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Compound Detail

CHEMBL3622323

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C[C@@H]1CCN(c2nc(Cl)ncc2Cl)CCN1C(=O)c1ccccc1-n1nccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3622323
Phase Preclinical
Structure Type MOL
InChI Key AZEODJNKUCFQHD-CYBMUJFWSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

432.3
MW (Da)
3.11
ALogP
7
HBA
0
HBD
80.0
PSA (Ų)
0.59
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 C19H19Cl2N7O
MW 432.32
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.52

Activity Summary

IC50 2 meas. best 7.6
Ki 2 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.96 8.96 1.1 1
Unchecked
CHEMBL612545
 IC50 7.6 7.6 25.0 1
Orexin receptor type 2
CHEMBL4792
 Ki 6.07 6.07 850.0 1
Orexin receptor type 2
CHEMBL4792
 IC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.1 nM 8.96 Binding affinity to human orexin 1 receptor Ile408-Val mutant expressed in CHO c... 25613676
Unchecked IC50 = 25.0 nM 7.6 Antagonist activity at human orexin 1 receptor Ile408-Val mutant expressed in CH... 25613676
Orexin receptor type 2 Ki = 850.0 nM 6.07 Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs b... 25613676
Orexin receptor type 2 IC50 = 3200.0 nM 5.5 Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed a... 25613676

Literature References

PubMed DOI Target Context # Activities
25613676 10.1016/j.bmcl.2014.12.081 Unchecked 3
25613676 10.1016/j.bmcl.2014.12.081 Orexin receptor type 2 2

Data from ChEMBL 36 via Core Engine