6640.0 nM 5.18 PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i... -
Envelope glycoprotein gp160 IC50 = 8220.0 nM 5.08 PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... -
RNA-binding protein pos-1 EC50 = 13436.0 nM 4.87 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Zinc finger protein mex-5 EC50 = 18903.0 nM 4.72 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Phospholipase A2 IC50 = 24100.0 nM 4.62 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ... -
Prothrombin IC50 = 24500.0 nM 4.61 PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ... -
Intestinal-type alkaline phosphatase EC50 = 49400.0 nM 4.31 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -
Alkaline phosphatase, germ cell type EC50 = 63900.0 nM 4.19 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -
Alkaline phosphatase, tissue-nonspecific isozyme EC50 = 68100.0 nM 4.17 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -

Data from ChEMBL 36 via Core Engine