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Compound Detail

CHEMBL2417781

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O=C(CCCCCCC(=O)Nc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN2)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2417781
Phase Preclinical
Structure Type MOL
InChI Key QOKZTCUJJXJNPS-QFIPXVFZSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
3.83
ALogP
5
HBA
5
HBD
119.6
PSA (Ų)
0.20
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N4O4
MW 452.56
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.67

Activity Summary

IC50 9 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.8 7.8 16.0 1
Histone deacetylase 1
CHEMBL325
 IC50 7.28 7.28 52.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 7.16 7.16 70.0 1
Histone deacetylase
CHEMBL2093865
 IC50 7.1 7.1 80.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.71 6.71 193.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.58 5.58 2660.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.82 4.7067 15000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 16.0 nM 7.8 Inhibition of His-6-tagged full length HDAC6 (unknown origin) expressed in sf9 c... 23627282
Histone deacetylase 1 IC50 = 52.0 nM 7.28 Inhibition of His-6-tagged full length HDAC1 (unknown origin) expressed in sf9 c... 23627282
Polyamine deacetylase HDAC10 IC50 = 70.0 nM 7.16 Inhibition of C-terminal deleted 38 amino acids (632 to 669) HDAC10 (unknown ori... 23627282
Histone deacetylase IC50 = 80.0 nM 7.1 Inhibition of HDAC (unknown origin) using Fluor-Lys as substrate -
Histone deacetylase 2 IC50 = 193.0 nM 6.71 Inhibition of His-6-tagged full length HDAC2 (unknown origin) expressed in sf9 c... 23627282
Histone deacetylase 8 IC50 = 2660.0 nM 5.58 Inhibition of His-6-tagged full length HDAC8 (unknown origin) expressed in sf9 c... 23627282
NON-PROTEIN TARGET IC50 = 15000.0 nM 4.82 Antiproliferative activity against human MCF7 cells -
NON-PROTEIN TARGET IC50 = 20000.0 nM 4.7 Antiproliferative activity against human PC3 cells -
NON-PROTEIN TARGET IC50 = 25000.0 nM 4.6 Antiproliferative activity against human SQ20B cells -

Literature References

PubMed DOI Target Context # Activities
23627282 10.1021/jm4001659 Polyamine deacetylase HDAC10 1
23627282 10.1021/jm4001659 Histone deacetylase 8 1
23627282 10.1021/jm4001659 Histone deacetylase 6 1
23627282 10.1021/jm4001659 Histone deacetylase 2 1
23627282 10.1021/jm4001659 Histone deacetylase 1 1

Data from ChEMBL 36 via Core Engine