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Compound Detail

CHEMBL4786350

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O=C(CCCCCCC(=O)Nc1n[nH]c2cc(-c3ccc(Cl)cc3)ccc12)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4786350
Phase Preclinical
Structure Type MOL
InChI Key FFSKTCXMDQFURH-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

414.9
MW (Da)
4.67
ALogP
4
HBA
4
HBD
107.1
PSA (Ų)
0.23
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23ClN4O3
MW 414.89
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.79

Activity Summary

IC50 10 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 8.51 8.51 3.1 2
Histone deacetylase 8
CHEMBL3192
 IC50 8.48 8.48 3.3 2
Histone deacetylase 2
CHEMBL1937
 IC50 8.44 8.44 3.6 2
MCF7
CHEMBL387
 IC50 6.0 6.0 1000.0 2
HCT-116
CHEMBL394
 IC50 5.41 5.41 3900.0 1
HeLa
CHEMBL399
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 3.1 nM 8.51 Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to end resid... 32151834
Histone deacetylase 1 IC50 = 3.1 nM 8.51 Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as subst... 33158576
Histone deacetylase 8 IC50 = 3.3 nM 8.48 Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expresse... 32151834
Histone deacetylase 8 IC50 = 3.3 nM 8.48 Inhibition of HDAC8 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as subst... 33158576
Histone deacetylase 2 IC50 = 3.6 nM 8.44 Inhibition of recombinant human C-terminal His-tagged HDAC2 (1 to end residues) ... 32151834
Histone deacetylase 2 IC50 = 3.6 nM 8.44 Inhibition of HDAC2 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as subst... 33158576
MCF7 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 32151834
MCF7 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33158576
HCT-116 IC50 = 3900.0 nM 5.41 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 32151834
HeLa IC50 = 4800.0 nM 5.32 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 32151834

Literature References

PubMed DOI Target Context # Activities
32151834 10.1016/j.ejmech.2020.112189 HCT-116 17
32151834 10.1016/j.ejmech.2020.112189 Unchecked 2
32151834 10.1016/j.ejmech.2020.112189 Histone deacetylase 1 1
32151834 10.1016/j.ejmech.2020.112189 Histone deacetylase 2 1
32151834 10.1016/j.ejmech.2020.112189 Histone deacetylase 8 1
32151834 10.1016/j.ejmech.2020.112189 MCF7 1
32151834 10.1016/j.ejmech.2020.112189 HeLa 1
33158576 10.1016/j.ejmech.2020.112954 Histone deacetylase 1 1
33158576 10.1016/j.ejmech.2020.112954 Histone deacetylase 2 1
33158576 10.1016/j.ejmech.2020.112954 Histone deacetylase 8 1
33158576 10.1016/j.ejmech.2020.112954 MCF7 1

Data from ChEMBL 36 via Core Engine