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Compound Detail

CHEMBL1800331

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CC(C)C1c2cc(C#Cc3ccc4cc(C(=N)N)ccc4c3)ccc2CCN1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1800331
Phase Preclinical
Structure Type MOL
InChI Key FJOUDIDTJYMKBN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
4.71
ALogP
2
HBA
2
HBD
53.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27N3
MW 381.52
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.05

Activity Summary

IC50 1 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acid-sensing ion channel 3
CHEMBL5368
 IC50 6.34 6.34 460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acid-sensing ion channel 3 IC50 = 460.0 nM 6.34 Inhibition of ASIC3 assessed as inhibition of peak current by electrophysiology ... 21669528

Literature References

PubMed DOI Target Context # Activities
21669528 10.1016/j.bmcl.2011.05.064 Unchecked 4
21669528 10.1016/j.bmcl.2011.05.064 Acid-sensing ion channel 3 1
21669528 10.1016/j.bmcl.2011.05.064 Nucleic Acid 1

Data from ChEMBL 36 via Core Engine