Compound Detail
CHEMBL2205662
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Cc1ccc(N(CCn2nnc3c(C(N)=O)ncn3c2=O)CCn2nnc3c(C(N)=O)ncn3c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL2205662 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRFTZNAYQBILPX-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
6
PK Parameters
18
Publications
0
Known Names
Molecular Properties
519.5
MW (Da)
-2.40
ALogP
15
HBA
2
HBD
219.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.36 | 5.285 | 4400.0 | 2 |
| U-251 CHEMBL615022 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| U-118-MG CHEMBL1075602 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| T98G CHEMBL614775 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 260.0 | nM | Mus musculus |
| T1/2 | 48.5 | hr | - |
| T1/2 | 1.33 | hr | - |
| T1/2 | 0.43 | hr | - |
| T1/2 | 0.2333 | hr | Mus musculus |
| Tmax | 0.1667 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 1000.0 | nM | 6.0 | Chemosensitization of human A2780 cells after 5 days by MTT assay | 23895620 |
| HCT-116 | IC50 | = | 4400.0 | nM | 5.36 | Chemosensitization of p53-deficient human HCT116 cells after 5 days by MTT assay | 23895620 |
| U-251 | IC50 | = | 5200.0 | nM | 5.28 | Antiproliferative activity against human U251 cells after 5 days by CyQuantGR dy... | 30583248 |
| HCT-116 | IC50 | = | 6200.0 | nM | 5.21 | Chemosensitization of human HCT116 cells expressing p53 after 5 days by MTT assa... | 23895620 |
| U-118-MG | IC50 | = | 10000.0 | nM | 5.0 | Antiproliferative activity against human U118MG cells after 5 days by CyQuantGR ... | 30583248 |
| T98G | IC50 | = | 11300.0 | nM | 4.95 | Antiproliferative activity against human T98G cells after 5 days by CyQuantGR dy... | 30583248 |
| U-87 MG | IC50 | = | 14000.0 | nM | 4.85 | Antiproliferative activity against human U87MG cells after 5 days by CyQuantGR d... | 30583248 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900418 | 10.1021/ml300132t | No relevant target | 6 |
| 30583248 | 10.1016/j.ejmech.2018.12.033 | ADMET | 3 |
| 24900418 | 10.1021/ml300132t | A2780 | 3 |
| 23895620 | 10.1021/jm401121k | HCT-116 | 3 |
| 23895620 | 10.1021/jm401121k | A2780 | 3 |
| 24900418 | 10.1021/ml300132t | NON-PROTEIN TARGET | 2 |
| 24900418 | 10.1021/ml300132t | Nucleic Acid | 2 |
| 23895620 | 10.1021/jm401121k | Unchecked | 2 |
| 30583248 | 10.1016/j.ejmech.2018.12.033 | U-251 | 1 |
| 24900418 | 10.1021/ml300132t | U-251 | 1 |
| 30583248 | 10.1016/j.ejmech.2018.12.033 | U-87 MG | 1 |
| 30583248 | 10.1016/j.ejmech.2018.12.033 | T98G | 1 |
| 30583248 | 10.1016/j.ejmech.2018.12.033 | U-118-MG | 1 |
| 24900418 | 10.1021/ml300132t | HT-29 | 1 |
| 24900418 | 10.1021/ml300132t | DLD-1 | 1 |
| 24900418 | 10.1021/ml300132t | HCT-116 | 1 |
| 24900418 | 10.1021/ml300132t | PANC-1 | 1 |
| 24900418 | 10.1021/ml300132t | A549 | 1 |
Data from ChEMBL 36 via Core Engine