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Compound Detail

CHEMBL3622374

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Nc1ccccc1NC(=O)c1ccc(-c2cn(CCc3ccsc3)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3622374
Phase Preclinical
Structure Type MOL
InChI Key LBLSLSOENGWIHL-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
4.08
ALogP
6
HBA
2
HBD
85.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N5OS
MW 389.48
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -2.18

Activity Summary

IC50 10 meas. best 6.62
EC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3
CHEMBL1829
 IC50 6.62 6.3175 240.0 4
Histone deacetylase 3/NCoR1
CHEMBL3038484
 IC50 6.62 6.62 240.0 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.22 6.22 600.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.96 5.03 1110.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3 IC50 = 240.0 nM 6.62 Inhibition of HDAC3 in human HeLa nuclear extracts by fluorometric assay 26086931
Histone deacetylase 3/NCoR1 IC50 = 240.0 nM 6.62 Inhibition of recombinant human HDAC3/GST-tagged NCOR1 DAD (397 to 503 residues)... 31050421
Histone deacetylase 3/NCoR1 IC50 = 240.0 nM 6.62 Inhibition of human recombinant HDAC3/GST-tagged NCOR1 DAD (397 to 503 residues)... 30735902
Histone deacetylase 3 IC50 = 240.0 nM 6.62 Inhibition of HDAC3 (unknown origin) 32163814
Histone deacetylase 3 IC50 = 240.0 nM 6.62 Inhibition of HDAC3 (unknown origin) 38101038
Human immunodeficiency virus 1 EC50 = 600.0 nM 6.22 Reactivation of latent HIV1 infected in human U1 cells assessed as increase in p... 29541372
Histone deacetylase 1 IC50 = 1110.0 nM 5.96 Inhibition of human KDAC1 by fluorescence assay 26681404
Histone deacetylase 3 IC50 = 3940.0 nM 5.41 Inhibition of human KDAC3 by fluorescence assay 26681404
Histone deacetylase 1 IC50 = 19000.0 nM 4.72 Inhibition of HDAC1 in human HeLa nuclear extracts by fluorometric assay 26086931
Histone deacetylase 1 IC50 = 19000.0 nM 4.72 Inhibition of recombinant human full length C-terminal GST-tagged HDAC1 expresse... 31050421
Histone deacetylase 1 IC50 = 19000.0 nM 4.72 Inhibition of human recombinant full-length C-terminal GST-tagged HDAC1 expresse... 30735902

Literature References

PubMed DOI Target Context # Activities
28109947 10.1016/j.ejmech.2016.12.032 Unchecked 12
29541372 10.1021/acsmedchemlett.8b00012 Human immunodeficiency virus 1 2
28259528 10.1016/j.bmc.2017.02.020 Histone deacetylase 8 2
38101038 10.1016/j.ejmech.2023.116037 Histone deacetylase 3 1
26086931 10.1021/acs.jmedchem.5b00229 Histone deacetylase 5 1
31050421 10.1021/acs.jmedchem.9b00359 Histone deacetylase 3/NCoR1 1
31050421 10.1021/acs.jmedchem.9b00359 Histone deacetylase 1 1
31050421 10.1021/acs.jmedchem.9b00359 Histone deacetylase 1
29541372 10.1021/acsmedchemlett.8b00012 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
29541372 10.1021/acsmedchemlett.8b00012 Histone deacetylase 2 1
29541372 10.1021/acsmedchemlett.8b00012 U-937 1
29541372 10.1021/acsmedchemlett.8b00012 Unchecked 1
26681404 10.1021/acs.jmedchem.5b01632 Histone deacetylase 1 1
26681404 10.1021/acs.jmedchem.5b01632 Histone deacetylase 3 1
26681404 10.1021/acs.jmedchem.5b01632 Histone deacetylase 6 1
26681404 10.1021/acs.jmedchem.5b01632 Histone deacetylase 8 1
26086931 10.1021/acs.jmedchem.5b00229 Histone deacetylase 1 1
26086931 10.1021/acs.jmedchem.5b00229 Histone deacetylase 3 1
26086931 10.1021/acs.jmedchem.5b00229 Histone deacetylase 8 1
26086931 10.1021/acs.jmedchem.5b00229 Histone deacetylase 4 1

Data from ChEMBL 36 via Core Engine