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Compound Detail

CHEMBL2105727

ABEXINOSTAT HYDROCHLORIDE
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CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2105727
Name ABEXINOSTAT HYDROCHLORIDE
Phase Preclinical
Structure Type MOL
InChI Key DCLVURDKBXJXFG-UHFFFAOYSA-N
Parent Compound CHEMBL2103863
Active Moiety CHEMBL2103863

Known Names

Abexinostat hcl Abexinostat hydrochloride CRA 024781 HYDROCHLORIDE CRA 24781 HYDROCHLORIDE CRA-024781 HCL CRA-024781 HYDROCHLORIDE CRA-024781-01 PCI 24781 HYDROCHLORIDE Pci-24781 hydrochloride PCI-24781-01 S-78454-1 S78454-1
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
12
Known Names

Molecular Properties

397.4
MW (Da)
2.42
ALogP
6
HBA
3
HBD
104.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -stat
USAN Year 2011

Extended Properties

Molecular Formula C21H24ClN3O5
MW 433.89
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.99

Activity Summary

IC50 6 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 8.3 8.3 5.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 8.1 8.1 8.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.77 7.77 17.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 7.72 7.72 19.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 7.62 7.62 24.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 5.0 nM 8.3 Inhibition of HDAC1 (unknown origin) using acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4... 18256683
Histone deacetylase 3 IC50 = 8.0 nM 8.1 Inhibition of HDAC3 (unknown origin) using acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4... 18256683
Histone deacetylase 6 IC50 = 17.0 nM 7.77 Inhibition of HDAC6 (unknown origin) using acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4... 18256683
Histone deacetylase 2 IC50 = 19.0 nM 7.72 Inhibition of HDAC2 (unknown origin) using acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4... 18256683
Polyamine deacetylase HDAC10 IC50 = 24.0 nM 7.62 Inhibition of HDAC10 (unknown origin) using acetyl-Gly-Ala-(N-acetyl-Lys)-amino-... 18256683
Histone deacetylase 8 IC50 = 190.0 nM 6.72 Inhibition of human HDAC8 using acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoum... 18256683

Literature References

PubMed DOI Target Context # Activities
18256683 10.1038/leu.2008.9 Jurkat 4
18256683 10.1038/leu.2008.9 MCF7 2
18256683 10.1038/leu.2008.9 OVCAR-3 2
18256683 10.1038/leu.2008.9 RKO 2
18256683 10.1038/leu.2008.9 A549 2
18256683 10.1038/leu.2008.9 HCT-116 2
18256683 10.1038/leu.2008.9 RPMI-8226 1
18256683 10.1038/leu.2008.9 Raji 1
18256683 10.1038/leu.2008.9 Ramos 1
18256683 10.1038/leu.2008.9 SUD4 1
18256683 10.1038/leu.2008.9 MOLT-4 1
18256683 10.1038/leu.2008.9 CCRF-HSB-2 1
18256683 10.1038/leu.2008.9 HuT78 1
18256683 10.1038/leu.2008.9 Histone deacetylase 1 1
18256683 10.1038/leu.2008.9 Histone deacetylase 3 1
18256683 10.1038/leu.2008.9 Histone deacetylase 2 1
18256683 10.1038/leu.2008.9 Histone deacetylase 6 1
18256683 10.1038/leu.2008.9 Histone deacetylase 8 1
18256683 10.1038/leu.2008.9 Polyamine deacetylase HDAC10 1
18256683 10.1038/leu.2008.9 HeLa 1

Data from ChEMBL 36 via Core Engine