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Compound Detail

CHEMBL408093

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O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL408093
Phase Preclinical
Structure Type MOL
InChI Key LFOJHJKDMPMMQY-VWLOTQADSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

577.6
MW (Da)
3.84
ALogP
6
HBA
2
HBD
115.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H26F3N7O3
MW 577.57
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.00

Activity Summary

IC50 3 meas. best 7.31
Ki 2 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcitonin gene-related peptide type 1 receptor
CHEMBL3798
 Ki 7.66 7.65 22.0 2
Calcitonin gene-related peptide type 1 receptor
CHEMBL3798
 IC50 7.31 6.92 49.0 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 = 22.0 nM 7.66 Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells c... 19010673
Calcitonin gene-related peptide type 1 receptor Ki = 23.0 nM 7.64 Displacement of [125I]CGRP from human recombinant CGRP receptor 16889959
Calcitonin gene-related peptide type 1 receptor IC50 = 49.0 nM 7.31 Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP product... 16889959
Calcitonin gene-related peptide type 1 receptor IC50 = 49.0 nM 7.31 Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpress... 19010673
Calcitonin gene-related peptide type 1 receptor IC50 = 730.0 nM 6.14 Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpress... 19010673

Literature References

PubMed DOI Target Context # Activities
19010673 10.1016/j.bmcl.2008.10.106 Calcitonin gene-related peptide type 1 receptor 3
16889959 10.1016/j.bmcl.2006.07.044 Calcitonin gene-related peptide type 1 receptor 2

Data from ChEMBL 36 via Core Engine