Compound Detail
CHEMBL2036806
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CCCCNc1ncc2c(-c3ccc(N4CCNCC4)cc3)nn(C[C@H]3CC[C@H](N)CC3)c2n1
Basic Information
| ChEMBL ID | CHEMBL2036806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSZDMKRJEQNXAQ-XUTJKUGGSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
3.63
ALogP
8
HBA
3
HBD
96.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.6
Ki 1 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Mer CHEMBL5331 | IC50 | 9.6 | 9.6 | 0.2 | 1 |
| Tyrosine-protein kinase Mer CHEMBL5331 | Ki | 9.14 | 9.14 | 0.7 | 1 |
| Tyrosine-protein kinase receptor TYRO3 CHEMBL5314 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Tyrosine-protein kinase receptor UFO CHEMBL4895 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Mer | IC50 | = | 0.25 | nM | 9.6 | Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLP... | 22662287 |
| Tyrosine-protein kinase Mer | Ki | = | 0.73 | nM | 9.14 | Inhibition of Mer using EFPIYDFLPAKKK-CONH2 as substrate by Michaelis-Menten equ... | 22662287 |
| Tyrosine-protein kinase receptor TYRO3 | IC50 | = | 2.9 | nM | 8.54 | Inhibition of Tyro3 using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by mic... | 22662287 |
| Tyrosine-protein kinase receptor UFO | IC50 | = | 4.0 | nM | 8.4 | Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfl... | 22662287 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22662287 | 10.1021/ml200239k | Tyrosine-protein kinase Mer | 2 |
| 22662287 | 10.1021/ml200239k | Tyrosine-protein kinase receptor UFO | 1 |
| 22662287 | 10.1021/ml200239k | Tyrosine-protein kinase receptor TYRO3 | 1 |
Data from ChEMBL 36 via Core Engine