Compound Detail
CHEMBL5287421
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O=C(Nc1ccc(Oc2ccnc3[nH]c(-c4ccsc4)nc23)cc1)c1cccn(-c2ccc(F)cc2)c1=O
Basic Information
| ChEMBL ID | CHEMBL5287421 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COLIQJPMIHFWGK-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
523.5
MW (Da)
6.02
ALogP
7
HBA
2
HBD
101.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 7.97 | 7.97 | 10.7 | 1 |
| BaF3 CHEMBL614524 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| MKN-45 CHEMBL614354 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| SNU-5 CHEMBL614934 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6277.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 4137.14 | nM | Mus musculus |
| F | 28.3 | % | Mus musculus |
| T1/2 | 2.07 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte growth factor receptor | IC50 | = | 10.7 | nM | 7.97 | Inhibition of c-Met (unknown origin) using poly(Glu-Tyr) at 4:1 ratio as substra... | 29157685 |
| BaF3 | IC50 | = | 590.0 | nM | 6.23 | Antiproliferative activity against mouse BaF3 cells expressing TRP/Met protein a... | 29157685 |
| NIH3T3 | IC50 | = | 1600.0 | nM | 5.8 | Antiproliferative activity against mouse NIH3T3 cells expressing TRP/Met protein... | 29157685 |
| MKN-45 | IC50 | = | 4300.0 | nM | 5.37 | Antiproliferative activity against human MKN-45 cells assessed as reduction in c... | 29157685 |
| SNU-5 | IC50 | = | 5300.0 | nM | 5.28 | Antiproliferative activity against human SNU-5 cells assessed as reduction in ce... | 29157685 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29157685 | 10.1016/j.ejmech.2017.08.044 | ADMET | 4 |
| 29157685 | 10.1016/j.ejmech.2017.08.044 | NIH3T3 | 2 |
| 29157685 | 10.1016/j.ejmech.2017.08.044 | Hepatocyte growth factor receptor | 1 |
| 29157685 | 10.1016/j.ejmech.2017.08.044 | MKN-45 | 1 |
| 29157685 | 10.1016/j.ejmech.2017.08.044 | SNU-5 | 1 |
| 29157685 | 10.1016/j.ejmech.2017.08.044 | BaF3 | 1 |
Data from ChEMBL 36 via Core Engine