Compound Detail
CHEMBL4454354
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6NC(=O)C(Cl)Cl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4454354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKZCSSOXYRKYHB-ITZJMVOSSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
860.9
MW (Da)
4.45
ALogP
11
HBA
7
HBD
204.5
PSA (Ų)
0.10
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| Breast cancer cell line CHEMBL614788 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| 4T1 CHEMBL612589 | IC50 | 5.88 | 5.88 | 1310.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 5.42 | 5.42 | 3780.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.41 | 5.41 | 3870.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.42 | 4.42 | 38200.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 4.28 | 4.28 | 53140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 430.0 | nM | 6.37 | Anticancer activity against human MCF7 cells overexpressing PDK assessed as redu... | 31509699 |
| Breast cancer cell line | IC50 | = | 430.0 | nM | 6.37 | Antiproliferative activity against human Breast cancer cell line assessed as inh... | 37688544 |
| 4T1 | IC50 | = | 1310.0 | nM | 5.88 | Anticancer activity against mouse 4T1 cells expressing PDK assessed as reduction... | 31509699 |
| A-375 | IC50 | = | 3780.0 | nM | 5.42 | Anticancer activity against human A375 cells expressing PDK assessed as reductio... | 31509699 |
| HCT-116 | IC50 | = | 3870.0 | nM | 5.41 | Anticancer activity against human HCT116 cells expressing PDK assessed as reduct... | 31509699 |
| Unchecked | IC50 | = | 38200.0 | nM | 4.42 | Cytotoxicity against human HBMEC cells assessed as reduction in cell viability a... | 31509699 |
| L02 | IC50 | = | 53140.0 | nM | 4.28 | Cytotoxicity against human LO2 cells assessed as reduction in cell viability aft... | 31509699 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31509699 | 10.1021/acs.jmedchem.9b00644 | MCF7 | 27 |
| 31509699 | 10.1021/acs.jmedchem.9b00644 | 4T1 | 13 |
| 31509699 | 10.1021/acs.jmedchem.9b00644 | ADMET | 12 |
| 31509699 | 10.1021/acs.jmedchem.9b00644 | Unchecked | 11 |
| 31509699 | 10.1021/acs.jmedchem.9b00644 | Mus musculus | 7 |
| 31509699 | 10.1021/acs.jmedchem.9b00644 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial | 3 |
| 31509699 | 10.1021/acs.jmedchem.9b00644 | HCT-116 | 2 |
| 31509699 | 10.1021/acs.jmedchem.9b00644 | A-375 | 2 |
| 31509699 | 10.1021/acs.jmedchem.9b00644 | L02 | 2 |
| 31509699 | 10.1021/acs.jmedchem.9b00644 | No relevant target | 1 |
| 37688544 | 10.1021/acs.jmedchem.3c01197 | Breast cancer cell line | 1 |
Data from ChEMBL 36 via Core Engine