Compound Detail
CHEMBL4202997
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Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N[C@H]2CCOC2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL4202997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDQTYFYNHJDRBD-SKPFHBQLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
4.86
ALogP
8
HBA
2
HBD
104.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Tyrosine-protein kinase HCK CHEMBL3234 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of recombinant human C-terminal FLT3 ITD mutant (571 to 993 residues)... | 29037944 |
| Tyrosine-protein kinase HCK | IC50 | = | 28.0 | nM | 7.55 | Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 min... | 29037944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine