Compound Detail
CHEMBL3126413
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CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)[C@@H](C)C[C@@H](NC(=O)c2ccccc2)CC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1)=C\CN(C)C
Basic Information
| ChEMBL ID | CHEMBL3126413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCHZRTOPHAACMW-YXUXXRGZSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
659.9
MW (Da)
7.13
ALogP
8
HBA
1
HBD
97.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HaCaT CHEMBL614392 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| RKO CHEMBL614879 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.94 | 7.94 | 11.6 | 1 |
| ADMET CHEMBL612558 | IC50 | 7.89 | 7.89 | 12.8 | 1 |
| Jurkat CHEMBL397 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| HeLa CHEMBL399 | IC50 | 7.79 | 7.79 | 16.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HaCaT | IC50 | = | 3.4 | nM | 8.47 | Antiproliferative activity against human HaCaT cells assessed as DNA synthesis l... | 24359706 |
| RKO | IC50 | = | 4.2 | nM | 8.38 | Antiproliferative activity against human RKO cells assessed as DNA synthesis lev... | 24359706 |
| NON-PROTEIN TARGET | IC50 | = | 11.6 | nM | 7.94 | Antiproliferative activity against human Jurkat T cells assessed as DNA synthesi... | 24359706 |
| ADMET | IC50 | = | 12.8 | nM | 7.89 | Antiproliferative activity against BAEC assessed as DNA synthesis level after 24... | 24359706 |
| Jurkat | IC50 | = | 15.0 | nM | 7.82 | Immunosuppressive activity in human Jurkat T cells assessed as inhibition of IL-... | 24359706 |
| HeLa | IC50 | = | 16.1 | nM | 7.79 | Antiproliferative activity against human HeLa cells assessed as DNA synthesis le... | 24359706 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24359706 | 10.1016/j.bmc.2013.11.046 | Jurkat | 1 |
| 24359706 | 10.1016/j.bmc.2013.11.046 | ADMET | 1 |
| 24359706 | 10.1016/j.bmc.2013.11.046 | NON-PROTEIN TARGET | 1 |
| 24359706 | 10.1016/j.bmc.2013.11.046 | HaCaT | 1 |
| 24359706 | 10.1016/j.bmc.2013.11.046 | RKO | 1 |
| 24359706 | 10.1016/j.bmc.2013.11.046 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine