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Compound Detail

CHEMBL3896454

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N=C1N[C@H]2[C@H](COC(=O)NC3CCCCC3)NC(=N)N3CCC(O)(O)[C@]23N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3896454
Phase Preclinical
Structure Type MOL
InChI Key DMNGGGFGCGRWLA-MMPTUQATSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
-1.47
ALogP
6
HBA
8
HBD
165.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H27N7O4
MW 381.44
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 1.22

Activity Summary

IC50 4 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 4 subunit alpha
CHEMBL3509
 IC50 6.64 6.64 230.0 1
Sodium channel protein type 4 subunit alpha
CHEMBL2072
 IC50 6.16 6.08 700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 4 subunit alpha IC50 = 230.0 nM 6.64 Binding Assay: In initial studies, we designed a set of molecules with branching... -
Sodium channel protein type 4 subunit alpha IC50 = 700.0 nM 6.16 Binding Assay: In initial studies, we designed a set of molecules with branching... -
Sodium channel protein type 4 subunit alpha IC50 = 1000.0 nM 6.0 Binding Assay: In initial studies, we designed a set of molecules with branching... -

Data from ChEMBL 36 via Core Engine