Compound Detail
CHEMBL2036518
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL2036518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLWWAHUDUYWZIE-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
447.4
MW (Da)
3.15
ALogP
9
HBA
0
HBD
101.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 4.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.27 | 4.27 | 54000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.01 | 4.01 | 97000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.0 | 4.0 | 100000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 44000.0 | nM | 4.36 | Cytostatic activity against human CEM/0 after 72 hrs by cell counting | 22555152 |
| MCF7 | IC50 | = | 54000.0 | nM | 4.27 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 22555152 |
| HepG2 | IC50 | = | 70000.0 | nM | 4.16 | Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay | 22555152 |
| MIA PaCa-2 | IC50 | = | 80000.0 | nM | 4.1 | Antiproliferative activity against human MIAPaCa2 cells after 72 hrs by MTT assa... | 22555152 |
| HeLa | IC50 | = | 97000.0 | nM | 4.01 | Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay | 22555152 |
| Unchecked | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of IMPDH in human CEM cells assessed as formation of [2,8-3H]hypoxant... | 22555152 |
| Unchecked | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of IMPDH in mouse L1210 cells assessed as formation of [2,8-3H]hypoxa... | 22555152 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22555152 | 10.1016/j.bmc.2012.01.054 | Unchecked | 5 |
| 22555152 | 10.1016/j.bmc.2012.01.054 | Hepatitis C virus | 2 |
| 22555152 | 10.1016/j.bmc.2012.01.054 | CCRF-CEM | 1 |
| 22555152 | 10.1016/j.bmc.2012.01.054 | ADMET | 1 |
| 22555152 | 10.1016/j.bmc.2012.01.054 | WI-38 | 1 |
| 22555152 | 10.1016/j.bmc.2012.01.054 | MIA PaCa-2 | 1 |
| 22555152 | 10.1016/j.bmc.2012.01.054 | SW-620 | 1 |
| 22555152 | 10.1016/j.bmc.2012.01.054 | HepG2 | 1 |
| 22555152 | 10.1016/j.bmc.2012.01.054 | MCF7 | 1 |
| 22555152 | 10.1016/j.bmc.2012.01.054 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine