Compound Detail
CHEMBL473392
ROBOTNIKININ Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(C[C@@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL473392 |
| Name | ROBOTNIKININ |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRDSZZCLAHXSAE-BQIDRLATSA-N |
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
454.9
MW (Da)
4.10
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 5.51
EC50 2 meas. best 5.4
IC50 2 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sonic hedgehog protein CHEMBL5602 | Kd | 5.51 | 5.51 | 3100.0 | 4 |
| Unchecked CHEMBL612545 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| Sonic hedgehog protein CHEMBL5387 | EC50 | 5.4 | 5.4 | 4000.0 | 2 |
| Sonic hedgehog protein CHEMBL5387 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3100.0 | nM | 5.51 | Antagonist activity at hedgehog receptor | 20708941 |
| Sonic hedgehog protein | Kd | = | 3100.0 | nM | 5.51 | Binding affinity to SHH | 19309080 |
| Sonic hedgehog protein | Kd | = | 3100.0 | nM | 5.51 | Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonan... | 19819139 |
| Sonic hedgehog protein | Kd | = | 3100.0 | nM | 5.51 | Binding affinity to N-terminal Shh by surface plasmon resonance assay | 19151731 |
| Sonic hedgehog protein | Kd | = | 3100.0 | nM | 5.51 | Binding affinity to N-terminal sonic hedgehog (unknown origin) by surface plasmo... | 30986059 |
| Sonic hedgehog protein | EC50 | = | 4000.0 | nM | 5.4 | Inhibition of SHH in mouse Shh Light2 cells after 30 hrs by GLI-responsive brigh... | 19819139 |
| Sonic hedgehog protein | EC50 | = | 4000.0 | nM | 5.4 | Inhibition of sonic hedgehog pathway in mouse NIH-3T3 cells | 21381769 |
| Sonic hedgehog protein | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of sonic hedgehog signaling in mouse Shh Light2 cells after 30 mins b... | 30986059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19151731 | 10.1038/nchembio.142 | Sonic hedgehog protein | 16 |
| 19819139 | 10.1016/j.bmcl.2009.09.089 | Sonic hedgehog protein | 6 |
| 23074541 | 10.1021/ml300172p | Sonic hedgehog protein | 2 |
| 23074541 | 10.1021/ml300172p | C3H 10T1/2 | 2 |
| 21381769 | 10.1021/jm1012374 | Sonic hedgehog protein | 2 |
| 30986059 | 10.1021/acs.jmedchem.9b00188 | Sonic hedgehog protein | 2 |
| 19309080 | 10.1021/jm801420y | Sonic hedgehog protein | 1 |
| 19819139 | 10.1016/j.bmcl.2009.09.089 | ADMET | 1 |
| 19151731 | 10.1038/nchembio.142 | ADMET | 1 |
| 19151731 | 10.1038/nchembio.142 | Protein smoothened | 1 |
| 20708941 | 10.1016/j.bmc.2010.07.038 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine