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Compound Detail

CHEMBL152162

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O=C(CCc1ccccc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL152162
Phase Preclinical
Structure Type MOL
InChI Key HYBGBWAPFWWJRE-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

165.2
MW (Da)
1.12
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.52
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 C9H11NO2
MW 165.19
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -0.29

Activity Summary

IC50 6 meas. best 6.35
EC50 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 6.35 6.35 448.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.63 5.63 2350.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.57 5.57 2720.0 1
Hepatitis C virus
CHEMBL379
 EC50 5.28 5.28 5200.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 4.06 4.06 87000.0 3

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.29 - Homo sapiens
T1/2 1.5 hr Rattus norvegicus
T1/2 24.0 hr Homo sapiens
T1/2 24.0 hr -
T1/2 0.25 hr Rattus norvegicus
T1/2 6.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 448.0 nM 6.35 Inhibition of HDAC6 (unknown origin) assessed as fluorescence intensity measured... 23368884
Histone deacetylase 8 IC50 = 2350.0 nM 5.63 Inhibition of HDAC8 (unknown origin) assessed as fluorescence intensity measured... 23368884
Histone deacetylase 2 IC50 = 2720.0 nM 5.57 Inhibition of HDAC2 (unknown origin) assessed as fluorescence intensity measured... 23368884
Hepatitis C virus EC50 = 5200.0 nM 5.28 Antiviral activity against HCV infected in human HuH7-luc/neo cells assessed as ... 31201063
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 87000.0 nM 4.06 In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia c... 2308149
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 87096.36 nM 4.06 Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat baso... 2308149
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 87000.0 nM 4.06 In vitro inhibitory activity against RBL-1 5-LO 3820229

Literature References

PubMed DOI Target Context # Activities
26967507 10.1021/acs.jmedchem.5b01963 No relevant target 4
20017493 10.1021/jm901502p Histone deacetylase 3
35307568 10.1016/j.bmcl.2022.128692 Mycobacteroides abscessus 2
19821586 10.1021/jm900648x Plasma 2
19821586 10.1021/jm900648x No relevant target 2
35307568 10.1016/j.bmcl.2022.128692 Mycobacterium marinum 2
2308149 10.1021/jm00165a017 Polyunsaturated fatty acid 5-lipoxygenase 2
26967507 10.1021/acs.jmedchem.5b01963 ADMET 2
28985084 10.1021/acs.jmedchem.7b01444 Liver carboxylesterase 1 2
26967507 10.1021/acs.jmedchem.5b01963 Molecular identity unknown 1
31201063 10.1016/j.bmcl.2019.06.006 Histone deacetylase 3 1
31201063 10.1016/j.bmcl.2019.06.006 Histone deacetylase 2 1
35307568 10.1016/j.bmcl.2022.128692 BMDM 1
28985084 10.1021/acs.jmedchem.7b01444 ADMET 1
28985084 10.1021/acs.jmedchem.7b01444 Plasma 1
28985084 10.1021/acs.jmedchem.7b01444 Liver 1
23368884 10.1021/jm301355j Histone deacetylase 2 1
23368884 10.1021/jm301355j Histone deacetylase 4 1
23368884 10.1021/jm301355j Histone deacetylase 6 1
23368884 10.1021/jm301355j Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine