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Compound Detail

CHEMBL5077276

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CC(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5077276
Phase Preclinical
Structure Type MOL
InChI Key LGWDVWIZDPGCFG-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
8
PK Parameters
7
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
2.36
ALogP
5
HBA
0
HBD
73.1
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C20H23N5O
MW 349.44
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.71

Activity Summary

IC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pantothenate kinase 3
CHEMBL3407328
 IC50 9.0 8.945 1.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 408.0 mL.min-1.kg-1 Mus musculus
CL 174.8 mL.min-1.kg-1 Homo sapiens
T1/2 0.1333 hr Mus musculus
T1/2 0.7833 hr Rattus norvegicus
T1/2 0.1167 hr Homo sapiens
T1/2 48.0 hr Homo sapiens
T1/2 0.14 hr Mus musculus
T1/2 0.12 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pantothenate kinase 3 IC50 = 1.0 nM 9.0 Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in... 34814071
Pantothenate kinase 3 IC50 = 1.3 nM 8.89 Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate in... 39136313

Literature References

PubMed DOI Target Context # Activities
34814071 10.1016/j.bmc.2021.116504 ADMET 7
39136313 10.1021/acs.jmedchem.4c01211 ADMET 4
34814071 10.1016/j.bmc.2021.116504 Unchecked 2
39136313 10.1021/acs.jmedchem.4c01211 Pantothenate kinase 3 2
34814071 10.1016/j.bmc.2021.116504 Pantothenate kinase 3 1
34814071 10.1016/j.bmc.2021.116504 No relevant target 1
39136313 10.1021/acs.jmedchem.4c01211 No relevant target 1

Data from ChEMBL 36 via Core Engine