Compound Detail
CHEMBL5200275
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C=CC(=O)Nc1cccc(N2C(=O)OC(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
Basic Information
| ChEMBL ID | CHEMBL5200275 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRPVSNDNVFALQU-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
4.45
ALogP
9
HBA
2
HBD
112.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.15 | 8.15 | 7.0 | 2 |
| TMD8 CHEMBL4296503 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.32 | 7.32 | 47.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 7.0 | nM | 8.15 | Inhibition of BTK (unknown origin) using Poly(Glu4,Tyr1) as substrate in presenc... | 33740548 |
| Tyrosine-protein kinase BTK | IC50 | = | 7.0 | nM | 8.15 | Inhibition of BTK (unknown origin) by ELISA | 34479103 |
| TMD8 | IC50 | = | 28.0 | nM | 7.55 | Antiproliferative activity against human TMD8 cells assessed as reduction in cel... | 33740548 |
| Epidermal growth factor receptor | IC50 | = | 47.4 | nM | 7.32 | Inhibition EGFR (unknown origin) expressed in baculovirus expression system by E... | 33740548 |
| Epidermal growth factor receptor | IC50 | = | 47.4 | nM | 7.32 | Inhibition of wildtype EGFR (unknown origin) by ELISA | 34479103 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33740548 | 10.1016/j.ejmech.2021.113329 | Tyrosine-protein kinase BTK | 1 |
| 33740548 | 10.1016/j.ejmech.2021.113329 | Epidermal growth factor receptor | 1 |
| 33740548 | 10.1016/j.ejmech.2021.113329 | TMD8 | 1 |
| 34479103 | 10.1016/j.bmc.2021.116358 | Tyrosine-protein kinase BTK | 1 |
| 34479103 | 10.1016/j.bmc.2021.116358 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine