Compound Detail
CHEMBL2036329
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Basic Information
| ChEMBL ID | CHEMBL2036329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEBARPOPRBOOME-XETSTSIRSA-N |
| Parent Compound | CHEMBL2079269 |
| Active Moiety | CHEMBL2079269 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
307.4
MW (Da)
2.74
ALogP
4
HBA
3
HBD
69.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.3 | 5.3 | 5020.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.23 | 5.23 | 5940.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.16 | 5.16 | 6920.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 5.09 | 5.09 | 8080.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.88 | 4.88 | 13200.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.01 | 4.01 | 96800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 5020.0 | nM | 5.3 | Antiproliferative activity against human Molt4/C8 cells assessed as cell surviva... | 26727215 |
| PC-3 | IC50 | = | 5940.0 | nM | 5.23 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 22551677 |
| HT-29 | IC50 | = | 6920.0 | nM | 5.16 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 22551677 |
| PANC-1 | IC50 | = | 8080.0 | nM | 5.09 | Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay | 22551677 |
| CCRF-CEM | IC50 | = | 13200.0 | nM | 4.88 | Antiproliferative activity against human CEM cells assessed as cell survival aft... | 26727215 |
| L1210 | IC50 | = | 96800.0 | nM | 4.01 | Antiproliferative activity against mouse L1210 cells assessed as cell survival a... | 26727215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28716495 | 10.1016/j.bmcl.2017.07.018 | HCT-116 | 5 |
| 28716495 | 10.1016/j.bmcl.2017.07.018 | Liver | 2 |
| 22551677 | 10.1016/j.ejmech.2012.04.005 | PC-3 | 1 |
| 22551677 | 10.1016/j.ejmech.2012.04.005 | PANC-1 | 1 |
| 22551677 | 10.1016/j.ejmech.2012.04.005 | HT-29 | 1 |
| 26727215 | 10.1021/acs.jmedchem.5b01706 | L1210 | 1 |
| 26727215 | 10.1021/acs.jmedchem.5b01706 | CCRF-CEM | 1 |
| 26727215 | 10.1021/acs.jmedchem.5b01706 | NON-PROTEIN TARGET | 1 |
| 28716495 | 10.1016/j.bmcl.2017.07.018 | Unchecked | 1 |
| 28716495 | 10.1016/j.bmcl.2017.07.018 | CCD-841CoN | 1 |
Data from ChEMBL 36 via Core Engine