Compound Detail
CHEMBL261103
CANTHARIDIMIDE Enter ChEMBL ID:
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C[C@@]12C(=O)N(c3nc4ccc(OC(F)(F)F)cc4s3)C(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
Basic Information
| ChEMBL ID | CHEMBL261103 |
| Name | CANTHARIDIMIDE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCMLAGLRLOPBAX-PRRDBKRISA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
412.4
MW (Da)
3.64
ALogP
6
HBA
0
HBD
68.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.82 | 4.82 | 15200.0 | 1 |
| CA46 CHEMBL612566 | IC50 | 4.82 | 4.82 | 15200.0 | 1 |
| SK-HEP1 CHEMBL614912 | IC50 | 4.82 | 4.82 | 15200.0 | 1 |
| Hep 3B2 CHEMBL4296437 | IC50 | 4.8 | 4.8 | 15800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 6500.0 | nM | 5.19 | Anticancer activity against human Liver cancer cell assessed as cell growth inhi... | 33454654 |
| SK-HEP1 | IC50 | = | 15200.0 | nM | 4.82 | Cytotoxicity against human SK-Hep1 cells assessed as reduction in cellular ATP l... | 18295491 |
| CA46 | IC50 | = | 15200.0 | nM | 4.82 | Cytotoxicity against human CA46 cells assessed as reduction in cellular ATP leve... | 18295491 |
| K562 | IC50 | = | 15200.0 | nM | 4.82 | Cytotoxicity against human K562 cells assessed as reduction in cellular ATP leve... | 18295491 |
| Hep 3B2 | IC50 | = | 15800.0 | nM | 4.8 | Anticancer activity against human Hep3B cells assessed as cell growth inhibition... | 33454654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18295491 | 10.1016/j.bmc.2008.02.005 | SK-HEP1 | 1 |
| 18295491 | 10.1016/j.bmc.2008.02.005 | CA46 | 1 |
| 18295491 | 10.1016/j.bmc.2008.02.005 | K562 | 1 |
| 33454654 | 10.1016/j.bmc.2021.116012 | Homo sapiens | 1 |
| 33454654 | 10.1016/j.bmc.2021.116012 | Hep 3B2 | 1 |
| 33454654 | 10.1016/j.bmc.2021.116012 | Bone marrow cell | 1 |
Data from ChEMBL 36 via Core Engine