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Compound Detail

CHEMBL453643

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CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n4c5c(cccc53)NC(=O)C4)cc1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL453643
Phase Preclinical
Structure Type MOL
InChI Key ZAMUDFHSMUEORA-HSZRJFAPSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

460.4
MW (Da)
0.41
ALogP
7
HBA
3
HBD
134.5
PSA (Ų)
0.49
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 C23H20N6O5
MW 460.45
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.03

Activity Summary

IC50 4 meas. best 8.62
Ki 2 meas. best 9.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcitonin gene-related peptide type 1 receptor
CHEMBL3798
 Ki 9.29 9.29 0.5 2
Calcitonin gene-related peptide type 1 receptor
CHEMBL3798
 IC50 8.62 8.445 2.4 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calcitonin gene-related peptide type 1 receptor Ki = 0.51 nM 9.29 Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 c... 18947992
Calcitonin gene-related peptide type 1 receptor Ki = 0.51 nM 9.29 Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpr... 20299218
Calcitonin gene-related peptide type 1 receptor IC50 = 2.4 nM 8.62 Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells ... 18947992
Calcitonin gene-related peptide type 1 receptor IC50 = 2.4 nM 8.62 Antagonist activity at human CLR expressed in human HEK293 cells coexpressing hu... 20299218
Calcitonin gene-related peptide type 1 receptor IC50 = 5.4 nM 8.27 Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells ... 18947992
Calcitonin gene-related peptide type 1 receptor IC50 = 5.4 nM 8.27 Antagonist activity at human CLR expressed in human HEK293 cells coexpressing hu... 20299218

Literature References

PubMed DOI Target Context # Activities
18947992 10.1016/j.bmcl.2008.10.019 Calcitonin gene-related peptide type 1 receptor 3
20299218 10.1016/j.bmcl.2010.02.086 Calcitonin gene-related peptide type 1 receptor 3

Data from ChEMBL 36 via Core Engine