Compound Detail
CHEMBL55273
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)COCC(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL55273 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMILUZTZBYEMRC-DLUPLFPHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
572.8
MW (Da)
6.89
ALogP
5
HBA
2
HBD
110.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 4.5 | 4.5 | 31400.0 | 1 |
| SK-MEL CHEMBL614914 | IC50 | 4.03 | 4.03 | 93000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 31400.0 | nM | 4.5 | The compound was tested in vitro for its inhibition of the classical pathway act... | 10450948 |
| SK-MEL | IC50 | = | 93000.0 | nM | 4.03 | Compound was tested for its cytotoxicity against human malignant melanoma cell l... | 10450948 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10450948 | 10.1016/s0960-894x(99)00314-5 | Homo sapiens | 1 |
| 10450948 | 10.1016/s0960-894x(99)00314-5 | SK-MEL | 1 |
| 10450948 | 10.1016/s0960-894x(99)00314-5 | Unchecked | 1 |
| 10450948 | 10.1016/s0960-894x(99)00314-5 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine