Compound Detail
CHEMBL52921
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N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)NC(=O)[C@@H](Cc1cccs1)NCc1cncn1C2
Basic Information
| ChEMBL ID | CHEMBL52921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUFXAWQITMCWMO-HHHXNRCGSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
5.46
ALogP
7
HBA
2
HBD
92.0
PSA (Ų)
0.33
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Protein farnesyltransferase CHEMBL2095197 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Geranylgeranyl transferase type I CHEMBL2095164 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.65 | mL.min-1.kg-1 | Canis lupus familiaris |
| T1/2 | 2.4 | hr | - |
| Vd | 0.26 | kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 2.1 | nM | 8.68 | In vitro inhibitory activity to reduce the human farnesyltransferase catalyzed i... | 11459639 |
| Protein farnesyltransferase | IC50 | = | 43.0 | nM | 7.37 | In vitro ability to displace radiolabeled FTI from farnesyltransferase in cultur... | 11459639 |
| Geranylgeranyl transferase type I | IC50 | = | 72.0 | nM | 7.14 | In vitro inhibitory activity to reduce the human geranylgeranyl transferase type... | 11459639 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11459639 | 10.1016/s0960-894x(01)00340-7 | Protein farnesyltransferase | 2 |
| 11459639 | 10.1016/s0960-894x(01)00340-7 | Canis familiaris | 2 |
| 11459639 | 10.1016/s0960-894x(01)00340-7 | Geranylgeranyl transferase type I | 1 |
| 11459639 | 10.1016/s0960-894x(01)00340-7 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine