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Compound Detail

CHEMBL185005

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Cc1ccc(/N=C(\NC#N)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL185005
Phase Preclinical
Structure Type MOL
InChI Key NWAXKBVPKLNYOP-OALUTQOASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
4.30
ALogP
4
HBA
2
HBD
78.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23BrN4O2
MW 443.35
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.19

Activity Summary

Ki 1 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin receptor type 2
CHEMBL4792
 Ki 5.9 5.9 1258.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin receptor type 2 Ki = 1258.93 nM 5.9 Binding affinity towards human orexin receptor type 2 was determined using [125I... 15261275

Literature References

PubMed DOI Target Context # Activities
15261275 10.1016/j.bmcl.2004.06.032 Orexin receptor type 2 1
15261275 10.1016/j.bmcl.2004.06.032 Orexin/Hypocretin receptor type 1 1
15261275 10.1016/j.bmcl.2004.06.032 Unchecked 1

Data from ChEMBL 36 via Core Engine