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Compound Detail

CHEMBL320497

SUBEROHYDROXAMIC ACID
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O=C(CCCCCCC(=O)NO)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL320497
Name SUBEROHYDROXAMIC ACID
Phase Preclinical
Structure Type MOL
InChI Key IDQPVOFTURLJPT-UHFFFAOYSA-N
14
Targets
26
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

204.2
MW (Da)
0.34
ALogP
4
HBA
4
HBD
98.7
PSA (Ų)
0.27
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H16N2O4
MW 204.23
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 0.09

Activity Summary

IC50 16 meas. best 7.18
Ki 6 meas. best 7.84
EC50 4 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 Ki 7.84 7.84 14.5 1
Histone deacetylase 1
CHEMBL325
 Ki 7.72 7.72 19.0 1
Histone deacetylase 2
CHEMBL1937
 Ki 7.54 7.54 29.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.18 6.435 65.8 2
Histone deacetylase 3
CHEMBL1829
 Ki 6.9 6.9 125.0 1
Toxoplasma gondii
CHEMBL612888
 IC50 6.67 6.67 213.0 1
Histone deacetylase HD2
CHEMBL4919
 IC50 6.5 6.5 320.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.1 5.8314 800.0 7
Histone deacetylase 8
CHEMBL3192
 Ki 6.02 6.02 950.0 1
Histone deacetylase 6
CHEMBL1865
 EC50 5.96 5.96 1100.0 1
Histone deacetylase
CHEMBL2095943
 IC50 5.94 5.94 1150.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.2 5.2 6310.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.08 5.08 8230.0 1
Histone deacetylase 5
CHEMBL2563
 Ki 5.02 5.02 9500.0 1
U-937
CHEMBL612794
 EC50 4.64 4.64 23000.0 1
SK-BR-3
CHEMBL613834
 EC50 4.57 4.57 27000.0 1
Unchecked
CHEMBL612545
 IC50 4.52 4.52 30000.0 1
HT-29
CHEMBL384
 EC50 4.5 4.5 32000.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 4.2 4.2 62600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 Ki = 14.5 nM 7.84 Inhibition of human HDAC6 20139990
Histone deacetylase 1 Ki = 19.0 nM 7.72 Inhibition of human HDAC1 20139990
Histone deacetylase 2 Ki = 29.0 nM 7.54 Inhibition of human HDAC2 20139990
Histone deacetylase 6 IC50 = 65.85 nM 7.18 Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi... -
Histone deacetylase 3 Ki = 125.0 nM 6.9 Inhibition of human HDAC3 20139990
Toxoplasma gondii IC50 = 213.0 nM 6.67 Antiparasitic activity against tachyzoite stage of Toxoplasma gondii 28241112
Histone deacetylase HD2 IC50 = 320.0 nM 6.5 Inhibition of in vitro enzyme activity measured in a highly purified maize Histo... 12109913
Plasmodium falciparum IC50 = 800.0 nM 6.1 Antimalarial activity against Plasmodium falciparum infected in human erythrocyt... 28241112
Plasmodium falciparum IC50 = 940.0 nM 6.03 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... 18212103
Histone deacetylase 8 Ki = 950.0 nM 6.02 Activity of human HDAC8 20139990
Histone deacetylase 6 EC50 = 1100.0 nM 5.96 Inhibition of HDAC6 in human HeLa cells assessed as inhibition of tubulin deacet... 26611919
Histone deacetylase IC50 = 1150.0 nM 5.94 Inhibition of in vitro enzyme activity measured in partially purified rat liver ... 12109913
Plasmodium falciparum IC50 = 1513.56 nM 5.82 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 aft... 18362073
Plasmodium falciparum IC50 = 1530.0 nM 5.82 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 aft... 18362073
Plasmodium falciparum IC50 = 1780.0 nM 5.75 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 inf... 18212103
Histone deacetylase 6 IC50 = 2030.0 nM 5.69 Inhibition of HDAC6 (unknown origin) by fluorimetric assay 26611919
Plasmodium falciparum IC50 = 2230.0 nM 5.65 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 aft... 18362073
Plasmodium falciparum IC50 = 2238.72 nM 5.65 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 aft... 18362073
Histone deacetylase 1 IC50 = 6310.0 nM 5.2 Inhibition of HDAC1 (unknown origin) by fluorimetric assay 26611919
Histone deacetylase 2 IC50 = 8230.0 nM 5.08 Inhibition of HDAC2 (unknown origin) by fluorimetric assay 26611919

Literature References

PubMed DOI Target Context # Activities
18362073 10.1016/j.bmc.2008.03.005 Plasmodium falciparum 4
19791805 10.1021/jm900775q Unchecked 4
- 10.6019/CHEMBL4808148 Histone deacetylase 6 4
26611919 10.1016/j.bmcl.2015.11.011 Unchecked 3
18212103 10.1128/aac.00757-07 Unchecked 2
26611919 10.1016/j.bmcl.2015.11.011 Histone deacetylase 6 2
19791805 10.1021/jm900775q No relevant target 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
18212103 10.1128/aac.00757-07 Plasmodium falciparum 2
27650925 10.1016/j.bmcl.2016.09.011 ADMET 2
26611919 10.1016/j.bmcl.2015.11.011 Histone deacetylase 2
20139990 10.1038/nchembio.313 Histone deacetylase 2 1
16921367 10.1038/nchembio815 Molecular identity unknown 1
20139990 10.1038/nchembio.313 Histone deacetylase 6 1
20139990 10.1038/nchembio.313 Histone deacetylase 5 1
20139990 10.1038/nchembio.313 Histone deacetylase 3 1
12109913 10.1021/jm0208119 Histone deacetylase HD2 1
20218673 10.1021/jm901358y SK-BR-3 1
20218673 10.1021/jm901358y HT-29 1
19791805 10.1021/jm900775q Serine racemase 1

Data from ChEMBL 36 via Core Engine