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Compound Detail

CHEMBL5274330

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O=C(CCCCCC(=O)N(Cc1ccc(Br)s1)c1ccc(OCCN2CCOCC2)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5274330
Phase Preclinical
Structure Type MOL
InChI Key JEMNZPZBYORGTE-UHFFFAOYSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

554.5
MW (Da)
4.21
ALogP
7
HBA
2
HBD
91.3
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32BrN3O5S
MW 554.51
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.71

Activity Summary

IC50 12 meas. best 8.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.94 8.94 1.1 1
Histone deacetylase 2
CHEMBL1937
 IC50 8.94 8.715 1.1 2
Histone deacetylase 8
CHEMBL3192
 IC50 8.94 8.94 1.1 1
Histone deacetylase 1
CHEMBL325
 IC50 8.94 8.94 1.1 2
MCF7
CHEMBL387
 IC50 6.21 6.21 620.0 2
A549
CHEMBL392
 IC50 6.21 6.21 620.0 2
MDA-MB-231
CHEMBL400
 IC50 6.21 6.21 620.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 1.14 nM 8.94 Inhibition of HDAC1 (unknown origin) 32791404
Histone deacetylase 2 IC50 = 1.14 nM 8.94 Inhibition of HDAC2 (unknown origin) 32791404
Histone deacetylase 6 IC50 = 1.14 nM 8.94 Inhibition of HDAC6 (unknown origin) 32791404
Histone deacetylase 8 IC50 = 1.14 nM 8.94 Inhibition of HDAC8 (unknown origin) 32791404
Histone deacetylase 1 IC50 = 1.14 nM 8.94 Inhibition of HDAC1 (unknown origin) using Boc-Lys-(Ac)-AMC as substrate incubat... 37875056
Histone deacetylase 2 IC50 = 3.22 nM 8.49 Inhibition of HDAC2 (unknown origin) using Boc-Lys-(Ac)-AMC as substrate incubat... 37875056
A549 IC50 = 620.0 nM 6.21 Cytotoxicity against human A549 cells assessed as inhibition of cell growth by M... 32791404
MCF7 IC50 = 620.0 nM 6.21 Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth by M... 32791404
MDA-MB-231 IC50 = 620.0 nM 6.21 Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growt... 32791404
MDA-MB-231 IC50 = 620.0 nM 6.21 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 37875056
MCF7 IC50 = 620.0 nM 6.21 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 37875056
A549 IC50 = 620.0 nM 6.21 Antiproliferative activity against human A549 cells assessed as reduction in cel... 37875056

Literature References

PubMed DOI Target Context # Activities
32791404 10.1016/j.ejmech.2020.112679 ADMET 9
32791404 10.1016/j.ejmech.2020.112679 MDA-MB-231 3
32791404 10.1016/j.ejmech.2020.112679 MCF7 2
32791404 10.1016/j.ejmech.2020.112679 A549 2
37875056 10.1016/j.ejmech.2023.115879 MDA-MB-231 2
37875056 10.1016/j.ejmech.2023.115879 Histone deacetylase 2 1
37875056 10.1016/j.ejmech.2023.115879 Histone deacetylase 1 1
37875056 10.1016/j.ejmech.2023.115879 BEAS-2B 1
37875056 10.1016/j.ejmech.2023.115879 Unchecked 1
37875056 10.1016/j.ejmech.2023.115879 MCF-10A 1
37875056 10.1016/j.ejmech.2023.115879 A549 1
37875056 10.1016/j.ejmech.2023.115879 MCF7 1
32791404 10.1016/j.ejmech.2020.112679 BEAS-2B 1
32791404 10.1016/j.ejmech.2020.112679 Unchecked 1
32791404 10.1016/j.ejmech.2020.112679 MCF-10A 1
32791404 10.1016/j.ejmech.2020.112679 Histone deacetylase 8 1
32791404 10.1016/j.ejmech.2020.112679 Histone deacetylase 6 1
32791404 10.1016/j.ejmech.2020.112679 Histone deacetylase 2 1
32791404 10.1016/j.ejmech.2020.112679 Histone deacetylase 1 1

Data from ChEMBL 36 via Core Engine