Compound Detail
CHEMBL3901590
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O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1
Basic Information
| ChEMBL ID | CHEMBL3901590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGFFVZQXSRKHBM-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
478.4
MW (Da)
5.30
ALogP
5
HBA
2
HBD
89.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.85 | 8.85 | 1.4 | 2 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.14 | 8.14 | 7.2 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 1.4 | nM | 8.85 | Raf IC50 Assay: Compounds disclosed herein were tested against B-Raf (V600E) (PV... | - |
| Unchecked | IC50 | = | 1.4 | nM | 8.85 | Time-Resolved Fluorescence Energy Transfer Assay: Compounds disclosed herein wer... | - |
| Unchecked | IC50 | = | 1.4 | nM | 8.85 | Raf IC50 Assay Protocol: Compounds disclosed herein were tested against B-Raf (V... | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 7.2 | nM | 8.14 | Raf IC50 Assay: Compounds disclosed herein were tested against B-Raf (V600E) (PV... | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 7.2 | nM | 8.14 | Time-Resolved Fluorescence Energy Transfer Assay: Compounds disclosed herein wer... | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 7.2 | nM | 8.14 | Raf IC50 Assay Protocol: Compounds disclosed herein were tested against B-Raf (V... | - |
Data from ChEMBL 36 via Core Engine