Compound Detail
CHEMBL3740447
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O=C(NC(=O)c1ccc(OCc2ccc(F)cc2)cc1)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL3740447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGYLIVTWLRUJTC-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
514.9
MW (Da)
6.56
ALogP
4
HBA
3
HBD
96.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sonic hedgehog protein CHEMBL5387 | IC50 | 7.5 | 7.405 | 32.0 | 2 |
| Protein smoothened CHEMBL5971 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.21 | 6.0467 | 61.0 | 3 |
| HT-29 CHEMBL384 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sonic hedgehog protein | IC50 | = | 32.0 | nM | 7.5 | Inhibition of hedgehog signalling in mouse NIH3T3-Gli-luc cells after 48 hrs by ... | - |
| Protein smoothened | IC50 | = | 42.0 | nM | 7.38 | Displacement of boron-dipyrromethene-cyclopamine from human smoothened receptor ... | - |
| Sonic hedgehog protein | IC50 | = | 49.0 | nM | 7.31 | Inhibition of hedgehog signalling in mouse C3H10T1/2 cells assessed as reduction... | - |
| NON-PROTEIN TARGET | IC50 | = | 61.0 | nM | 7.21 | Antiproliferative activity against human MGC803 cells assessed as cell growth in... | - |
| NON-PROTEIN TARGET | IC50 | = | 350.0 | nM | 6.46 | Antiproliferative activity against human MNK45 cells assessed as cell growth inh... | - |
| HT-29 | IC50 | = | 730.0 | nM | 6.14 | Antiproliferative activity against human HT-29 cells assessed as cell growth inh... | - |
| NON-PROTEIN TARGET | IC50 | = | 33580.0 | nM | 4.47 | Antiproliferative activity against human SW620 cells assessed as cell growth inh... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C5MD00092K | NON-PROTEIN TARGET | 3 |
| - | 10.1039/C5MD00092K | Sonic hedgehog protein | 2 |
| - | 10.1039/C5MD00092K | Protein smoothened | 1 |
| - | 10.1039/C5MD00092K | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine