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Compound Detail

CHEMBL3929298

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O=C(NC[C@@H]1CCOC1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3929298
Phase Preclinical
Structure Type MOL
InChI Key BLZJCPAXCWJANZ-HNNXBMFYSA-N
2
Targets
3
Activities
1
Assay Types
8
PK Parameters
16
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.00
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O3
MW 365.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.21

Activity Summary

IC50 3 meas. best 7.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 7.71 7.71 19.7 1
PC-3
CHEMBL390
 IC50 7.25 7.25 56.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 46.67 mL.min-1.kg-1 Rattus norvegicus
CL 4.333 mL.min-1.kg-1 Rattus norvegicus
CL 28.33 mL.min-1.kg-1 Rattus norvegicus
CL 4.333 mL.min-1.kg-1 Rattus norvegicus
F 59.0 % Rattus norvegicus
F 59.0 % Rattus norvegicus
T1/2 3.0 hr Rattus norvegicus
T1/2 3.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 19.7 nM 7.71 Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Binding Assay : P... -
PC-3 IC50 = 56.0 nM 7.25 Antiproliferative activity against human PC3 cells assessed as reduction in cell... 28610984
PC-3 IC50 = 56.0 nM 7.25 Antiproliferative activity against human PC-3 cells assessed as reduction in cel... 38244254

Literature References

PubMed DOI Target Context # Activities
28610984 10.1016/j.bmcl.2017.06.018 Rattus norvegicus 4
37413882 10.1016/j.ejmech.2023.115607 ADMET 3
28610984 10.1016/j.bmcl.2017.06.018 Unchecked 2
28610984 10.1016/j.bmcl.2017.06.018 PC-3 1
28610984 10.1016/j.bmcl.2017.06.018 Cytochrome P450 3A4 1
28610984 10.1016/j.bmcl.2017.06.018 Cytochrome P450 2C9 1
28610984 10.1016/j.bmcl.2017.06.018 Liver 1
28610984 10.1016/j.bmcl.2017.06.018 HCT-116 1
28610984 10.1016/j.bmcl.2017.06.018 No relevant target 1
28610984 10.1016/j.bmcl.2017.06.018 NCI-H345 1
28610984 10.1016/j.bmcl.2017.06.018 A2780 1
28610984 10.1016/j.bmcl.2017.06.018 U-87 MG 1
37413882 10.1016/j.ejmech.2023.115607 HCT-116 1
38244254 10.1016/j.bmc.2024.117595 PC-3 1
38244254 10.1016/j.bmc.2024.117595 Cytochrome P450 3A4 1
38244254 10.1016/j.bmc.2024.117595 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine