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Compound Detail

CHEMBL512773

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O=C(Cn1c(=O)n2c3c(cccc31)NC(=O)C2)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL512773
Phase Preclinical
Structure Type MOL
InChI Key GBWOCGOAAVZWMQ-SANMLTNESA-N
1
Targets
9
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names

Molecular Properties

480.5
MW (Da)
1.78
ALogP
7
HBA
3
HBD
127.1
PSA (Ų)
0.41
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 C26H20N6O4
MW 480.48
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.87

Activity Summary

IC50 6 meas. best 9.55
Ki 3 meas. best 10.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcitonin gene-related peptide type 1 receptor
CHEMBL3798
 Ki 10.41 10.4033 0.0 3
Calcitonin gene-related peptide type 1 receptor
CHEMBL3798
 IC50 9.55 9.38 0.3 6

Pharmacokinetic Data

Parameter Value Units Species
CL 72.0 mL.min-1.kg-1 Rattus norvegicus
F 1.0 % Rattus norvegicus
T1/2 0.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calcitonin gene-related peptide type 1 receptor Ki = 0.039 nM 10.41 Displacement of [125I]human CGRP from human CLR expressed in HEK293 cells coexpr... 19577468
Calcitonin gene-related peptide type 1 receptor Ki = 0.04 nM 10.4 Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells c... 19010673
Calcitonin gene-related peptide type 1 receptor Ki = 0.04 nM 10.4 Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpr... 20299218
Calcitonin gene-related peptide type 1 receptor IC50 = 0.28 nM 9.55 Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpress... 19010673
Calcitonin gene-related peptide type 1 receptor IC50 = 0.28 nM 9.55 Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RA... 19577468
Calcitonin gene-related peptide type 1 receptor IC50 = 0.28 nM 9.55 Antagonist activity at human CLR expressed in human HEK293 cells coexpressing hu... 20299218
Calcitonin gene-related peptide type 1 receptor IC50 = 0.62 nM 9.21 Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpress... 19010673
Calcitonin gene-related peptide type 1 receptor IC50 = 0.62 nM 9.21 Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RA... 19577468
Calcitonin gene-related peptide type 1 receptor IC50 = 0.62 nM 9.21 Antagonist activity at human CLR expressed in human HEK293 cells coexpressing hu... 20299218

Literature References

PubMed DOI Target Context # Activities
19010673 10.1016/j.bmcl.2008.10.106 Calcitonin gene-related peptide type 1 receptor 3
19577468 10.1016/j.bmcl.2009.06.057 Calcitonin gene-related peptide type 1 receptor 3
19577468 10.1016/j.bmcl.2009.06.057 Rattus norvegicus 3
20299218 10.1016/j.bmcl.2010.02.086 Calcitonin gene-related peptide type 1 receptor 3
19577468 10.1016/j.bmcl.2009.06.057 No relevant target 1

Data from ChEMBL 36 via Core Engine