Compound Detail
CHEMBL197529
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NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
Basic Information
| ChEMBL ID | CHEMBL197529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITIXDWVDFFXNEG-SAIUNTKASA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
869.7
MW (Da)
4.41
ALogP
8
HBA
5
HBD
176.5
PSA (Ų)
0.17
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.52
Kd 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 10.52 | 10.37 | 0.0 | 2 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL4755 | IC50 | 8.19 | 8.19 | 6.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 0.03 | nM | 10.52 | Affinity against human calcitonin gene related peptide receptor (1 uM) expressed... | 16161996 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 0.06 | nM | 10.22 | Affinity against calcitonin gene related peptide receptor (1 uM) in marmoset tis... | 16161996 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 6.4 | nM | 8.19 | Affinity against calcitonin gene related peptide receptor (1 uM) in rat spleen u... | 16161996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16161996 | 10.1021/jm0490641 | Calcitonin gene-related peptide type 1 receptor | 4 |
Data from ChEMBL 36 via Core Engine