Compound Detail
CHEMBL4868544
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C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)CN1CCN(C(=O)c3ccc4ccccc4n3)CC1)=C/CC[C@@]1(C)O[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4868544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJIBDNLVVXLDKH-LZOGIOGRSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
3.32
ALogP
7
HBA
0
HBD
92.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW480 CHEMBL612544 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.32 | 5.32 | 4830.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.28 | 5.28 | 5270.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.11 | 5.11 | 7750.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.08 | 5.08 | 8370.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 4.89 | 4.89 | 12960.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.83 | 4.83 | 14820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW480 | IC50 | = | 3300.0 | nM | 5.48 | Cytotoxicity against human SW480 cells assessed as reduction in cell viability i... | 34847663 |
| HT-29 | IC50 | = | 4830.0 | nM | 5.32 | Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... | 34847663 |
| HCT-116 | IC50 | = | 5270.0 | nM | 5.28 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 34847663 |
| HepG2 | IC50 | = | 7750.0 | nM | 5.11 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... | 34847663 |
| MDA-MB-231 | IC50 | = | 8370.0 | nM | 5.08 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 34847663 |
| U2OS | IC50 | = | 12960.0 | nM | 4.89 | Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... | 34847663 |
| A549 | IC50 | = | 14820.0 | nM | 4.83 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | 34847663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34847663 | 10.1021/acs.jmedchem.1c01380 | HT-29 | 1 |
| 34847663 | 10.1021/acs.jmedchem.1c01380 | SW480 | 1 |
| 34847663 | 10.1021/acs.jmedchem.1c01380 | HCT-116 | 1 |
| 34847663 | 10.1021/acs.jmedchem.1c01380 | A549 | 1 |
| 34847663 | 10.1021/acs.jmedchem.1c01380 | U2OS | 1 |
| 34847663 | 10.1021/acs.jmedchem.1c01380 | HepG2 | 1 |
| 34847663 | 10.1021/acs.jmedchem.1c01380 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine