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Compound Detail

CHEMBL3969562

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COc1ccccc1-n1nc(OC2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3969562
Phase Preclinical
Structure Type MOL
InChI Key AJCGCPQKWYQPNQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
5.53
ALogP
6
HBA
0
HBD
69.3
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N3O3
MW 431.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.62

Activity Summary

IC50 1 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated calcium channel
CHEMBL2363032
 IC50 8.14 8.14 7.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated calcium channel IC50 = 7.2 nM 8.14 Functional Drug Screening System (FDSS): Calcium mobilization responses to KCl d... -

Data from ChEMBL 36 via Core Engine