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Compound Detail

CHEMBL389688

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N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL389688
Phase Preclinical
Structure Type MOL
InChI Key ACGVFMBQNSCSQI-SANMLTNESA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

541.6
MW (Da)
5.13
ALogP
5
HBA
6
HBD
149.3
PSA (Ų)
0.08
QED
3
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35N5O4
MW 541.65
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.41

Activity Summary

IC50 11 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.27 8.27 5.4 1
Histone deacetylase 1
CHEMBL325
 IC50 7.57 7.57 26.7 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 7.55 7.55 28.3 1
Histone deacetylase
CHEMBL2093865
 IC50 7.3 7.3 50.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.78 6.78 167.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.76 5.76 1720.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.7 4.402 20000.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 5.4 nM 8.27 Inhibition of His-tagged HDAC6 expressed in Sf9 cells by fluorescence-based assa... 17539623
Histone deacetylase 1 IC50 = 26.7 nM 7.57 Inhibition of His-tagged HDAC1 expressed in Sf9 cells by fluorescence-based assa... 17539623
Polyamine deacetylase HDAC10 IC50 = 28.3 nM 7.55 Inhibition of His-tagged HDAC10 expressed in Sf9 cells by fluorescence-based ass... 17539623
Histone deacetylase IC50 = 50.0 nM 7.3 Inhibition of HDAC (unknown origin) using Fluor-Lys as substrate -
Histone deacetylase 2 IC50 = 167.0 nM 6.78 Inhibition of His-tagged HDAC2 expressed in Sf9 cells by fluorescence-based assa... 17539623
Histone deacetylase 8 IC50 = 1720.0 nM 5.76 Inhibition of His-tagged HDAC8 expressed in Sf9 cells by fluorescence-based assa... 17539623
NON-PROTEIN TARGET IC50 = 20000.0 nM 4.7 Antiproliferative activity against human PC3 cells -
NON-PROTEIN TARGET IC50 = 27000.0 nM 4.57 Antiproliferative activity against human MCF7 cells -
NON-PROTEIN TARGET IC50 = 30000.0 nM 4.52 Antiproliferative activity against human HeLa cells -
NON-PROTEIN TARGET IC50 = 60000.0 nM 4.22 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