Compound Detail
CHEMBL2063115
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O=C(O[C@@H]1CC[C@@H](c2cccc(F)c2F)Cc2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL2063115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUNYPRIWWJSQTR-UZUQRXQVSA-N |
1
Targets
2
Activities
2
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
519.5
MW (Da)
5.03
ALogP
6
HBA
1
HBD
93.1
PSA (Ų)
0.38
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.66
Ki 1 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 10.15 | 10.15 | 0.1 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 9.66 | 9.66 | 0.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 29.0 | % | Rattus norvegicus |
| F | 34.0 | % | Canis lupus familiaris |
| F | 38.0 | % | Macaca fascicularis |
| T1/2 | 0.4 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 0.07 | nM | 10.15 | Displacement of [125I]-CGRP from CGRP receptor in human SK-N-MC cells | 24900474 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 0.22 | nM | 9.66 | Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibiti... | 24900474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900474 | 10.1021/ml300021s | ADMET | 4 |
| 24900474 | 10.1021/ml300021s | marmosets | 2 |
| 24900474 | 10.1021/ml300021s | Calcitonin gene-related peptide type 1 receptor | 2 |
| 24900474 | 10.1021/ml300021s | Liver microsomes | 2 |
| 24900474 | 10.1021/ml300021s | Rattus norvegicus | 1 |
| 24900474 | 10.1021/ml300021s | Canis familiaris | 1 |
| 24900474 | 10.1021/ml300021s | Cynomolgus monkey | 1 |
Data from ChEMBL 36 via Core Engine