Compound Detail
CHEMBL2335902
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@H](NC(=O)[C@H]1CCCN1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL2335902 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNTPCWOWTJRXIO-MZNJEOGPSA-N |
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
4.36
ALogP
6
HBA
3
HBD
91.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.13 | 6.785 | 74.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 53.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 74.0 | nM | 7.13 | Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells... | 23398453 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 214.0 | nM | 6.67 | Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expresse... | 23398453 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 214.0 | nM | 6.67 | Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as su... | 30108894 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 213.8 | nM | 6.67 | Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as su... | 30108894 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108894 | 10.1039/C7MD00229G | Serine/threonine-protein kinase B-raf | 3 |
| 23398453 | 10.1021/jm301658d | Serine/threonine-protein kinase B-raf | 2 |
| 23398453 | 10.1021/jm301658d | Liver microsomes | 1 |
| 23398453 | 10.1021/jm301658d | Hepatocyte | 1 |
| 23398453 | 10.1021/jm301658d | Plasma | 1 |
| 23398453 | 10.1021/jm301658d | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine