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Compound Detail

CHEMBL466192

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Cc1cc2c3c(c1)n(CC(=O)Nc1ccc4c(c1)C[C@]1(C4)C(=O)NC(=O)N1C)c(=O)n3CC(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL466192
Phase Preclinical
Structure Type MOL
InChI Key UIJJWQFJVGLSOH-XMMPIXPASA-N
1
Targets
6
Activities
2
Assay Types
9
PK Parameters
4
Publications
0
Known Names

Molecular Properties

474.5
MW (Da)
0.72
ALogP
7
HBA
3
HBD
134.5
PSA (Ų)
0.48
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 C24H22N6O5
MW 474.48
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.09

Activity Summary

IC50 4 meas. best 9.06
Ki 2 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcitonin gene-related peptide type 1 receptor
CHEMBL3798
 Ki 9.64 9.465 0.2 2
Calcitonin gene-related peptide type 1 receptor
CHEMBL3798
 IC50 9.06 8.46 0.9 4

Pharmacokinetic Data

Parameter Value Units Species
CL 30.0 mL.min-1.kg-1 Rattus norvegicus
CL 3.8 mL.min-1.kg-1 Canis lupus familiaris
CL 7.5 mL.min-1.kg-1 Macaca mulatta
F 1.0 % Rattus norvegicus
F 58.0 % Canis lupus familiaris
F 35.0 % Macaca mulatta
T1/2 0.99 hr Rattus norvegicus
T1/2 2.6 hr Canis lupus familiaris
T1/2 1.8 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calcitonin gene-related peptide type 1 receptor Ki = 0.23 nM 9.64 Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells c... 19010673
Calcitonin gene-related peptide type 1 receptor Ki = 0.51 nM 9.29 Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells c... 19010673
Calcitonin gene-related peptide type 1 receptor IC50 = 0.88 nM 9.06 Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpress... 19010673
Calcitonin gene-related peptide type 1 receptor IC50 = 2.4 nM 8.62 Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpress... 19010673
Calcitonin gene-related peptide type 1 receptor IC50 = 5.4 nM 8.27 Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpress... 19010673
Calcitonin gene-related peptide type 1 receptor IC50 = 13.0 nM 7.89 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 6
19010673 10.1016/j.bmcl.2008.10.106 Rattus norvegicus 3
19010673 10.1016/j.bmcl.2008.10.106 Canis familiaris 3
19010673 10.1016/j.bmcl.2008.10.106 Rhesus monkey 3

Data from ChEMBL 36 via Core Engine