Compound Detail
CHEMBL3735179
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CCC1=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)(C1)C2.[Br-]
Basic Information
| ChEMBL ID | CHEMBL3735179 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULPPRHLUUAPAEQ-INPSTWSGSA-M |
| Parent Compound | CHEMBL3736531 |
| Active Moiety | CHEMBL3736531 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
972.6
MW (Da)
7.25
ALogP
11
HBA
2
HBD
147.7
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 6.55
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 280.0 | nM | 6.55 | Cytotoxicity against human KB cells after 72 hrs by SRB assay | 26522953 |
| Lu1 | IC50 | = | 1310.0 | nM | 5.88 | Cytotoxicity against human Lu1 cells after 72 hrs by SRB assay | 26522953 |
| HepG2 | IC50 | = | 1750.0 | nM | 5.76 | Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay | 26522953 |
| MCF7 | IC50 | = | 1830.0 | nM | 5.74 | Cytotoxicity against human MCF7 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