Compound Detail
CHEMBL3734923
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CC[C@]1(O)C[C@@H]2C[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)c3[nH]c4ccccc4c3CC[N@+](CC(=O)/C=C/c3ccc(Cl)cc3)(C2)C1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL3734923 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASUCNOXFZPIPAQ-CVCHTDHCSA-M |
| Parent Compound | CHEMBL3736537 |
| Active Moiety | CHEMBL3736537 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
990.6
MW (Da)
6.44
ALogP
12
HBA
3
HBD
167.9
PSA (Ų)
0.05
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.22
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 60.0 | nM | 7.22 | Cytotoxicity against human KB cells after 72 hrs by SRB assay | 26522953 |
| Lu1 | IC50 | = | 4250.0 | nM | 5.37 | Cytotoxicity against human Lu1 cells after 72 hrs by SRB assay | 26522953 |
| MCF7 | IC50 | = | 4890.0 | nM | 5.31 | Cytotoxicity against human MCF7 cells after 72 hrs by SRB assay | 26522953 |
| HepG2 | IC50 | = | 7770.0 | nM | 5.11 | Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay | 26522953 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26522953 | 10.1016/j.bmcl.2015.10.040 | KB | 1 |
| 26522953 | 10.1016/j.bmcl.2015.10.040 | Lu1 | 1 |
| 26522953 | 10.1016/j.bmcl.2015.10.040 | HepG2 | 1 |
| 26522953 | 10.1016/j.bmcl.2015.10.040 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine