Compound Detail
CHEMBL3263995
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Basic Information
| ChEMBL ID | CHEMBL3263995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMROFNUQQNWVMM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
2.02
ALogP
7
HBA
2
HBD
130.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 140197.86 | ng.hr.mL-1 | Mus musculus |
| CL | 7.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 70.0 | nM | 7.16 | Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphory... | 24900832 |
| HT-29 | IC50 | = | 73.0 | nM | 7.14 | Inhibition of human HT-29 cell growth | 24900832 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of constitutively active MEK1 S218E,S222E mutant (unknown origin) ass... | 24900832 |
| HCT-116 | IC50 | = | 270.0 | nM | 6.57 | Inhibition of human HCT116 cell growth after 96 hrs by counting kit-8 analysis | 24900832 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900832 | 10.1021/ml400379x | HCT-116 | 1 |
| 24900832 | 10.1021/ml400379x | RAF proto-oncogene serine/threonine-protein kinase | 1 |
| 24900832 | 10.1021/ml400379x | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 24900832 | 10.1021/ml400379x | HT-29 | 1 |
| 24900832 | 10.1021/ml400379x | ADMET | 1 |
| 24900832 | 10.1021/ml400379x | Liver microsome | 1 |
| 24900832 | 10.1021/ml400379x | No relevant target | 1 |
| 24900832 | 10.1021/ml400379x | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine