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Compound Detail

CHEMBL3617543

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O=C(O)c1cccc(=S)n1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3617543
Phase Preclinical
Structure Type MOL
InChI Key BNYCWOPXGQKREA-UHFFFAOYSA-N
12
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

171.2
MW (Da)
1.15
ALogP
4
HBA
2
HBD
62.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H5NO3S
MW 171.18
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -0.45

Activity Summary

IC50 12 meas. best 6.82
Ki 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.89 7.89 13.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.82 6.82 150.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.48 5.48 3300.0 1
K562
CHEMBL385
 IC50 4.75 4.75 18000.0 1
THP-1
CHEMBL614245
 IC50 4.6 4.6 25000.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 4.54 4.54 29000.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 4.46 4.46 35000.0 1
Histone deacetylase 1
CHEMBL325
 IC50 4.37 4.37 43000.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 4.33 4.33 47000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.28 4.28 52000.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 4.15 4.15 71000.0 1
U-937
CHEMBL612794
 IC50 4.12 4.12 75000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 13.0 nM 7.89 Inhibition of Pseudomonas aeruginosa Metallo-beta-lactamase VIM-2 36325396
Histone deacetylase 6 IC50 = 150.0 nM 6.82 Inhibition of HDAC6 (unknown origin) using RHKK(Ac) fluorogenic acetylated pepti... 26264503
Histone deacetylase 8 IC50 = 3300.0 nM 5.48 Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac) fluorogenic acetylated p... 26264503
K562 IC50 = 18000.0 nM 4.75 Cytotoxicity against human K562 cells assessed as reduction in cell viability 26264503
THP-1 IC50 = 25000.0 nM 4.6 Cytotoxicity against human THP1 cells assessed as reduction in cell viability 26264503
Histone deacetylase 7 IC50 = 29000.0 nM 4.54 Inhibition of HDAC7 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC fluoroge... 26264503
Histone deacetylase 5 IC50 = 35000.0 nM 4.46 Inhibition of HDAC5 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC fluoroge... 26264503
Histone deacetylase 1 IC50 = 43000.0 nM 4.37 Inhibition of HDAC1 (unknown origin) using RHKK(Ac) fluorogenic acetylated pepti... 26264503
Histone deacetylase 9 IC50 = 47000.0 nM 4.33 Inhibition of HDAC9 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC fluoroge... 26264503
NON-PROTEIN TARGET IC50 = 52000.0 nM 4.28 Cytotoxicity against imatinib resistant human IR-K562 cells assessed as reductio... 26264503
Histone deacetylase 4 IC50 = 71000.0 nM 4.15 Inhibition of HDAC4 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC fluoroge... 26264503
U-937 IC50 = 75000.0 nM 4.12 Cytotoxicity against human U937 cells assessed as reduction in cell viability 26264503

Literature References

PubMed DOI Target Context # Activities
26264503 10.1016/j.bmcl.2015.07.065 ADMET 4
36325396 10.1039/d2md00175f Unchecked 2
26264503 10.1016/j.bmcl.2015.07.065 K562 2
26264503 10.1016/j.bmcl.2015.07.065 Histone deacetylase 9 1
36325396 10.1039/d2md00175f HEK293 1
36325396 10.1039/d2md00175f ADMET 1
26264503 10.1016/j.bmcl.2015.07.065 HEK293 1
26264503 10.1016/j.bmcl.2015.07.065 U-937 1
26264503 10.1016/j.bmcl.2015.07.065 THP-1 1
26264503 10.1016/j.bmcl.2015.07.065 NON-PROTEIN TARGET 1
26264503 10.1016/j.bmcl.2015.07.065 Histone deacetylase 11 1
26264503 10.1016/j.bmcl.2015.07.065 Histone deacetylase 7 1
26264503 10.1016/j.bmcl.2015.07.065 Histone deacetylase 5 1
26264503 10.1016/j.bmcl.2015.07.065 Histone deacetylase 4 1
26264503 10.1016/j.bmcl.2015.07.065 Histone deacetylase 1 1
26264503 10.1016/j.bmcl.2015.07.065 Histone deacetylase 2 1
26264503 10.1016/j.bmcl.2015.07.065 Histone deacetylase 3 1
26264503 10.1016/j.bmcl.2015.07.065 Histone deacetylase 8 1
26264503 10.1016/j.bmcl.2015.07.065 Histone deacetylase 6 1
26264503 10.1016/j.bmcl.2015.07.065 Polyamine deacetylase HDAC10 1

Data from ChEMBL 36 via Core Engine