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Compound Detail

CHEMBL3622324

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Cc1ncc(Cl)c(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3622324
Phase Preclinical
Structure Type MOL
InChI Key GWEXBBKGSYMXAN-CQSZACIVSA-N
2
Targets
3
Activities
2
Assay Types
14
PK Parameters
8
Publications
0
Known Names

Molecular Properties

411.9
MW (Da)
2.76
ALogP
7
HBA
0
HBD
80.0
PSA (Ų)
0.66
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 C20H22ClN7O
MW 411.90
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.59

Activity Summary

Ki 2 meas. best 8.44
IC50 1 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.44 8.44 3.6 1
Unchecked
CHEMBL612545
 IC50 7.32 7.32 48.0 1
Orexin receptor type 2
CHEMBL4792
 Ki 5.75 5.75 1800.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 494.28 ng.hr.mL-1 Rattus norvegicus
AUC 741.42 ng.hr.mL-1 Canis lupus familiaris
CL 118.0 mL.min-1.kg-1 Rattus norvegicus
CL 15.0 mL.min-1.kg-1 Canis lupus familiaris
Cmax 900.0 nM Rattus norvegicus
Cmax 1300.0 nM Canis lupus familiaris
Cmax 18000.0 nM Mus musculus
F 35.0 % Rattus norvegicus
F 19.0 % Canis lupus familiaris
T1/2 3.2 hr Rattus norvegicus
T1/2 0.9 hr Canis lupus familiaris
Tmax 0.4 hr Rattus norvegicus
Tmax 0.4 hr Canis lupus familiaris
Tmax 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 3.6 nM 8.44 Binding affinity to human orexin 1 receptor Ile408-Val mutant expressed in CHO c... 25613676
Unchecked IC50 = 48.0 nM 7.32 Antagonist activity at human orexin 1 receptor Ile408-Val mutant expressed in CH... 25613676
Orexin receptor type 2 Ki = 1800.0 nM 5.75 Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs b... 25613676

Literature References

PubMed DOI Target Context # Activities
25613676 10.1016/j.bmcl.2014.12.081 Rattus norvegicus 10
25613676 10.1016/j.bmcl.2014.12.081 Canis familiaris 7
25613676 10.1016/j.bmcl.2014.12.081 Unchecked 3
25613676 10.1016/j.bmcl.2014.12.081 Plasma 3
25613676 10.1016/j.bmcl.2014.12.081 Orexin receptor type 2 2
25613676 10.1016/j.bmcl.2014.12.081 ADMET 2
25613676 10.1016/j.bmcl.2014.12.081 No relevant target 2
25613676 10.1016/j.bmcl.2014.12.081 Mus musculus 2

Data from ChEMBL 36 via Core Engine