Compound Detail
CHEMBL84163
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Nc1nc(O)c2c(n1)NCC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1)S2
Basic Information
| ChEMBL ID | CHEMBL84163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHKAOUMVRGSKLS-AXDSSHIGSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
1.39
ALogP
10
HBA
6
HBD
187.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.54
Kd 1 meas.
Ki 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| L1210 CHEMBL386 | IC50 | 8.4 | 7.125 | 4.0 | 2 |
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972 | Ki | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 2.9 | nM | 8.54 | Tested for cell growth inhibition against CCRF-CEM a human lymphoblastic leukemi... | 9258357 |
| L1210 | IC50 | = | 4.0 | nM | 8.4 | Tested for cell growth inhibition against L1210 murine leukemia. | 9258357 |
| Trifunctional purine biosynthetic protein adenosine-3 | Ki | = | 28.0 | nM | 7.55 | Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART)... | 9258357 |
| L1210 | IC50 | = | 1400.0 | nM | 5.85 | Tested for cell growth inhibition against L1210/CI920 cell line. | 9258357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9258357 | 10.1021/jm9607459 | L1210 | 3 |
| 9258357 | 10.1021/jm9607459 | Trifunctional purine biosynthetic protein adenosine-3 | 1 |
| 9258357 | 10.1021/jm9607459 | CCRF-CEM | 1 |
| 9258357 | 10.1021/jm9607459 | Folylpolyglutamate synthase, mitochondrial | 1 |
| 9258357 | 10.1021/jm9607459 | Folate receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine