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Compound Detail

CHEMBL472505

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CC(C)S(=O)(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL472505
Phase Preclinical
Structure Type MOL
InChI Key VBXMCGBIQBYBGF-RBBKRZOGSA-N
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names

Molecular Properties

388.6
MW (Da)
3.40
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32N2O2S
MW 388.58
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.28

Activity Summary

Ki 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL4124
 Ki 7.92 7.92 12.0 2

Pharmacokinetic Data

Parameter Value Units Species
F 3.0 % Rattus norvegicus
T1/2 5.0 hr Rattus norvegicus
Tmax 0.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 12.0 nM 7.92 Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex m... 18554904
Histamine H3 receptor Ki = 12.02 nM 7.92 Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex m... 18554904

Literature References

PubMed DOI Target Context # Activities
18554904 10.1016/j.bmcl.2008.05.086 Rattus norvegicus 3
18554904 10.1016/j.bmcl.2008.05.086 Histamine H3 receptor 2

Data from ChEMBL 36 via Core Engine