Compound Detail
CHEMBL4215228
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CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL4215228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRHUCFAJTNKMCG-DHUJRADRSA-N |
4
Targets
5
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
650.8
MW (Da)
4.92
ALogP
8
HBA
2
HBD
110.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 8.25 | 8.25 | 5.6 | 2 |
| Mitogen-activated protein kinase 3 CHEMBL3385 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2342.81 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2379.9 | 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 | = | 5.6 | nM | 8.25 | Inhibition of ERK2 (unknown origin) using peptide substrate measured after 45 mi... | 30034615 |
| Mitogen-activated protein kinase 1 | IC50 | = | 5.6 | nM | 8.25 | Inhibition of ERK2 (unknown origin) | 29748051 |
| Mitogen-activated protein kinase 3 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of ERK1 (unknown origin) using peptide substrate measured after 45 mi... | 30034615 |
| COLO 205 | IC50 | = | 47.0 | nM | 7.33 | Antiproliferative activity against human COLO205 cells harboring BRAF V600E/D mu... | 30034615 |
| HT-29 | IC50 | = | 87.0 | nM | 7.06 | 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 |
| 29748051 | 10.1016/j.bmcl.2018.04.063 | Rattus norvegicus | 1 |
| 29748051 | 10.1016/j.bmcl.2018.04.063 | Mitogen-activated protein kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine