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Compound Detail

CHEMBL565269

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Cc1cccc(Nc2nc(-c3ccncc3)cs2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL565269
Phase Preclinical
Structure Type MOL
InChI Key KATNUHQNJGNLPW-UHFFFAOYSA-N
7
Targets
16
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

267.4
MW (Da)
4.26
ALogP
4
HBA
1
HBD
37.8
PSA (Ų)
0.77
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 C15H13N3S
MW 267.36
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -2.25

Activity Summary

IC50 14 meas. best 6.69
EC50 2 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.81 6.01 154.0 2
Histone deacetylase 6
CHEMBL1865
 IC50 6.69 6.69 203.2 1
RCC4
CHEMBL4483279
 IC50 5.92 5.92 1200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.68 5.166 2100.0 5
SARS-CoV-2
CHEMBL4303835
 IC50 5.39 5.39 4110.0 2
RCC4/VHL
CHEMBL4483265
 IC50 5.28 5.28 5300.0 1
786-0
CHEMBL613102
 IC50 5.24 5.2 5700.0 2
Unchecked
CHEMBL612545
 IC50 5.07 4.985 8600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 154.0 nM 6.81 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Histone deacetylase 6 IC50 = 203.2 nM 6.69 Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi... -
RCC4 IC50 = 1200.0 nM 5.92 Cytotoxicity against VHL-deficient human RCC4 cells assessed as reduction in cel... 31260889
NON-PROTEIN TARGET IC50 = 2100.0 nM 5.68 Growth inhibition of human RCC4 cells after 4 days by XTT assay 21561782
NON-PROTEIN TARGET IC50 = 2100.0 nM 5.68 Cytotoxicity against human RCC4 cells after 4 days by XTT assay 24387866
NON-PROTEIN TARGET IC50 = 2137.96 nM 5.67 Growth inhibition of human RCC4 cells after 4 days by XTT assay 21561782
SARS-CoV-2 IC50 = 4110.0 nM 5.39 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
SARS-CoV-2 IC50 = 4110.0 nM 5.39 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
RCC4/VHL IC50 = 5300.0 nM 5.28 Cytotoxicity against VHL-positive human RCC4/VHL cells assessed as reduction in ... 31260889
786-0 IC50 = 5700.0 nM 5.24 Cytotoxicity against VHL-deficient human 786-0 cells assessed as reduction in ce... 31260889
Unchecked EC50 = 6098.0 nM 5.21 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
786-0 IC50 = 6900.0 nM 5.16 Cytotoxicity against VHL-positive human 786-0 cells assessed as reduction in cel... 31260889
Unchecked IC50 = 8600.0 nM 5.07 Cytotoxicity against VHL-deficient human RCC10 cells assessed as reduction in ce... 31260889
Unchecked IC50 = 12600.0 nM 4.9 Cytotoxicity against VHL-positive human RCC10 cells assessed as reduction in cel... 31260889
NON-PROTEIN TARGET IC50 = 40000.0 nM 4.4 Growth inhibition of human RCC4/VHL cells after 4 days by XTT assay 21561782
NON-PROTEIN TARGET IC50 = 40000.0 nM 4.4 Cytotoxicity against human RCC4/VHL cells after 4 days by XTT assay 24387866

Literature References

PubMed DOI Target Context # Activities
31260889 10.1016/j.ejmech.2019.06.060 RCC4/VHL 6
31260889 10.1016/j.ejmech.2019.06.060 RCC4 6
- 10.6019/CHEMBL4808148 Histone deacetylase 6 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
21561782 10.1016/j.bmc.2011.04.042 NON-PROTEIN TARGET 3
31260889 10.1016/j.ejmech.2019.06.060 Unchecked 3
24387866 10.1016/j.bmc.2013.12.028 NON-PROTEIN TARGET 2
31260889 10.1016/j.ejmech.2019.06.060 786-0 2
- 10.6019/CHEMBL4495565 Vero C1008 2
- 10.6019/CHEMBL4495565 ADMET 2
21561782 10.1016/j.bmc.2011.04.042 RCC4 1
24387866 10.1016/j.bmc.2013.12.028 Unchecked 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
21561782 10.1016/j.bmc.2011.04.042 Unchecked 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
19994864 10.1021/jm901457w Unchecked 1
19994864 10.1021/jm901457w NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine