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Compound Detail

CHEMBL1162991

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Cc1cc2c3c(c1)n(CC(=O)Nc1ccc4c(c1)C[C@]1(C4)C(=O)NC(=O)N1C)c(=O)n3CC(=O)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1162991
Phase Preclinical
Structure Type MOL
InChI Key HDBSRIGJXCCCTQ-RUZDIDTESA-N
1
Targets
6
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

488.5
MW (Da)
0.75
ALogP
7
HBA
2
HBD
125.8
PSA (Ų)
0.53
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 C25H24N6O5
MW 488.50
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.08

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 8.895 0.2 2
Calcitonin gene-related peptide type 1 receptor
CHEMBL3798
 IC50 9.06 7.78 0.9 4

Pharmacokinetic Data

Parameter Value Units Species
CL 30.0 mL.min-1.kg-1 Rattus norvegicus
F 1.0 % Rattus norvegicus
T1/2 1.0 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 = 0.23 nM 9.64 Displacement of [125I]human CGRP from human CLR expressed in HEK293 cells coexpr... 19577468
Calcitonin gene-related peptide type 1 receptor IC50 = 0.88 nM 9.06 Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RA... 19577468
Calcitonin gene-related peptide type 1 receptor Ki = 7.1 nM 8.15 Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells c... 19010673
Calcitonin gene-related peptide type 1 receptor IC50 = 13.0 nM 7.89 Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RA... 19577468
Calcitonin gene-related peptide type 1 receptor IC50 = 31.0 nM 7.51 Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpress... 19010673
Calcitonin gene-related peptide type 1 receptor IC50 = 220.0 nM 6.66 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
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
19577468 10.1016/j.bmcl.2009.06.057 No relevant target 1

Data from ChEMBL 36 via Core Engine