Compound Detail
CHEMBL2036807
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N[C@H]1CC[C@H](Cn2nc(-c3ccc(N4CCNCC4)cc3)c3cnc(NCCCc4ccccc4)nc32)CC1
Basic Information
| ChEMBL ID | CHEMBL2036807 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAOUZNFWHWLTIC-YOCNBXQISA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
524.7
MW (Da)
4.47
ALogP
8
HBA
3
HBD
96.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.82
Ki 1 meas. best 9.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Mer CHEMBL5331 | IC50 | 9.82 | 9.82 | 0.1 | 1 |
| Tyrosine-protein kinase Mer CHEMBL5331 | Ki | 9.25 | 9.25 | 0.6 | 1 |
| Tyrosine-protein kinase receptor UFO CHEMBL4895 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Tyrosine-protein kinase receptor TYRO3 CHEMBL5314 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Mer | IC50 | = | 0.15 | nM | 9.82 | Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLP... | 22662287 |
| Tyrosine-protein kinase Mer | Ki | = | 0.56 | nM | 9.25 | Inhibition of Mer using EFPIYDFLPAKKK-CONH2 as substrate by Michaelis-Menten equ... | 22662287 |
| Tyrosine-protein kinase receptor UFO | IC50 | = | 1.4 | nM | 8.85 | Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfl... | 22662287 |
| Tyrosine-protein kinase receptor TYRO3 | IC50 | = | 5.9 | nM | 8.23 | Inhibition of Tyro3 using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by mic... | 22662287 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22662287 | 10.1021/ml200239k | Tyrosine-protein kinase Mer | 2 |
| 22662287 | 10.1021/ml200239k | Proto-oncogene tyrosine-protein kinase receptor Ret | 2 |
| 22662287 | 10.1021/ml200239k | Tyrosine-protein kinase receptor UFO | 1 |
| 22662287 | 10.1021/ml200239k | Tyrosine-protein kinase receptor TYRO3 | 1 |
| 22662287 | 10.1021/ml200239k | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 22662287 | 10.1021/ml200239k | MAP kinase-activated protein kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine