Compound Detail
CHEMBL3039522
BIRINAPANT 🧪 Phase II
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🧪 Phase II
CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12
Basic Information
| ChEMBL ID | CHEMBL3039522 |
| Name | BIRINAPANT |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | PKWRMUKBEYJEIX-DXXQBUJASA-N |
8
Targets
11
Activities
3
Assay Types
0
PK Parameters
20
Publications
3
Known Names
11
Indications
1
Mechanisms
Molecular Properties
807.0
MW (Da)
2.61
ALogP
8
HBA
8
HBD
194.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| cIAP1/cIAP2 inhibitor | INHIBITOR | cIAP1/cIAP2 | ✓ | ✓ |
Indications
Fallopian Tube Neoplasms Fallopian Tube Neoplasms Ovarian Neoplasms Peritoneal Neoplasms Carcinoma, Squamous Cell Carcinoma, Squamous Cell Hepatitis B, Chronic Leukemia, Myeloid, Acute Myelodysplastic Syndromes Neoplasms Neoplasms
Activity Summary
IC50 6 meas. best 8.0
Kd 4 meas. best 9.0
EC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 7 CHEMBL1075127 | Kd | 9.0 | 9.0 | 1.0 | 1 |
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | Kd | 9.0 | 9.0 | 1.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Baculoviral IAP repeat-containing protein 3 CHEMBL5335 | Kd | 7.44 | 7.44 | 36.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | Kd | 7.3 | 7.3 | 50.0 | 1 |
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.9 | 6.7933 | 126.0 | 3 |
| Nonstructural protein 3 CHEMBL4523954 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | HEK-293T | 5 |
| 26985322 | 10.1021/acsmedchemlett.5b00461 | No relevant target | 5 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| - | 10.6019/CHEMBL5303304 | U2OS | 3 |
| 25584393 | 10.1021/jm501482t | NON-PROTEIN TARGET | 3 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4513161 | Pseudomonas aeruginosa | 2 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 2 |
| 25584393 | 10.1021/jm501482t | Unchecked | 2 |
| 25584393 | 10.1021/jm501482t | Mus musculus | 2 |
| 30676015 | 10.1021/acs.jmedchem.8b01668 | Baculoviral IAP repeat-containing protein 3 | 1 |
| 30676015 | 10.1021/acs.jmedchem.8b01668 | Baculoviral IAP repeat-containing protein 7 | 1 |
| 30676015 | 10.1021/acs.jmedchem.8b01668 | Baculoviral IAP repeat-containing protein 2 | 1 |
| - | 10.6019/CHEMBL4513161 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513161 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL5308504 | Bromodomain-containing protein 4 | 1 |
| 25584393 | 10.1021/jm501482t | Baculoviral IAP repeat-containing protein 2 | 1 |
| - | 10.6019/CHEMBL4513161 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513161 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine