Compound Detail
CHEMBL438664
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CCc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)nc(N)c12
Basic Information
| ChEMBL ID | CHEMBL438664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXZRTAHHFWSMGX-LBPRGKRZSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
1.88
ALogP
8
HBA
6
HBD
197.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.17
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| CCRF-CEM CHEMBL382 | EC50 | 7.17 | 6.07 | 68.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.0 | nM | 8.7 | Inhibition of Escherichia coli DHFR | 17552508 |
| Dihydrofolate reductase | IC50 | = | 66.0 | nM | 7.18 | Inhibition of human DHFR | 17552508 |
| CCRF-CEM | EC50 | = | 68.0 | nM | 7.17 | Growth inhibition of human CCRF-CEM cells | 17552508 |
| CCRF-CEM | EC50 | = | 200.0 | nM | 6.7 | Growth inhibition of of methotrexate-resistant human CCRF-CEM R30dm cells expres... | 17552508 |
| CCRF-CEM | EC50 | = | 5700.0 | nM | 5.24 | Growth inhibition of methotrexate-resistant human CCRF-CEM R1 cells overexpressi... | 17552508 |
| CCRF-CEM | EC50 | = | 6700.0 | nM | 5.17 | Growth inhibition of human CCRF-CEM R2 cells with low methotrexate uptake | 17552508 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17552508 | 10.1021/jm070165j | CCRF-CEM | 9 |
| 17552508 | 10.1021/jm070165j | Unchecked | 2 |
| 17552508 | 10.1021/jm070165j | HT-29 | 1 |
| 17552508 | 10.1021/jm070165j | MDA-MB-435 | 1 |
| 17552508 | 10.1021/jm070165j | OVCAR-8 | 1 |
| 17552508 | 10.1021/jm070165j | UACC-62 | 1 |
| 17552508 | 10.1021/jm070165j | LOX IMVI | 1 |
| 17552508 | 10.1021/jm070165j | U-251 | 1 |
| 17552508 | 10.1021/jm070165j | SF-539 | 1 |
| 17552508 | 10.1021/jm070165j | SF-295 | 1 |
| 17552508 | 10.1021/jm070165j | SF-268 | 1 |
| 17552508 | 10.1021/jm070165j | SW-620 | 1 |
| 17552508 | 10.1021/jm070165j | KM12 | 1 |
| 17552508 | 10.1021/jm070165j | HCT-116 | 1 |
| 17552508 | 10.1021/jm070165j | NCI-H460 | 1 |
| 17552508 | 10.1021/jm070165j | SR | 1 |
| 17552508 | 10.1021/jm070165j | RPMI-8226 | 1 |
| 17552508 | 10.1021/jm070165j | MOLT-4 | 1 |
| 17552508 | 10.1021/jm070165j | K562 | 1 |
| 17552508 | 10.1021/jm070165j | ACHN | 1 |
Data from ChEMBL 36 via Core Engine