Compound Detail
CHEMBL101984
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COc1cc(N/C(=N/c2cccc(C/N=C(\NC#N)Oc3ccccc3)c2)NC#N)ccc1-c1cnco1
Basic Information
| ChEMBL ID | CHEMBL101984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSKFFIRDEWEEBM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
4.53
ALogP
8
HBA
3
HBD
152.9
PSA (Ų)
0.14
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 | IC50 | = | 16.0 | nM | 7.8 | In vitro inhibition of Inosine-5'-monophosphate dehydrogenase 2. | 12270177 |
| CCRF-CEM | IC50 | = | 410.0 | nM | 6.39 | Inhibitory concentration against human T-lymphoblast CEM cell line (ATCC) by CEM... | 12270177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12270177 | 10.1016/s0960-894x(02)00600-5 | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
| 12270177 | 10.1016/s0960-894x(02)00600-5 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine