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Compound Detail

CHEMBL408934

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C1=C(c2ccc(CCN3CCCC3)cc2)[C@@H]2CN(CC3CC3)C[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL408934
Phase Preclinical
Structure Type MOL
InChI Key SMDURVDNVKUIAT-JTHBVZDNSA-N
2
Targets
6
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names

Molecular Properties

336.5
MW (Da)
4.07
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.77
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 C23H32N2
MW 336.52
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.25

Activity Summary

Ki 6 meas. best 10.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL4124
 Ki 10.17 10.16 0.1 4
Histamine H3 receptor
CHEMBL264
 Ki 9.05 9.025 0.9 2

Pharmacokinetic Data

Parameter Value Units Species
F 78.0 % Rattus norvegicus
F 78.0 % Rattus norvegicus
T1/2 6.0 hr Rattus norvegicus
T1/2 6.0 hr Rattus norvegicus
Tmax 6.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 0.06761 nM 10.17 Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex 18194865
Histamine H3 receptor Ki = 0.06761 nM 10.17 Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex m... 18554904
Histamine H3 receptor Ki = 0.07 nM 10.15 Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex 18194865
Histamine H3 receptor Ki = 0.07 nM 10.15 Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex m... 18554904
Histamine H3 receptor Ki = 0.9 nM 9.05 Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells by [... 18554904
Histamine H3 receptor Ki = 1.0 nM 9.0 Inverse agonist activity at human H3 receptor expressed in CHOK1 cells by GTPgam... 18554904

Literature References

PubMed DOI Target Context # Activities
18194865 10.1016/j.bmcl.2007.12.059 Rattus norvegicus 4
18554904 10.1016/j.bmcl.2008.05.086 Histamine H3 receptor 4
18194865 10.1016/j.bmcl.2007.12.059 Unchecked 3
18554904 10.1016/j.bmcl.2008.05.086 Rattus norvegicus 3
18194865 10.1016/j.bmcl.2007.12.059 Histamine H3 receptor 2

Data from ChEMBL 36 via Core Engine