Compound Detail
CHEMBL3334624
BI-44370 🧪 Phase II
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🧪 Phase II
Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCOCC3)CC2)cc(C)c1O
Basic Information
| ChEMBL ID | CHEMBL3334624 |
| Name | BI-44370 |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | HTLWMOKBJQKDIJ-WJOKGBTCSA-N |
2
Targets
2
Activities
2
Assay Types
3
PK Parameters
4
Publications
5
Known Names
1
Indications
1
Mechanisms
Molecular Properties
633.8
MW (Da)
3.93
ALogP
7
HBA
2
HBD
114.9
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor antagonist | ANTAGONIST | Calcitonin gene-related peptide type 1 receptor | ✓ | ✓ |
Indications
Migraine Disorders
Activity Summary
IC50 1 meas. best 9.52
Ki 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 CHEMBL2107838 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 9.52 | 9.52 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 13.0 | % | Rattus norvegicus |
| F | 11.0 | % | Canis lupus familiaris |
| F | 10.0 | % | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of human CLR/RAMP1 | 32058712 |
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 0.3 | nM | 9.52 | Antagonist activity against human CGRP receptor | 24960305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24960305 | 10.1021/jm500364u | Homo sapiens | 8 |
| 32058712 | 10.1021/acs.jmedchem.9b01810 | ADMET | 3 |
| 24960305 | 10.1021/jm500364u | Calcitonin gene-related peptide type 1 receptor | 1 |
| 32058712 | 10.1021/acs.jmedchem.9b01810 | Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | 1 |
Data from ChEMBL 36 via Core Engine