Compound Detail
CHEMBL132431
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CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL132431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNZUKUJONMYGIN-UHFFFAOYSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
504.5
MW (Da)
1.42
ALogP
10
HBA
5
HBD
210.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.48
Ki 2 meas. best 5.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| L1210 CHEMBL386 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| CCRF S-180 CHEMBL614027 | IC50 | 8.03 | 8.03 | 9.3 | 1 |
| Nuclear receptor coactivator 3 CHEMBL1615382 | IC50 | 7.73 | 7.73 | 18.6 | 1 |
| L1210 CHEMBL386 | Ki | 5.98 | 5.98 | 1040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 3.3 | nM | 8.48 | Tested for the ability to inhibit growth in vitro against HL60 | 8277497 |
| L1210 | IC50 | = | 9.0 | nM | 8.05 | Tested for the ability to inhibit growth in vitro against L1210 | 8277497 |
| CCRF S-180 | IC50 | = | 9.3 | nM | 8.03 | Tested for the ability to inhibit growth in vitro against S180 | 8277497 |
| Nuclear receptor coactivator 3 | IC50 | = | 18.61 | nM | 7.73 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivat... | - |
| L1210 | Ki | = | 1040.0 | nM | 5.98 | Tested for transport into L1210 cells measured as cell influx | 8277497 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8277497 | 10.1021/jm00078a004 | Mus musculus | 12 |
| 8277497 | 10.1021/jm00078a004 | ADMET | 4 |
| 8277497 | 10.1021/jm00078a004 | Dihydrofolate reductase | 3 |
| 8277497 | 10.1021/jm00078a004 | L1210 | 2 |
| 8277497 | 10.1021/jm00078a004 | HL-60 | 1 |
| 8277497 | 10.1021/jm00078a004 | CCRF S-180 | 1 |
| 8277497 | 10.1021/jm00078a004 | Folylpolyglutamate synthase, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine