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Compound Detail

CHEMBL220101

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CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(C4CCOC4)c4ccccc43)cc1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220101
Phase Preclinical
Structure Type MOL
InChI Key PDUHSGWCDRILIB-IXXGTQFESA-N
1
Targets
5
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

475.5
MW (Da)
1.42
ALogP
7
HBA
2
HBD
114.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N5O5
MW 475.51
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.98

Activity Summary

IC50 3 meas. best 7.21
Ki 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcitonin gene-related peptide type 1 receptor
CHEMBL3798
 Ki 7.7 7.7 20.0 2
Calcitonin gene-related peptide type 1 receptor
CHEMBL3798
 IC50 7.21 7.0633 61.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 9.0 mL.min-1.kg-1 Rattus norvegicus
F 5.0 % Rattus norvegicus
T1/2 0.9 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 = 20.0 nM 7.7 Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 ... 17027263
Calcitonin gene-related peptide type 1 receptor Ki = 20.0 nM 7.7 Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells c... 19010673
Calcitonin gene-related peptide type 1 receptor IC50 = 61.0 nM 7.21 Inhibition of CGRP-induced cAMP production in E10 cells 17027263
Calcitonin gene-related peptide type 1 receptor IC50 = 61.0 nM 7.21 Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpress... 19010673
Calcitonin gene-related peptide type 1 receptor IC50 = 170.0 nM 6.77 Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpress... 19010673

Literature References

PubMed DOI Target Context # Activities
17027263 10.1016/j.bmcl.2006.09.045 Rattus norvegicus 4
19010673 10.1016/j.bmcl.2008.10.106 Calcitonin gene-related peptide type 1 receptor 3
17027263 10.1016/j.bmcl.2006.09.045 Calcitonin gene-related peptide type 1 receptor 2
17027263 10.1016/j.bmcl.2006.09.045 Caco-2 1

Data from ChEMBL 36 via Core Engine