Compound Detail
CHEMBL3349356
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COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2cccc3c2CCCC3)CN1C/C=C/C(N)CS.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3349356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCOSFHPYNRLIHN-NKASKKLBSA-N |
| Parent Compound | CHEMBL3349360 |
| Active Moiety | CHEMBL3349360 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
521.8
MW (Da)
2.61
ALogP
8
HBA
3
HBD
93.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3100.0 | nM | 5.51 | In vitro inhibitory activity against Geranylgeranyl transferase in the geranylge... | 10450988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10450988 | 10.1016/s0960-894x(99)00342-x | Protein farnesyltransferase | 1 |
| 10450988 | 10.1016/s0960-894x(99)00342-x | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine