Compound Detail
CHEMBL193275
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Nc1nc(N)c2c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1
Basic Information
| ChEMBL ID | CHEMBL193275 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPOKXCAAPGZJKX-HNNXBMFYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
2.00
ALogP
8
HBA
5
HBD
194.7
PSA (Ų)
0.27
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.92
IC50 3 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | EC50 | 6.92 | 6.0775 | 120.0 | 4 |
| Dihydrofolate reductase CHEMBL2902 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | EC50 | = | 120.0 | nM | 6.92 | Growth inhibitory activity against CCRF-CEM human lymphoblastic leukemia cells | 16078850 |
| CCRF-CEM | EC50 | = | 265.0 | nM | 6.58 | Growth inhibitory activity against resistant CCRF-CEM human lymphoblastic leukem... | 16078850 |
| CCRF-CEM | EC50 | = | 3150.0 | nM | 5.5 | Growth inhibitory activity against MTX resistant CCRF-CEM human lymphoblastic le... | 16078850 |
| CCRF-CEM | EC50 | = | 4850.0 | nM | 5.31 | Growth inhibitory activity against MTX resistant subline of CCRF-CEM human lymph... | 16078850 |
| Dihydrofolate reductase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of Lactobacillus casei dihydrofolate reductase at 37 degree C pH 7.4 | 16078850 |
| Dihydrofolate reductase | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of human dihydrofolate reductase at 37 degree C pH 7.4 | 16078850 |
| Dihydrofolate reductase | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of Escherichia coli dihydrofolate reductase at 37 degree C pH 7.4 | 16078850 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16078850 | 10.1021/jm058213s | CCRF-CEM | 7 |
| 16078850 | 10.1021/jm058213s | Dihydrofolate reductase | 3 |
| 16078850 | 10.1021/jm058213s | ADMET | 3 |
| 16078850 | 10.1021/jm058213s | Thymidylate synthase | 3 |
| 16078850 | 10.1021/jm058213s | HL-60 | 1 |
| 16078850 | 10.1021/jm058213s | SR | 1 |
| 16078850 | 10.1021/jm058213s | K562 | 1 |
| 16078850 | 10.1021/jm058213s | SW-620 | 1 |
| 16078850 | 10.1021/jm058213s | 786-0 | 1 |
Data from ChEMBL 36 via Core Engine