Compound Detail
CHEMBL39750
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Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C2
Basic Information
| ChEMBL ID | CHEMBL39750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQZVRAWIARJOCJ-SBNLOKMTSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
444.4
MW (Da)
0.51
ALogP
9
HBA
7
HBD
199.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 8.22 | 8.11 | 6.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 6.0 | nM | 8.22 | Compound was tested for its antitumor activity against human lymphoblastic leuke... | 2738886 |
| CCRF-CEM | IC50 | = | 10.0 | nM | 8.0 | Compound was tested for its antitumor activity against human lymphoblastic leuke... | 2738886 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2738886 | 10.1021/jm00127a019 | Unchecked | 19 |
| 2738886 | 10.1021/jm00127a019 | 6C3HED | 10 |
| 2738886 | 10.1021/jm00127a019 | ADMET | 9 |
| 2738886 | 10.1021/jm00127a019 | Folylpolyglutamate synthase, mitochondrial | 3 |
| 2738886 | 10.1021/jm00127a019 | CCRF-CEM | 2 |
Data from ChEMBL 36 via Core Engine