Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL221009

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)[nH]c4ccccc43)cc1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221009
Phase Preclinical
Structure Type MOL
InChI Key CGVMXRNLZJBUJV-OAQYLSRUSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
0.99
ALogP
5
HBA
3
HBD
116.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N5O4
MW 405.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.24

Activity Summary

IC50 3 meas. best 6.96
Ki 2 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcitonin gene-related peptide type 1 receptor
CHEMBL3798
 Ki 7.42 7.395 38.0 2
Calcitonin gene-related peptide type 1 receptor
CHEMBL3798
 IC50 6.96 6.6 110.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calcitonin gene-related peptide type 1 receptor Ki = 38.0 nM 7.42 Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 c... 18947992
Calcitonin gene-related peptide type 1 receptor Ki = 43.0 nM 7.37 Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 ... 17027263
Calcitonin gene-related peptide type 1 receptor IC50 = 110.0 nM 6.96 Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells ... 18947992
Calcitonin gene-related peptide type 1 receptor IC50 = 120.0 nM 6.92 Inhibition of CGRP-induced cAMP production in E10 cells 17027263
Calcitonin gene-related peptide type 1 receptor IC50 = 1200.0 nM 5.92 Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells ... 18947992

Literature References

PubMed DOI Target Context # Activities
18947992 10.1016/j.bmcl.2008.10.019 Calcitonin gene-related peptide type 1 receptor 3
17027263 10.1016/j.bmcl.2006.09.045 Calcitonin gene-related peptide type 1 receptor 2

Data from ChEMBL 36 via Core Engine