Compound Detail
CHEMBL4742649
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O=C1CCC(N2C(=O)c3cccc(NCCCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL4742649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTPXNCADDOOFPA-BONSOQDYSA-N |
4
Targets
5
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
812.9
MW (Da)
4.99
ALogP
12
HBA
2
HBD
165.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.68
IC50 2 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| High affinity nerve growth factor receptor CHEMBL2815 | Kd | 8.68 | 8.68 | 2.1 | 1 |
| KM12 CHEMBL614709 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
| Unchecked CHEMBL612545 | Kd | 7.75 | 7.75 | 18.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| BDNF/NT-3 growth factors receptor CHEMBL4898 | Kd | 6.95 | 6.95 | 111.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 2050.0 | nM | Mus musculus |
| T1/2 | 0.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| High affinity nerve growth factor receptor | Kd | = | 2.1 | nM | 8.68 | Binding affinity to human partial length TRKA expressed in mammalian expression ... | 33058680 |
| KM12 | IC50 | = | 5.4 | nM | 8.27 | Antiproliferative activity against human KM12 cells assessed as reduction in cel... | 33058680 |
| Unchecked | Kd | = | 18.0 | nM | 7.75 | Binding affinity to human partial length TRKC expressed in mammalian expression ... | 33058680 |
| Unchecked | IC50 | = | 30.0 | nM | 7.52 | Induction of CRBN-mediated TMP3-TRKA (unknown origin) fusion protein degradation... | 33058680 |
| BDNF/NT-3 growth factors receptor | Kd | = | 111.9 | nM | 6.95 | Binding affinity to human partial length TRKB expressed in mammalian expression ... | 33058680 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33058680 | 10.1021/acs.jmedchem.0c01342 | Unchecked | 19 |
| 33058680 | 10.1021/acs.jmedchem.0c01342 | ADMET | 3 |
| 33058680 | 10.1021/acs.jmedchem.0c01342 | Tropomyosin alpha-3 chain/High affinity nerve growth factor receptor | 2 |
| 33058680 | 10.1021/acs.jmedchem.0c01342 | High affinity nerve growth factor receptor | 1 |
| 33058680 | 10.1021/acs.jmedchem.0c01342 | BDNF/NT-3 growth factors receptor | 1 |
| 33058680 | 10.1021/acs.jmedchem.0c01342 | Protein cereblon/NTRK1 | 1 |
| 33058680 | 10.1021/acs.jmedchem.0c01342 | KM12 | 1 |
Data from ChEMBL 36 via Core Engine