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Compound Detail

CHEMBL3741721

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COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3Cl)c3ccccc3S2(=O)=O)cnc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3741721
Phase Preclinical
Structure Type MOL
InChI Key ZVQWWVVTWJLQAK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names

Molecular Properties

495.9
MW (Da)
4.37
ALogP
6
HBA
0
HBD
89.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16ClF2N3O5S
MW 495.89
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.61

Activity Summary

Ki 2 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin receptor type 2
CHEMBL4792
 Ki 8.8 8.8 1.6 1
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 7.4 7.4 39.8 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 300.0 ng.hr.mL-1 Rattus norvegicus
CL 34.0 mL.min-1.kg-1 Rattus norvegicus
F 29.0 % Rattus norvegicus
T1/2 0.3833 hr Rattus norvegicus
T1/2 1.8 hr Rattus norvegicus
Tmax 0.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin receptor type 2 Ki = 1.585 nM 8.8 Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells ... -
Orexin/Hypocretin receptor type 1 Ki = 39.81 nM 7.4 Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C5MD00027K Rattus norvegicus 6
- 10.1039/C5MD00027K ADMET 2
- 10.1039/C5MD00027K Orexin/Hypocretin receptor type 1 1
- 10.1039/C5MD00027K Orexin receptor type 2 1
- 10.1039/C5MD00027K Liver microsome 1

Data from ChEMBL 36 via Core Engine