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Compound Detail

CHEMBL599829

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O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)C2CCNCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL599829
Phase Preclinical
Structure Type MOL
InChI Key CNSYGZOEIHDOQH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

467.7
MW (Da)
5.09
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.53
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H37N3O
MW 467.66
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.41

Activity Summary

IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N-type calcium channel alpha-1b/alpha2delta-1/beta-1b
CHEMBL4106160
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N-type calcium channel alpha-1b/alpha2delta-1/beta-1b IC50 = 60.0 nM 7.22 Inhibition of N type calcium channel alpha-1b/alpha-2-delta-1/beta-1b expressed ... 20117000

Literature References

PubMed DOI Target Context # Activities
20117000 10.1016/j.bmcl.2010.01.008 N-type calcium channel alpha-1b/alpha2delta-1/beta-1b 1

Data from ChEMBL 36 via Core Engine