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Compound Detail

CHEMBL99392

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O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99392
Phase Preclinical
Structure Type MOL
InChI Key FQWUNUXAOHTLLG-ASDGIDEWSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

577.7
MW (Da)
1.39
ALogP
6
HBA
5
HBD
156.9
PSA (Ų)
0.16
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H39N5O6
MW 577.68
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness 0.55

Activity Summary

Ki 5 meas. best 9.89
IC50 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 2
CHEMBL1937
 Ki 9.89 9.89 0.1 1
Histone deacetylase 3
CHEMBL1829
 Ki 9.7 9.275 0.2 2
Histone deacetylase 1
CHEMBL325
 Ki 9.22 9.22 0.6 1
Histone deacetylase
CHEMBL2093865
 IC50 8.7 8.7 2.0 1
Histone deacetylase 6
CHEMBL1865
 Ki 7.47 7.47 34.0 1
Histone deacetylase
CHEMBL2095943
 IC50 7.18 6.6767 65.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 2 Ki = 0.13 nM 9.89 Binding affinity to HDAC2 (unknown origin) assessed as inhibition constant(ki,1) 37651268
Histone deacetylase 3 Ki = 0.2 nM 9.7 Binding affinity to HDAC3 (unknown origin) assessed as inhibition constant 37651268
Histone deacetylase 1 Ki = 0.6 nM 9.22 Binding affinity to HDAC1 (unknown origin) assessed as inhibition constant(ki,1) 37651268
Histone deacetylase 3 Ki = 1.4 nM 8.85 Binding affinity to HDAC3 (unknown origin) assessed as inhibition constant(ki,1) 37651268
Histone deacetylase IC50 = 2.0 nM 8.7 Concentration required to inhibit Histone Deacetylase (HDAC) from K562 erythrole... 12270175
Histone deacetylase 6 Ki = 34.0 nM 7.47 Binding affinity to recombinant human HDAC6 using Ac-Leu-Gly-Lys(Ac)-AMC as subs... 37651268
Histone deacetylase IC50 = 65.6 nM 7.18 Inhibitory activity against rat liver Histone deacetylase with substrate 5b 15456267
Histone deacetylase IC50 = 349.0 nM 6.46 Inhibitory activity against rat liver Histone deacetylase with substrate 3a 15456267
Histone deacetylase IC50 = 411.0 nM 6.39 Inhibitory activity against rat liver Histone deacetylase with substrate 3b 15456267

Literature References

PubMed DOI Target Context # Activities
37651268 10.1021/acs.jmedchem.3c01160 Histone deacetylase 3 5
37651268 10.1021/acs.jmedchem.3c01160 Histone deacetylase 6 5
15456267 10.1021/jm0497592 Histone deacetylase 3
37651268 10.1021/acs.jmedchem.3c01160 Histone deacetylase 2 2
37651268 10.1021/acs.jmedchem.3c01160 Histone deacetylase 1 2
12270175 10.1016/s0960-894x(02)00622-4 Histone deacetylase 1
15456267 10.1021/jm0497592 Unchecked 1

Data from ChEMBL 36 via Core Engine