Compound Detail
CHEMBL4205192
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CCNc1nnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@@](SC)(C(=O)Nc5ccc6[nH]nc(-c7ccc(F)cc7)c6c5)C4)CC3)cc2)o1
Basic Information
| ChEMBL ID | CHEMBL4205192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LREMJSFLMMSNKD-BHVANESWSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
680.8
MW (Da)
5.91
ALogP
9
HBA
3
HBD
132.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Mitogen-activated protein kinase 3 CHEMBL3385 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3335.97 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of ERK2 (unknown origin) using peptide substrate measured after 45 mi... | 30034615 |
| Mitogen-activated protein kinase 3 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of ERK1 (unknown origin) using peptide substrate measured after 45 mi... | 30034615 |
| COLO 205 | IC50 | = | 22.0 | nM | 7.66 | Antiproliferative activity against human COLO205 cells harboring BRAF V600E/D mu... | 30034615 |
| HT-29 | IC50 | = | 49.0 | nM | 7.31 | Antiproliferative activity against human HT-29 cells harboring BRAF V600E/D muta... | 30034615 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30034615 | 10.1021/acsmedchemlett.8b00220 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 30034615 | 10.1021/acsmedchemlett.8b00220 | Mitogen-activated protein kinase 3 | 1 |
| 30034615 | 10.1021/acsmedchemlett.8b00220 | Mitogen-activated protein kinase 1 | 1 |
| 30034615 | 10.1021/acsmedchemlett.8b00220 | HT-29 | 1 |
| 30034615 | 10.1021/acsmedchemlett.8b00220 | COLO 205 | 1 |
| 30034615 | 10.1021/acsmedchemlett.8b00220 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine