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Compound Detail

CHEMBL4635479

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CCc1nc(N)nc(N)c1-c1ccc(-c2cn(CCCCCCC(=O)NO)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4635479
Phase Preclinical
Structure Type MOL
InChI Key RMYRHIWBNXQFNP-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
2.58
ALogP
9
HBA
4
HBD
157.9
PSA (Ų)
0.22
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N8O2
MW 424.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.02

Activity Summary

IC50 9 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.77 7.77 17.0 2
Histone deacetylase 1
CHEMBL325
 IC50 7.35 7.35 45.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 6.11 6.11 780.0 1
MDA-MB-231
CHEMBL400
 IC50 4.91 4.91 12200.0 1
Vero
CHEMBL391
 IC50 4.39 4.39 40250.0 1
MCF7
CHEMBL387
 IC50 4.24 4.24 57330.0 1
A549
CHEMBL392
 IC50 4.18 4.18 65490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 17.0 nM 7.77 Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 preincu... 32061484
Histone deacetylase 6 IC50 = 17.0 nM 7.77 Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate preincubated ... 37708798
Histone deacetylase 1 IC50 = 45.0 nM 7.35 Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate preincuba... 32061484
Histone deacetylase 1 IC50 = 45.0 nM 7.35 Inhibition of human recombinant HDAC1 using Ac-RHKK(Acetyl)-AMC peptide as fluor... 37708798
Histone deacetylase 8 IC50 = 780.0 nM 6.11 Inhibition of human recombinant HDAC8 using fluorogenic HDAC substrate class 2A ... 32061484
MDA-MB-231 IC50 = 12200.0 nM 4.91 Antiproliferative activity in human MDA-MB-231 cells assessed as inhibition of c... 32061484
Vero IC50 = 40250.0 nM 4.39 Cytotoxicity against African Green monkey Vero cells assessed as inhibition of c... 32061484
MCF7 IC50 = 57330.0 nM 4.24 Antiproliferative activity in human MCF7 cells assessed as inhibition of cell vi... 32061484
A549 IC50 = 65490.0 nM 4.18 Antiproliferative activity in human A549 cells assessed as inhibition of cell vi... 32061484

Literature References

PubMed DOI Target Context # Activities
32061484 10.1016/j.bmc.2020.115345 MDA-MB-231 2
32061484 10.1016/j.bmc.2020.115345 Histone deacetylase 1 1
32061484 10.1016/j.bmc.2020.115345 Histone deacetylase 6 1
32061484 10.1016/j.bmc.2020.115345 Histone deacetylase 8 1
32061484 10.1016/j.bmc.2020.115345 A549 1
32061484 10.1016/j.bmc.2020.115345 MCF7 1
32061484 10.1016/j.bmc.2020.115345 Vero 1
37708798 10.1016/j.ejmech.2023.115800 Histone deacetylase 1 1
37708798 10.1016/j.ejmech.2023.115800 Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine