Compound Detail
CHEMBL2441608
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CC[C@]1(NC(=O)N2CCC(c3ccccc3)CC2)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
Basic Information
| ChEMBL ID | CHEMBL2441608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEMSDPPPEBJQHO-WSSSWPIGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
997.2
MW (Da)
6.59
ALogP
12
HBA
3
HBD
166.2
PSA (Ų)
0.09
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| L1210 CHEMBL386 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| HCT-116/VM46 CHEMBL614575 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 3.1 | nM | 8.51 | Growth inhibition of vinblastine-sensitive human HCT116 cells after 72 hrs by ph... | 24223237 |
| L1210 | IC50 | = | 5.3 | nM | 8.28 | Growth inhibition of mouse L1210 cells after 72 hrs by phosphatase assay | 24223237 |
| HCT-116/VM46 | IC50 | = | 55.0 | nM | 7.26 | Growth inhibition of vinblastine-resistant human HCT116/VM46 cells overexpressin... | 24223237 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24223237 | 10.1021/ml400281w | HCT-116/VM46 | 1 |
| 24223237 | 10.1021/ml400281w | HCT-116 | 1 |
| 24223237 | 10.1021/ml400281w | L1210 | 1 |
Data from ChEMBL 36 via Core Engine