Compound Detail
CHEMBL2437272
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COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)OC2
Basic Information
| ChEMBL ID | CHEMBL2437272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGOFUHNHMOROMR-VQANOXKBSA-N |
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
2.87
ALogP
6
HBA
3
HBD
122.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.72
EC50 2 meas. best 8.22
Ki 2 meas. best 6.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PBMC CHEMBL613107 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 6.88 | 6.88 | 132.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 6.76 | 6.76 | 175.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 5.86 | 5.86 | 1390.0 | 1 |
| Jurkat CHEMBL397 | EC50 | 4.67 | 4.67 | 21510.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.26 | 4.26 | 55000.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.14 | 4.14 | 72000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PBMC | EC50 | = | 6.0 | nM | 8.22 | Antiproliferative activity against human PBMC assessed as incorporation of [3H]t... | 24121309 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 132.0 | nM | 6.88 | Inhibition of IMPDH1 (unknown origin) | 24269162 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 175.0 | nM | 6.76 | Inhibition of IMPDH2 (unknown origin) | 24269162 |
| Jurkat | IC50 | = | 190.0 | nM | 6.72 | Cytotoxicity against human Jurkat cells after 48 hrs by MTT assay | 24121309 |
| PBMC | IC50 | = | 1390.0 | nM | 5.86 | Cytotoxicity against human PBMC after 72 hrs by MTT assay | 24121309 |
| Jurkat | EC50 | = | 21510.0 | nM | 4.67 | Antiproliferative activity against human Jurkat cells assessed as incorporation ... | 24121309 |
| K562 | IC50 | = | 55000.0 | nM | 4.26 | Antiproliferative activity against human K562 cells | 24269162 |
| HL-60 | IC50 | = | 72000.0 | nM | 4.14 | Antiproliferative activity against human HL60 cells | 24269162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24121309 | 10.1016/j.ejmech.2013.09.026 | PBMC | 3 |
| 24121309 | 10.1016/j.ejmech.2013.09.026 | Jurkat | 3 |
| 24121309 | 10.1016/j.ejmech.2013.09.026 | Unchecked | 1 |
| 24269162 | 10.1016/j.bmcl.2013.11.005 | PC-3 | 1 |
| 24269162 | 10.1016/j.bmcl.2013.11.005 | DU-145 | 1 |
| 24269162 | 10.1016/j.bmcl.2013.11.005 | HL-60 | 1 |
| 24269162 | 10.1016/j.bmcl.2013.11.005 | K562 | 1 |
| 24269162 | 10.1016/j.bmcl.2013.11.005 | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
| 24269162 | 10.1016/j.bmcl.2013.11.005 | Inosine-5'-monophosphate dehydrogenase 1 | 1 |
Data from ChEMBL 36 via Core Engine