Compound Detail
CHEMBL1541441
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COC(=O)[C@@H]1[C@@H](C(=O)OC)C2(c3ccccc3-c3ccccc32)N(c2ccc(Cl)cc2)N1C#N
Basic Information
| ChEMBL ID | CHEMBL1541441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWMXMGMTHNMWGS-GOTSBHOMSA-N |
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
473.9
MW (Da)
4.11
ALogP
7
HBA
0
HBD
82.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 10 meas. best 5.65
IC50 2 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 5.65 | 5.258 | 2238.0 | 5 |
| BJ CHEMBL614358 | EC50 | 5.54 | 5.35 | 2869.0 | 3 |
| DNA damage-inducible transcript 3 protein CHEMBL2146304 | IC50 | 5.34 | 5.34 | 4530.0 | 1 |
| Protein RecA CHEMBL1741171 | EC50 | 5.27 | 5.27 | 5380.0 | 1 |
| Heat shock factor protein 1 CHEMBL5313 | EC50 | 5.08 | 5.08 | 8219.0 | 1 |
| Hexokinase HKDC1 CHEMBL1741200 | IC50 | 4.69 | 4.69 | 20400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine