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Compound Detail

CHEMBL4065412

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Nc1ccccc1NC(=O)c1ccc(Cn2cc(-c3ccc(C(=O)NCc4cccnc4)cc3)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4065412
Phase Preclinical
Structure Type MOL
InChI Key LSGNVZAEAAZOEH-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
3
PK Parameters
14
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
4.15
ALogP
7
HBA
3
HBD
127.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H25N7O2
MW 503.57
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.65

Activity Summary

IC50 10 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 7.62 7.44 24.0 2
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 7.51 7.51 31.0 2
Histone deacetylase 2
CHEMBL1937
 IC50 7.12 7.12 75.0 1
Histone deacetylase 3/NCoR1
CHEMBL3038484
 IC50 5.73 5.73 1867.0 1
HCT-116
CHEMBL394
 IC50 5.62 5.62 2400.0 1
HepG2
CHEMBL395
 IC50 5.35 5.35 4500.0 1
MDA-MB-231
CHEMBL400
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 102.89 mL.min-1.kg-1 Rattus norvegicus
Cmax 1479.44 nM Rattus norvegicus
T1/2 1.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 24.0 nM 7.62 Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovir... 28885834
Nicotinamide phosphoribosyltransferase IC50 = 31.0 nM 7.51 Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 ... 28885834
Nicotinamide phosphoribosyltransferase IC50 = 31.0 nM 7.51 Inhibition of NAMPT (unknown origin) 37413882
Histone deacetylase 1 IC50 = 55.0 nM 7.26 Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovir... 28885834
Histone deacetylase 2 IC50 = 75.0 nM 7.12 Inhibition of recombinant HDAC2 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as... 28885834
Histone deacetylase 3/NCoR1 IC50 = 1867.0 nM 5.73 Inhibition of human recombinant HDAC3/GST tagged NCOR1 (397 to 503 residues) exp... 28885834
HCT-116 IC50 = 2400.0 nM 5.62 Cytotoxicity in human HCT116 cells assessed as reduction in cell viability after... 28885834
HepG2 IC50 = 4500.0 nM 5.35 Cytotoxicity in human HepG2 cells assessed as reduction in cell viability after ... 28885834
MDA-MB-231 IC50 = 10000.0 nM 5.0 Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability a... 28885834

Literature References

PubMed DOI Target Context # Activities
28885834 10.1021/acs.jmedchem.7b00467 HCT-116 13
28885834 10.1021/acs.jmedchem.7b00467 Rattus norvegicus 4
28885834 10.1021/acs.jmedchem.7b00467 Nicotinamide phosphoribosyltransferase 3
28885834 10.1021/acs.jmedchem.7b00467 Histone deacetylase 1 2
28885834 10.1021/acs.jmedchem.7b00467 Unchecked 2
28885834 10.1021/acs.jmedchem.7b00467 MDA-MB-231 1
28885834 10.1021/acs.jmedchem.7b00467 HepG2 1
28885834 10.1021/acs.jmedchem.7b00467 Histone deacetylase 2 1
28885834 10.1021/acs.jmedchem.7b00467 Histone deacetylase 6 1
28885834 10.1021/acs.jmedchem.7b00467 Histone deacetylase 3/NCoR1 1
28885834 10.1021/acs.jmedchem.7b00467 Histone deacetylase 4 1
28885834 10.1021/acs.jmedchem.7b00467 Histone deacetylase 8 1
37413882 10.1016/j.ejmech.2023.115607 Nicotinamide phosphoribosyltransferase 1
37413882 10.1016/j.ejmech.2023.115607 Histone deacetylase 1 1

Data from ChEMBL 36 via Core Engine