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Compound Detail

CHEMBL3260858

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O=C(N[C@@H](C(=O)O)c1ccccc1)c1cccc(=S)n1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3260858
Phase Preclinical
Structure Type MOL
InChI Key MUTGTTZIVAJIJK-GFCCVEGCSA-N
14
Targets
15
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

304.3
MW (Da)
2.01
ALogP
5
HBA
3
HBD
91.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12N2O4S
MW 304.33
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.72

Activity Summary

IC50 13 meas. best 5.92
Ki 2 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 8
CHEMBL3192
 IC50 5.92 5.92 1200.0 1
D-alanyl-D-alanine dipeptidase
CHEMBL1681622
 Ki 5.56 5.56 2740.0 1
THP-1
CHEMBL614245
 IC50 5.19 5.19 6400.0 1
Unchecked
CHEMBL612545
 Ki 5.12 5.12 7500.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.06 5.06 8800.0 1
K562
CHEMBL385
 IC50 5.06 5.06 8700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.62 4.62 24000.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 4.57 4.57 27000.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 4.47 4.47 34000.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 4.31 4.31 49000.0 1
U-937
CHEMBL612794
 IC50 4.24 4.24 57000.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 4.19 4.19 64000.0 1
Unchecked
CHEMBL612545
 IC50 4.17 4.17 67900.0 1
Histone deacetylase 1
CHEMBL325
 IC50 4.03 4.03 93000.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 4.02 4.02 95000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08167 hr Homo sapiens
T1/2 0.085 hr Homo sapiens
T1/2 0.2667 hr Mus musculus
T1/2 0.2667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 8 IC50 = 1200.0 nM 5.92 Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac) fluorogenic acetylated p... 26264503
D-alanyl-D-alanine dipeptidase Ki = 2740.0 nM 5.56 Inhibition of Enterococcus faecium VanX expressed in Escherichia coli BL21 (DE3)... 24751446
THP-1 IC50 = 6400.0 nM 5.19 Cytotoxicity against human THP1 cells assessed as reduction in cell viability 26264503
Unchecked Ki = 7500.0 nM 5.12 Single Dose Enzymatic Inhibition Assay: To identify potential MBL inhibitors, th... -
Histone deacetylase 6 IC50 = 8800.0 nM 5.06 Inhibition of HDAC6 (unknown origin) using RHKK(Ac) fluorogenic acetylated pepti... 26264503
K562 IC50 = 8700.0 nM 5.06 Cytotoxicity against human K562 cells assessed as reduction in cell viability 26264503
NON-PROTEIN TARGET IC50 = 24000.0 nM 4.62 Cytotoxicity against imatinib resistant human IR-K562 cells assessed as reductio... 26264503
Histone deacetylase 5 IC50 = 27000.0 nM 4.57 Inhibition of HDAC5 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC fluoroge... 26264503
Histone deacetylase 9 IC50 = 34000.0 nM 4.47 Inhibition of HDAC9 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC fluoroge... 26264503
Histone deacetylase 7 IC50 = 49000.0 nM 4.31 Inhibition of HDAC7 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC fluoroge... 26264503
U-937 IC50 = 57000.0 nM 4.24 Cytotoxicity against human U937 cells assessed as reduction in cell viability 26264503
Histone deacetylase 4 IC50 = 64000.0 nM 4.19 Inhibition of HDAC4 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC fluoroge... 26264503
Unchecked IC50 = 67900.0 nM 4.17 Single Dose Enzymatic Inhibition Assay: To identify potential MBL inhibitors, th... -
Histone deacetylase 1 IC50 = 93000.0 nM 4.03 Inhibition of HDAC1 (unknown origin) using RHKK(Ac) fluorogenic acetylated pepti... 26264503
Histone deacetylase 2 IC50 = 95000.0 nM 4.02 Inhibition of HDAC2 (unknown origin) using RHKK(Ac) fluorogenic acetylated pepti... 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