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Compound Detail

CHEMBL519421

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Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)NC(=O)N1C)c(=O)n2CC(=O)N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL519421
Phase Preclinical
Structure Type MOL
InChI Key BQHLHZHONFUTTC-HHHXNRCGSA-N
2
Targets
8
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

518.6
MW (Da)
1.17
ALogP
7
HBA
2
HBD
125.8
PSA (Ų)
0.49
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 C27H30N6O5
MW 518.57
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.34

Activity Summary

IC50 5 meas. best 7.92
Ki 2 meas. best 8.77
EC50 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcitonin gene-related peptide type 1 receptor
CHEMBL3798
 Ki 8.77 8.77 1.7 2
Calcitonin gene-related peptide type 1 receptor
CHEMBL3798
 IC50 7.92 7.794 12.0 5
Rhesus monkey
CHEMBL614875
 EC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calcitonin gene-related peptide type 1 receptor Ki = 1.7 nM 8.77 Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 c... 18947992
Calcitonin gene-related peptide type 1 receptor Ki = 1.7 nM 8.77 Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells c... 19010673
Calcitonin gene-related peptide type 1 receptor IC50 = 12.0 nM 7.92 Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells ... 18947992
Calcitonin gene-related peptide type 1 receptor IC50 = 12.0 nM 7.92 Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpress... 19010673
Calcitonin gene-related peptide type 1 receptor IC50 = 14.0 nM 7.85 Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells ... 18947992
Calcitonin gene-related peptide type 1 receptor IC50 = 23.0 nM 7.64 Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells ... 18947992
Calcitonin gene-related peptide type 1 receptor IC50 = 23.0 nM 7.64 Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpress... 19010673
Rhesus monkey EC50 = 300.0 nM 6.52 Inhibition of CGRP-induced vasodilation in rhesus monkey 18947992

Literature References

PubMed DOI Target Context # Activities
18947992 10.1016/j.bmcl.2008.10.019 Calcitonin gene-related peptide type 1 receptor 4
19010673 10.1016/j.bmcl.2008.10.106 Calcitonin gene-related peptide type 1 receptor 3
18947992 10.1016/j.bmcl.2008.10.019 Rhesus monkey 2

Data from ChEMBL 36 via Core Engine