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Compound Detail

CHEMBL2442998

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COc1ccc(-c2ccccc2N2CCN(CCOCCC(=O)NCc3cccnc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2442998
Phase Preclinical
Structure Type MOL
InChI Key SLBBDGGSZQLWAQ-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
5
PK Parameters
18
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
3.60
ALogP
6
HBA
1
HBD
66.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34N4O3
MW 474.61
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.39

Activity Summary

Ki 6 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.62 7.62 23.8 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.41 6.41 393.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.89 5.89 1274.0 2

Pharmacokinetic Data

Parameter Value Units Species
Cmax 484.0 ng/g Mus musculus
Cmax 308.0 ng/g Mus musculus
Cmax 1479.11 nM Mus musculus
T1/2 2.0 hr Mus musculus
T1/2 0.7333 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 23.8 nM 7.62 Displacement of [3H]5-CT from human 5HT7A receptor expressed in HEK293 cells aft... 24100077
5-hydroxytryptamine receptor 7 Ki = 23.8 nM 7.62 Displacement of [3H]5-CT from human 5HT7 receptor transfected in HEK293 cells af... 24508140
Adrenergic receptor alpha-1 Ki = 393.0 nM 6.41 Displacement of [3H]-prazosin from alpha1 adrenergic receptor in rat cerebral co... 24100077
Adrenergic receptor alpha-1 Ki = 393.0 nM 6.41 Displacement of [3H]-prazosin from rat brain alpha1 adrenergic receptor after 50... 24508140
5-hydroxytryptamine receptor 1A Ki = 1274.0 nM 5.89 Displacement of [3H]-8-OH-DPAT from human recombinant 5HT1A receptor expressed i... 24100077
5-hydroxytryptamine receptor 1A Ki = 1274.0 nM 5.89 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in HEK293-EB... 24508140

Literature References

PubMed DOI Target Context # Activities
24100077 10.1016/j.bmcl.2013.09.025 Brain 2
24100077 10.1016/j.bmcl.2013.09.025 Mus musculus 2
24100077 10.1016/j.bmcl.2013.09.025 Unchecked 2
24100077 10.1016/j.bmcl.2013.09.025 Sigma non-opioid intracellular receptor 1 2
27318552 10.1016/j.ejmech.2016.05.005 No relevant target 1
27318552 10.1016/j.ejmech.2016.05.005 ADMET 1
27318552 10.1016/j.ejmech.2016.05.005 D(2) dopamine receptor 1
27318552 10.1016/j.ejmech.2016.05.005 5-hydroxytryptamine receptor 6 1
24508140 10.1016/j.bmc.2014.01.016 5-hydroxytryptamine receptor 7 1
24508140 10.1016/j.bmc.2014.01.016 5-hydroxytryptamine receptor 1A 1
24508140 10.1016/j.bmc.2014.01.016 Adrenergic receptor alpha-1 1
24100077 10.1016/j.bmcl.2013.09.025 5-hydroxytryptamine receptor 7 1
24100077 10.1016/j.bmcl.2013.09.025 5-hydroxytryptamine receptor 1A 1
24100077 10.1016/j.bmcl.2013.09.025 Adrenergic receptor alpha-1 1
24100077 10.1016/j.bmcl.2013.09.025 Liver 1
24100077 10.1016/j.bmcl.2013.09.025 Caco-2 1
24100077 10.1016/j.bmcl.2013.09.025 Plasma 1
24100077 10.1016/j.bmcl.2013.09.025 ADMET 1

Data from ChEMBL 36 via Core Engine