Compound Detail
CHEMBL3098172
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Basic Information
| ChEMBL ID | CHEMBL3098172 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAMZMTPMBWXMIQ-RILDOFPPSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
421.4
MW (Da)
1.30
ALogP
8
HBA
3
HBD
131.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.38
Ki 2 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 7.03 | 7.03 | 94.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 5.99 | 5.99 | 1017.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 94.0 | nM | 7.03 | Inhibition of IMPDH2 (unknown origin) | 24269162 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 1017.0 | nM | 5.99 | Inhibition of IMPDH1 (unknown origin) | 24269162 |
| K562 | IC50 | = | 4200.0 | nM | 5.38 | Antiproliferative activity against human K562 cells | 24269162 |
| DU-145 | IC50 | = | 13000.0 | nM | 4.89 | Antiproliferative activity against human DU145 cells | 24269162 |
| HL-60 | IC50 | = | 18000.0 | nM | 4.75 | Antiproliferative activity against human HL60 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