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Compound Detail

CHEMBL5532146

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CCCNNC(=O)c1ccc(CNC(=O)c2cc3cnccc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5532146
Phase Preclinical
Structure Type MOL
InChI Key AAJJDOFESDDARD-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
4
PK Parameters
17
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
2.14
ALogP
4
HBA
4
HBD
98.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N5O2
MW 351.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.39

Activity Summary

IC50 5 meas. best 9.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 9.14 9.14 0.7 1
Histone deacetylase 1
CHEMBL325
 IC50 8.12 8.12 7.6 1
MV4-11
CHEMBL613835
 IC50 7.53 7.53 29.6 1
Histone deacetylase 2
CHEMBL1937
 IC50 7.42 7.42 37.8 1
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 5.79 5.79 1618.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3356.0 ng.hr.mL-1 Mus musculus
CL 25.1 mL.min-1.kg-1 Mus musculus
Cmax 11.66 ug.mL-1 Mus musculus
T1/2 9.19 hr Mus musculus

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 = 0.72 nM 9.14 Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal G... 38224650
Histone deacetylase 1 IC50 = 7.61 nM 8.12 Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant ... 38224650
MV4-11 IC50 = 29.6 nM 7.53 Antiproliferative activity against human MV4-11 cells harboring wild type p53 as... 38224650
Histone deacetylase 2 IC50 = 37.81 nM 7.42 Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to ... 38224650
Nicotinamide phosphoribosyltransferase IC50 = 1618.0 nM 5.79 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 7
38224650 10.1016/j.ejmech.2024.116127 ADMET 4
38224650 10.1016/j.ejmech.2024.116127 HL-60 4
38224650 10.1016/j.ejmech.2024.116127 MV4-11 3
38224650 10.1016/j.ejmech.2024.116127 NB-4 2
38224650 10.1016/j.ejmech.2024.116127 Kasumi 1 2
38224650 10.1016/j.ejmech.2024.116127 Histone deacetylase 7 1
38224650 10.1016/j.ejmech.2024.116127 Histone deacetylase 11 1
38224650 10.1016/j.ejmech.2024.116127 Histone deacetylase 9 1
38224650 10.1016/j.ejmech.2024.116127 Histone deacetylase 8 1
38224650 10.1016/j.ejmech.2024.116127 Histone deacetylase 1 1
38224650 10.1016/j.ejmech.2024.116127 Histone deacetylase 6 1
38224650 10.1016/j.ejmech.2024.116127 Histone deacetylase 5 1
38224650 10.1016/j.ejmech.2024.116127 Histone deacetylase 4 1
38224650 10.1016/j.ejmech.2024.116127 Nicotinamide phosphoribosyltransferase 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 Histone deacetylase 2 1

Data from ChEMBL 36 via Core Engine