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Compound Detail

CHEMBL227170

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N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL227170
Phase Preclinical
Structure Type MOL
InChI Key BKQJCMOVBFAIQR-VWLOTQADSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

518.6
MW (Da)
4.35
ALogP
6
HBA
6
HBD
153.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34N4O5
MW 518.61
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.32

Activity Summary

IC50 11 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.05 8.05 9.0 1
Histone deacetylase
CHEMBL2093865
 IC50 7.52 7.52 30.0 1
Histone deacetylase 1
CHEMBL325
 IC50 7.43 7.43 36.9 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 7.38 7.38 42.1 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.69 6.69 205.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.69 5.69 2060.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.1 4.658 8000.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 9.0 nM 8.05 Inhibition of His-tagged HDAC6 expressed in Sf9 cells by fluorescence-based assa... 17539623
Histone deacetylase IC50 = 30.0 nM 7.52 Inhibition of HDAC (unknown origin) using Fluor-Lys as substrate -
Histone deacetylase 1 IC50 = 36.9 nM 7.43 Inhibition of His-tagged HDAC1 expressed in Sf9 cells by fluorescence-based assa... 17539623
Polyamine deacetylase HDAC10 IC50 = 42.1 nM 7.38 Inhibition of His-tagged HDAC10 expressed in Sf9 cells by fluorescence-based ass... 17539623
Histone deacetylase 2 IC50 = 205.0 nM 6.69 Inhibition of His-tagged HDAC2 expressed in Sf9 cells by fluorescence-based assa... 17539623
Histone deacetylase 8 IC50 = 2060.0 nM 5.69 Inhibition of His-tagged HDAC8 expressed in Sf9 cells by fluorescence-based assa... 17539623
NON-PROTEIN TARGET IC50 = 8000.0 nM 5.1 Antiproliferative activity against human PC3 cells -
NON-PROTEIN TARGET IC50 = 9000.0 nM 5.05 Antiproliferative activity against human MCF7 cells -
NON-PROTEIN TARGET IC50 = 20000.0 nM 4.7 Antiproliferative activity against human HeLa cells -
NON-PROTEIN TARGET IC50 = 36000.0 nM 4.44 Antiproliferative activity against human SQ20B cells -
NON-PROTEIN TARGET IC50 = 100000.0 nM 4.0 Antiproliferative activity against human NHP5 cells -

Literature References

PubMed DOI Target Context # Activities
17539623 10.1021/jm070178x Histone deacetylase 1 1
17539623 10.1021/jm070178x Histone deacetylase 2 1
17539623 10.1021/jm070178x Histone deacetylase 8 1
17539623 10.1021/jm070178x Polyamine deacetylase HDAC10 1
17539623 10.1021/jm070178x Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine