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Compound Detail

CHEMBL2417783

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Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)CS
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2417783
Phase Preclinical
Structure Type MOL
InChI Key WWLIISZAGFGMDE-UHFFFAOYSA-N
7
Targets
15
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

361.5
MW (Da)
2.60
ALogP
5
HBA
3
HBD
84.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N3O3S
MW 361.47
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.15

Activity Summary

IC50 15 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 6.58 6.58 260.0 4
Histone deacetylase 1
CHEMBL325
 IC50 5.24 5.24 5700.0 4
Histone deacetylase 4
CHEMBL3524
 IC50 5.0 5.0 10000.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 4.85 4.85 14000.0 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 4.85 4.85 14000.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 4.82 4.82 15000.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 4.55 4.55 28000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 260.0 nM 6.58 Inhibition of HDAC6 (unknown origin) 23627282
Histone deacetylase 6 IC50 = 260.0 nM 6.58 Inhibition of human recombinant full length HDAC6 expressed in baculovirus infec... 29133060
Histone deacetylase 6 IC50 = 260.0 nM 6.58 Inhibition of human full length recombinant HDAC6 expressed in baculovirus infec... 33035922
Histone deacetylase 6 IC50 = 260.0 nM 6.58 Inhibition of human full-length recombinant HDAC6 incubated for 2 hrs by fluores... 37276138
Histone deacetylase 1 IC50 = 5700.0 nM 5.24 Inhibition of HDAC1 (unknown origin) 23627282
Histone deacetylase 1 IC50 = 5700.0 nM 5.24 Inhibition of human recombinant full length HDAC1 expressed in baculovirus infec... 29133060
Histone deacetylase 1 IC50 = 5700.0 nM 5.24 Inhibition of human full length recombinant HDAC1 expressed in baculovirus infec... 33035922
Histone deacetylase 1 IC50 = 5700.0 nM 5.24 Inhibition of human full-length recombinant HDAC1 incubated for 2 hrs by fluores... 37276138
Histone deacetylase 4 IC50 = 10000.0 nM 5.0 Inhibition of HDAC4 (unknown origin) 23627282
Histone deacetylase 3 IC50 = 14000.0 nM 4.85 Inhibition of HDAC3 (unknown origin) 23627282
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 14000.0 nM 4.85 Inhibition of human recombinant HDAC3/NCOR2 expressed in baculovirus infected Sf... 33035922
Histone deacetylase 5 IC50 = 15000.0 nM 4.82 Inhibition of HDAC5 (unknown origin) 23627282
Histone deacetylase 2 IC50 = 28000.0 nM 4.55 Inhibition of HDAC2 (unknown origin) 23627282
Histone deacetylase 2 IC50 = 28000.0 nM 4.55 Inhibition of human recombinant full length HDAC2 expressed in baculovirus infec... 29133060
Histone deacetylase 2 IC50 = 28000.0 nM 4.55 Inhibition of human full length recombinant HDAC2 expressed in baculovirus infec... 33035922

Literature References

PubMed DOI Target Context # Activities
23627282 10.1021/jm4001659 Histone deacetylase 4 1
23627282 10.1021/jm4001659 Histone deacetylase 6 1
23627282 10.1021/jm4001659 Histone deacetylase 5 1
23627282 10.1021/jm4001659 Histone deacetylase 3 1
23627282 10.1021/jm4001659 Histone deacetylase 2 1
23627282 10.1021/jm4001659 Histone deacetylase 1 1
29133060 10.1016/j.ejmech.2017.10.040 Histone deacetylase 6 1
29133060 10.1016/j.ejmech.2017.10.040 Histone deacetylase 2 1
29133060 10.1016/j.ejmech.2017.10.040 Histone deacetylase 1 1
33035922 10.1016/j.ejmech.2020.112887 Histone deacetylase 1 1
33035922 10.1016/j.ejmech.2020.112887 Histone deacetylase 2 1
33035922 10.1016/j.ejmech.2020.112887 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
33035922 10.1016/j.ejmech.2020.112887 Histone deacetylase 6 1
33035922 10.1016/j.ejmech.2020.112887 Unchecked 1
37276138 10.1021/acs.jmedchem.3c00226 Histone deacetylase 1 1
37276138 10.1021/acs.jmedchem.3c00226 Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine