Compound Detail
CHEMBL4460874
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C/C=C1/CN2[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c3n(C)c2cc(C[C@@H]3[C@@H]4C[C@H]5c6c(c7ccccc7n6C)C[C@@H]([C@@H]4CO[C@]3(C)OC)N5C)c(OC)cc12
Basic Information
| ChEMBL ID | CHEMBL4460874 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLDMZSMJFGJOJF-USEJASTJSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
690.9
MW (Da)
6.32
ALogP
8
HBA
1
HBD
64.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| KB/VJ300 CHEMBL4513128 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 70.0 | nM | 7.16 | Antiproliferative activity against human HT-29 cells assessed as reduction in ce... | 31642315 |
| Unchecked | IC50 | = | 1100.0 | nM | 5.96 | Antiproliferative activity against human KB/S cells assessed as reduction in cel... | 31642315 |
| LNCaP | IC50 | = | 3700.0 | nM | 5.43 | Antiproliferative activity against human LNCAP cells assessed as reduction in ce... | 31642315 |
| KB/VJ300 | IC50 | = | 3900.0 | nM | 5.41 | Antiproliferative activity against human vincristine-rsistant KB/VJ300 cells ass... | 31642315 |
| MDA-MB-231 | IC50 | = | 4800.0 | nM | 5.32 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 31642315 |
| MCF7 | IC50 | = | 5300.0 | nM | 5.28 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 31642315 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31642315 | 10.1021/acs.jnatprod.9b00712 | KB/VJ300 | 2 |
| 31642315 | 10.1021/acs.jnatprod.9b00712 | Unchecked | 1 |
| 31642315 | 10.1021/acs.jnatprod.9b00712 | PC-3 | 1 |
| 31642315 | 10.1021/acs.jnatprod.9b00712 | LNCaP | 1 |
| 31642315 | 10.1021/acs.jnatprod.9b00712 | MCF7 | 1 |
| 31642315 | 10.1021/acs.jnatprod.9b00712 | MDA-MB-231 | 1 |
| 31642315 | 10.1021/acs.jnatprod.9b00712 | HT-29 | 1 |
| 31642315 | 10.1021/acs.jnatprod.9b00712 | HCT-116 | 1 |
| 31642315 | 10.1021/acs.jnatprod.9b00712 | A549 | 1 |
| 31642315 | 10.1021/acs.jnatprod.9b00712 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine