Compound Detail
CHEMBL601202
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Cn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
Basic Information
| ChEMBL ID | CHEMBL601202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZFYPECRJZGSGJ-IZZNHLLZSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
522.0
MW (Da)
4.70
ALogP
7
HBA
1
HBD
83.7
PSA (Ų)
0.54
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.42 | 9.42 | 0.4 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| NIH-H CHEMBL615000 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1341.67 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1341.67 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 0.3 | nM | 9.52 | Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [... | 24462667 |
| Unchecked | IC50 | = | 0.38 | nM | 9.42 | Inhibition of farnesyl protein transferase assessed as transfer of [3H]farnesyl ... | 20056542 |
| NIH3T3 | IC50 | = | 0.5 | nM | 9.3 | Cytotoxicity against mouse H-Ras transformed NIH/3T3 cells by soft agar colony f... | 20056542 |
| NIH-H | IC50 | = | 0.5 | nM | 9.3 | Inhibition of inhibit anchorage-independent growth of human NIH-H cells in soft ... | 24462667 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20056542 | 10.1016/j.bmcl.2009.12.013 | Unchecked | 1 |
| 20056542 | 10.1016/j.bmcl.2009.12.013 | NIH3T3 | 1 |
| 20056542 | 10.1016/j.bmcl.2009.12.013 | Rattus norvegicus | 1 |
| 20056542 | 10.1016/j.bmcl.2009.12.013 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24462667 | 10.1016/j.bmcl.2013.12.046 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24462667 | 10.1016/j.bmcl.2013.12.046 | Rattus norvegicus | 1 |
| 24462667 | 10.1016/j.bmcl.2013.12.046 | NIH-H | 1 |
| 24462667 | 10.1016/j.bmcl.2013.12.046 | Protein farnesyltransferase | 1 |
Data from ChEMBL 36 via Core Engine