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Compound Detail

CHEMBL1449836

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c1ccc(CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1449836
Phase Preclinical
Structure Type MOL
InChI Key QKTJLQPSNJEMRD-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
4.68
ALogP
6
HBA
0
HBD
65.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13N3O2S
MW 335.39
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.61

Activity Summary

IC50 8 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 6.55 5.6633 284.0 3
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.54 5.54 2916.0 1
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 IC50 5.26 5.26 5548.3 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.15 5.15 7060.0 1
Dual specificity protein phosphatase 6
CHEMBL5511
 IC50 4.62 4.62 23900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 284.0 nM 6.55 PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 2740.0 nM 5.56 PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Targ... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 2916.0 nM 5.54 PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do... -
Nuclear receptor subfamily 4immunitygroup A member 1 IC50 = 5548.3 nM 5.26 PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phe... -
Dual specificity protein phosphatase 3 IC50 = 7060.0 nM 5.15 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies.... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 13300.0 nM 4.88 PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study.... -
Dual specificity protein phosphatase 6 IC50 = 23900.0 nM 4.62 PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversi... -
Dual specificity protein phosphatase 6 IC50 = 24233.0 nM 4.62 PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine