Compound Detail
CHEMBL4207383
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CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ncccn4)s3)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL4207383 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAXPTRBBTQPICQ-XIFFEERXSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
654.8
MW (Da)
5.34
ALogP
9
HBA
2
HBD
120.0
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Mitogen-activated protein kinase 3 CHEMBL3385 | IC50 | 6.68 | 6.68 | 207.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.26 | 6.26 | 543.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of ERK2 (unknown origin) using peptide substrate measured after 45 mi... | 30034615 |
| Mitogen-activated protein kinase 3 | IC50 | = | 207.0 | nM | 6.68 | Inhibition of ERK1 (unknown origin) using peptide substrate measured after 45 mi... | 30034615 |
| HT-29 | IC50 | = | 543.0 | nM | 6.26 | 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