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Compound Detail

CHEMBL5559070

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CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5559070
Phase Preclinical
Structure Type MOL
InChI Key ZNLHQQDRJSHUDJ-JXMROGBWSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
2.06
ALogP
4
HBA
3
HBD
83.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N4O2
MW 338.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.21

Activity Summary

IC50 5 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 8.51 8.51 3.1 1
Histone deacetylase 1
CHEMBL325
 IC50 7.6 7.6 25.1 1
MV4-11
CHEMBL613835
 IC50 7.22 7.22 60.8 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.85 6.85 140.0 1
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 5.78 5.78 1657.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 3.12 nM 8.51 Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal G... 38224650
Histone deacetylase 1 IC50 = 25.1 nM 7.6 Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant ... 38224650
MV4-11 IC50 = 60.8 nM 7.22 Antiproliferative activity against human MV4-11 cells harboring wild type p53 as... 38224650
Histone deacetylase 2 IC50 = 140.0 nM 6.85 Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to ... 38224650
Nicotinamide phosphoribosyltransferase IC50 = 1657.0 nM 5.78 Inhibition of N-terminal GST-tagged human recombinant NAMPT (2 to 491 residues) ... 38224650

Literature References

PubMed DOI Target Context # Activities
38224650 10.1016/j.ejmech.2024.116127 Unchecked 4
38224650 10.1016/j.ejmech.2024.116127 MV4-11 3
38224650 10.1016/j.ejmech.2024.116127 HL-60 3
38224650 10.1016/j.ejmech.2024.116127 Kasumi 1 2
38224650 10.1016/j.ejmech.2024.116127 NB-4 2
38224650 10.1016/j.ejmech.2024.116127 Histone deacetylase 1 1
38224650 10.1016/j.ejmech.2024.116127 Histone deacetylase 2 1
38224650 10.1016/j.ejmech.2024.116127 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
38224650 10.1016/j.ejmech.2024.116127 Nicotinamide phosphoribosyltransferase 1
38224650 10.1016/j.ejmech.2024.116127 Histone deacetylase 4 1
38224650 10.1016/j.ejmech.2024.116127 Histone deacetylase 5 1
38224650 10.1016/j.ejmech.2024.116127 Histone deacetylase 6 1
38224650 10.1016/j.ejmech.2024.116127 Histone deacetylase 7 1
38224650 10.1016/j.ejmech.2024.116127 Histone deacetylase 8 1
38224650 10.1016/j.ejmech.2024.116127 Histone deacetylase 9 1
38224650 10.1016/j.ejmech.2024.116127 Histone deacetylase 11 1

Data from ChEMBL 36 via Core Engine