Compound Detail
CHEMBL4066401
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Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](NCC(=O)O)CC1
Basic Information
| ChEMBL ID | CHEMBL4066401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPOHPTDDNIQADZ-WGSAOQKQSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
4.63
ALogP
7
HBA
3
HBD
115.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase HCK CHEMBL3234 | IC50 | 8.43 | 8.3967 | 3.7 | 3 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase HCK | IC50 | = | 3.7 | nM | 8.43 | Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 min... | 29037944 |
| Tyrosine-protein kinase HCK | IC50 | = | 4.169 | nM | 8.38 | Inhibition of HCK (unknown origin) | 28662963 |
| Tyrosine-protein kinase HCK | IC50 | = | 4.2 | nM | 8.38 | Inhibition of HCK (unknown origin) | 28662963 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of recombinant human C-terminal FLT3 ITD mutant (571 to 993 residues)... | 29037944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28662963 | 10.1016/j.bmc.2017.05.053 | Tyrosine-protein kinase HCK | 2 |
| 29037944 | 10.1016/j.bmcl.2017.10.012 | Tyrosine-protein kinase HCK | 1 |
| 29037944 | 10.1016/j.bmcl.2017.10.012 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 29037944 | 10.1016/j.bmcl.2017.10.012 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine