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Compound Detail

CHEMBL376544

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CCC1(c2ccccc2)NC(=O)N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL376544
Phase Preclinical
Structure Type MOL
InChI Key JGOPZNPBUGVHMP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
4.21
ALogP
4
HBA
1
HBD
55.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N4O2
MW 468.60
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.20

Activity Summary

IC50 1 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3300.0 nM 5.48 Displacement of [3H]BTX-B from voltage gated sodium channel in rat cerebral cort... 15588087

Literature References

PubMed DOI Target Context # Activities
15588087 10.1021/jm040077o Unchecked 1
24332655 10.1016/j.bmc.2013.11.049 Unchecked 1

Data from ChEMBL 36 via Core Engine