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Compound Detail

CHEMBL359632

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CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Br)[C@H](c2ccccc2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL359632
Phase Preclinical
Structure Type MOL
InChI Key RBKIJGLHFFQHBE-IRXDYDNUSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

484.2
MW (Da)
5.23
ALogP
3
HBA
2
HBD
59.6
PSA (Ų)
0.63
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20Br2N2O3
MW 484.19
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.39

Activity Summary

Ki 12 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin receptor type 2
CHEMBL4792
 Ki 8.3 7.724 5.0 5
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 8.3 6.075 5.0 6
Unchecked
CHEMBL612545
 Ki 8.18 8.18 6.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin receptor type 2 Ki = 5.012 nM 8.3 Binding affinity towards human orexin receptor type 2 was determined using [125I... 15261275
Orexin/Hypocretin receptor type 1 Ki = 5.012 nM 8.3 Binding affinity to OX1 receptor 19199652
Orexin receptor type 2 Ki = 5.012 nM 8.3 Displacement of [125I]-orexin A from OX2 receptor (unknown origin) expressed in ... 26087021
Orexin receptor type 2 Ki = 5.012 nM 8.3 Antagonist activity at OX2R (unknown origin) assessed as inhibition constant 34213340
Orexin receptor type 2 Ki = 6.0 nM 8.22 Binding affinity to orexin receptor 2 (unknown origin) 23891187
Unchecked Ki = 6.607 nM 8.18 Displacement of [3H]-EMPA from human orexin 2 receptor expressed in CHO cells in... 32977721
Orexin/Hypocretin receptor type 1 Ki = 1348.96 nM 5.87 Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells... 32977721
Orexin/Hypocretin receptor type 1 Ki = 1644.0 nM 5.78 Binding affinity to orexin receptor 1 (unknown origin) 23891187
Orexin/Hypocretin receptor type 1 Ki = 3162.28 nM 5.5 Binding affinity towards human orexin receptor type 1 was determined using [125I... 15261275
Orexin receptor type 2 Ki = 3162.28 nM 5.5 Binding affinity to OX2 receptor 19199652
Orexin/Hypocretin receptor type 1 Ki = 3162.28 nM 5.5 Displacement of [125I]-orexin A from OX1 receptor (unknown origin) expressed in ... 26087021
Orexin/Hypocretin receptor type 1 Ki = 3162.28 nM 5.5 Antagonist activity at OX1R (unknown origin) assessed as inhibition constant 34213340

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
15261275 10.1016/j.bmcl.2004.06.032 Orexin receptor type 2 2
23891187 10.1016/j.bmcl.2013.06.057 Orexin/Hypocretin receptor type 1 1
34213340 10.1021/acs.jmedchem.1c00790 Orexin receptor type 2 1
32977721 10.1021/acs.jmedchem.0c00964 Orexin/Hypocretin receptor type 1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
26317591 10.1021/acs.jmedchem.5b00832 Unchecked 1
26317591 10.1021/acs.jmedchem.5b00832 Orexin receptor type 2 1
26087021 10.1021/acs.jmedchem.5b00742 Orexin receptor type 2 1
26087021 10.1021/acs.jmedchem.5b00742 Orexin/Hypocretin receptor type 1 1
23891187 10.1016/j.bmcl.2013.06.057 Orexin receptor type 2 1
19199652 10.1021/jm801296d Neuromedin-K receptor 1
19199652 10.1021/jm801296d Neuropeptide Y receptor type 1 1
19199652 10.1021/jm801296d Kappa-type opioid receptor 1
19199652 10.1021/jm801296d Unchecked 1
19199652 10.1021/jm801296d Orexin receptor type 2 1
19199652 10.1021/jm801296d Orexin/Hypocretin receptor type 1 1
15261275 10.1016/j.bmcl.2004.06.032 Unchecked 1

Data from ChEMBL 36 via Core Engine