Compound Detail
CHEMBL4277119
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C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(-c3ccccc3)nn1)=C\CC[C@@]1(C)O[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4277119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIHUEMNHVRWWIR-RAKOKPLXSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
3.70
ALogP
6
HBA
0
HBD
69.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.12
EC50 1 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bel-7402 CHEMBL614279 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.9 | 5.9 | 1270.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.89 | 5.89 | 1290.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.78 | 5.78 | 1650.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.72 | 5.72 | 1900.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 5.45 | 5.45 | 3580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bel-7402 | IC50 | = | 750.0 | nM | 6.12 | Antiproliferative activity against human Bel7402 cells after 72 hrs by MTT assay | 30006167 |
| U-87 MG | IC50 | = | 1270.0 | nM | 5.9 | Antiproliferative activity against human U87 cells after 72 hrs by MTT assay | 30006167 |
| HCT-116 | IC50 | = | 1290.0 | nM | 5.89 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 30006167 |
| A549 | IC50 | = | 1650.0 | nM | 5.78 | Antiproliferative activity against human A549 cells after 72 hrs by MTT assay | 30006167 |
| Unchecked | EC50 | = | 1900.0 | nM | 5.72 | Antileukemic activity against human M9-ENL1 cells assessed as reduction in cell ... | 30121494 |
| PANC-1 | IC50 | = | 3580.0 | nM | 5.45 | Antiproliferative activity against human PANC1 cells after 72 hrs by MTT assay | 30006167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30121494 | 10.1016/j.ejmech.2018.08.010 | MOLT-4 | 1 |
| 30121494 | 10.1016/j.ejmech.2018.08.010 | Unchecked | 1 |
| 30121494 | 10.1016/j.ejmech.2018.08.010 | NCI-H522 | 1 |
| 30121494 | 10.1016/j.ejmech.2018.08.010 | NCI-H460 | 1 |
| 30121494 | 10.1016/j.ejmech.2018.08.010 | NCI-H322M | 1 |
| 30121494 | 10.1016/j.ejmech.2018.08.010 | NCI-H23 | 1 |
| 30121494 | 10.1016/j.ejmech.2018.08.010 | NCI-H226 | 1 |
| 30121494 | 10.1016/j.ejmech.2018.08.010 | HOP-92 | 1 |
| 30121494 | 10.1016/j.ejmech.2018.08.010 | CCRF-CEM | 1 |
| 30121494 | 10.1016/j.ejmech.2018.08.010 | HL-60(TB) | 1 |
| 30121494 | 10.1016/j.ejmech.2018.08.010 | K562 | 1 |
| 30006167 | 10.1016/j.ejmech.2018.06.058 | HCT-116 | 1 |
| 30121494 | 10.1016/j.ejmech.2018.08.010 | RPMI-8226 | 1 |
| 30121494 | 10.1016/j.ejmech.2018.08.010 | SR | 1 |
| 30121494 | 10.1016/j.ejmech.2018.08.010 | A549 | 1 |
| 30121494 | 10.1016/j.ejmech.2018.08.010 | EKVX | 1 |
| 30121494 | 10.1016/j.ejmech.2018.08.010 | HOP-62 | 1 |
| 30006167 | 10.1016/j.ejmech.2018.06.058 | U-87 MG | 1 |
| 30006167 | 10.1016/j.ejmech.2018.06.058 | A549 | 1 |
| 30006167 | 10.1016/j.ejmech.2018.06.058 | PANC-1 | 1 |
Data from ChEMBL 36 via Core Engine