Compound Detail
CHEMBL3098164
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COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
Basic Information
| ChEMBL ID | CHEMBL3098164 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMPRQNFXEIFZOU-PNOMZVSUSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
4.03
ALogP
7
HBA
3
HBD
127.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.21
Ki 2 meas. best 6.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 6.63 | 6.63 | 233.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 6.13 | 6.13 | 733.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 233.0 | nM | 6.63 | Inhibition of IMPDH2 (unknown origin) | 24269162 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 733.0 | nM | 6.13 | Inhibition of IMPDH1 (unknown origin) | 24269162 |
| K562 | IC50 | = | 6200.0 | nM | 5.21 | Antiproliferative activity against human K562 cells | 24269162 |
| HL-60 | IC50 | = | 8300.0 | nM | 5.08 | Antiproliferative activity against human HL60 cells | 24269162 |
| DU-145 | IC50 | = | 9700.0 | nM | 5.01 | Antiproliferative activity against human DU145 cells | 24269162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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