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Compound Detail

CHEMBL3260857

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C[C@@H](NC(=O)c1cccc(=S)n1O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3260857
Phase Preclinical
Structure Type MOL
InChI Key CGTALJWGXQTLPE-RXMQYKEDSA-N
11
Targets
13
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

242.3
MW (Da)
0.66
ALogP
5
HBA
3
HBD
91.6
PSA (Ų)
0.53
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 C9H10N2O4S
MW 242.26
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.69

Activity Summary

IC50 12 meas. best 6.01
Ki 1 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 8
CHEMBL3192
 IC50 6.01 6.01 980.0 1
THP-1
CHEMBL614245
 IC50 5.66 5.66 2200.0 1
K562
CHEMBL385
 IC50 5.43 5.43 3700.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.38 5.38 4200.0 1
D-alanyl-D-alanine dipeptidase
CHEMBL1681622
 Ki 5.17 5.17 6840.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.75 4.75 18000.0 1
U-937
CHEMBL612794
 IC50 4.6 4.6 25000.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 4.43 4.43 37000.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 4.3 4.3 50000.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 4.24 4.24 58000.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 4.0 4.0 100000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.03167 hr Homo sapiens
T1/2 0.03 hr Homo sapiens
T1/2 0.1333 hr Mus musculus
T1/2 0.135 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 8 IC50 = 980.0 nM 6.01 Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac) fluorogenic acetylated p... 26264503
THP-1 IC50 = 2200.0 nM 5.66 Cytotoxicity against human THP1 cells assessed as reduction in cell viability 26264503
K562 IC50 = 3700.0 nM 5.43 Cytotoxicity against human K562 cells assessed as reduction in cell viability 26264503
Histone deacetylase 6 IC50 = 4200.0 nM 5.38 Inhibition of HDAC6 (unknown origin) using RHKK(Ac) fluorogenic acetylated pepti... 26264503
D-alanyl-D-alanine dipeptidase Ki = 6840.0 nM 5.17 Inhibition of Enterococcus faecium VanX expressed in Escherichia coli BL21 (DE3)... 24751446
NON-PROTEIN TARGET IC50 = 18000.0 nM 4.75 Cytotoxicity against imatinib resistant human IR-K562 cells assessed as reductio... 26264503
U-937 IC50 = 25000.0 nM 4.6 Cytotoxicity against human U937 cells assessed as reduction in cell viability 26264503
Histone deacetylase 5 IC50 = 37000.0 nM 4.43 Inhibition of HDAC5 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC fluoroge... 26264503
Histone deacetylase 7 IC50 = 50000.0 nM 4.3 Inhibition of HDAC7 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC fluoroge... 26264503
Histone deacetylase 9 IC50 = 58000.0 nM 4.24 Inhibition of HDAC9 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC fluoroge... 26264503
Histone deacetylase 4 IC50 = 100000.0 nM 4.0 Inhibition of HDAC4 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC fluoroge... 26264503

Literature References

PubMed DOI Target Context # Activities
26264503 10.1016/j.bmcl.2015.07.065 Plasma 4
26264503 10.1016/j.bmcl.2015.07.065 ADMET 4
24751446 10.1016/j.bmcl.2014.03.097 Enterococcus faecium 2
26264503 10.1016/j.bmcl.2015.07.065 K562 2
26264503 10.1016/j.bmcl.2015.07.065 Histone deacetylase 7 1
24751446 10.1016/j.bmcl.2014.03.097 D-alanyl-D-alanine dipeptidase 1
24751446 10.1016/j.bmcl.2014.03.097 HEK293 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 9 1
26264503 10.1016/j.bmcl.2015.07.065 Polyamine deacetylase HDAC10 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

Data from ChEMBL 36 via Core Engine