Compound Detail
CHEMBL4646064
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OC1CCN(c2cc(-c3cccc(-c4cnc5ccc(N6CCC[C@@H]6c6cccc(F)c6)nn45)n3)ccn2)CC1
Basic Information
| ChEMBL ID | CHEMBL4646064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLGCSOKKBWHJMB-HHHXNRCGSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
5.30
ALogP
8
HBA
1
HBD
82.7
PSA (Ų)
0.33
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 9.09
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| High affinity nerve growth factor receptor CHEMBL2815 | Kd | 9.09 | 9.09 | 0.8 | 1 |
| Unchecked CHEMBL612545 | Kd | 8.27 | 8.27 | 5.4 | 1 |
| KM12 CHEMBL614709 | IC50 | 7.8 | 7.565 | 16.0 | 2 |
| BDNF/NT-3 growth factors receptor CHEMBL4898 | Kd | 7.64 | 7.64 | 22.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| High affinity nerve growth factor receptor | Kd | = | 0.81 | nM | 9.09 | Binding affinity to human partial length TRKA expressed in mammalian expression ... | 33058680 |
| Unchecked | Kd | = | 5.4 | nM | 8.27 | Binding affinity to human partial length TRKC expressed in mammalian expression ... | 33058680 |
| KM12 | IC50 | = | 16.0 | nM | 7.8 | Antiproliferative activity against human KM12 cells assessed as reduction in cel... | 33058680 |
| BDNF/NT-3 growth factors receptor | Kd | = | 22.7 | nM | 7.64 | Binding affinity to human partial length TRKB expressed in mammalian expression ... | 33058680 |
| KM12 | IC50 | = | 46.7 | nM | 7.33 | Antiproliferative activity against human KM12 cells expressing TPM3-TRKA assesse... | 32550985 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33058680 | 10.1021/acs.jmedchem.0c01342 | Unchecked | 4 |
| 32550985 | 10.1021/acsmedchemlett.0c00235 | KM12 | 1 |
| 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 | KM12 | 1 |
Data from ChEMBL 36 via Core Engine