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Compound Detail

CHEMBL96467

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C[C@@H]1OC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL96467
Phase Preclinical
Structure Type MOL
InChI Key DTYAFBJXWWLRMA-QMHKHESXSA-N
7
Targets
14
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

475.5
MW (Da)
4.97
ALogP
4
HBA
1
HBD
61.9
PSA (Ų)
0.60
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 C25H28F3N3O3
MW 475.51
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.22

Activity Summary

Ki 14 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.77 9.7375 0.2 4
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 9.44 9.44 0.4 1
Histamine H1 receptor
CHEMBL231
 Ki 7.27 7.27 54.0 1
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 7.21 7.21 62.0 1
Alpha-1B adrenergic receptor
CHEMBL315
 Ki 7.1 7.1 79.0 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.92 6.92 119.0 3
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.91 6.9 122.0 3

Pharmacokinetic Data

Parameter Value Units Species
F 25.0 % Rattus norvegicus
F 74.0 % Canis lupus familiaris
T1/2 6.0 hr Rattus norvegicus
T1/2 12.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.17 nM 9.77 Tested for binding affinity against recombinant human Alpha-1A adrenergic recept... 11133073
Alpha-1A adrenergic receptor Ki = 0.17 nM 9.77 Binding affinity towards Alpha1A human adrenergic receptors, using [125I]-HEAT a... 10956183
Alpha-1A adrenergic receptor Ki = 0.17 nM 9.77 Binding constant measured against Alpha-1A adrenergic receptor in human prostate... 15664832
Alpha-1A adrenergic receptor Ki = 0.23 nM 9.64 Binding affinity towards Alpha1A dog adrenergic receptors, using [125I]HEAT as r... 10956183
Alpha-1A adrenergic receptor Ki = 0.36 nM 9.44 Binding affinity towards Alpha1A rat adrenergic receptors, using [125I]HEAT as r... 10956183
Histamine H1 receptor Ki = 54.0 nM 7.27 Binding affinity towards Histamine H1 receptor in human brain tissue preparation... 10956183
Alpha-1D adrenergic receptor Ki = 62.0 nM 7.21 Binding affinity towards Alpha1D rat adrenergic receptors, using [125I]HEAT as r... 10956183
Alpha-1B adrenergic receptor Ki = 79.0 nM 7.1 Binding affinity towards Alpha1B rat adrenergic receptors, using [125I]HEAT as r... 10956183
Alpha-1B adrenergic receptor Ki = 119.0 nM 6.92 Tested for binding affinity against recombinant human Alpha-1B adrenergic recept... 11133073
Alpha-1B adrenergic receptor Ki = 119.0 nM 6.92 Binding affinity towards Alpha1B human adrenergic receptors, using [125I]HEAT as... 10956183
Alpha-1B adrenergic receptor Ki = 121.0 nM 6.92 Binding affinity towards Alpha1B dog adrenergic receptors, using [125I]HEAT as r... 10956183
Alpha-1D adrenergic receptor Ki = 122.0 nM 6.91 Tested for binding affinity against recombinant human Alpha-1D adrenergic recept... 11133073
Alpha-1D adrenergic receptor Ki = 122.0 nM 6.91 Binding affinity towards Alpha1D human adrenergic receptors, using [125I]HEAT as... 10956183
Alpha-1D adrenergic receptor Ki = 133.0 nM 6.88 Binding affinity towards Alpha1D dog adrenergic receptors, using [125I]-HEAT as ... 10956183

Literature References

PubMed DOI Target Context # Activities
10956183 10.1021/jm000085e Rattus norvegicus 4
10956183 10.1021/jm000085e Canis familiaris 4
10956183 10.1021/jm000085e Alpha-1A adrenergic receptor 3
10956183 10.1021/jm000085e Alpha-1B adrenergic receptor 3
10956183 10.1021/jm000085e Alpha-1D adrenergic receptor 3
10956183 10.1021/jm000085e ADMET 2
10956183 10.1021/jm000085e Voltage-gated L-type calcium channel 1
18378462 10.1016/j.bmc.2008.02.091 Unchecked 1
10956183 10.1021/jm000085e 5-hydroxytryptamine receptor 2A 1
10956183 10.1021/jm000085e 5-hydroxytryptamine receptor 1D 1
10956183 10.1021/jm000085e 5-hydroxytryptamine receptor 1B 1
10956183 10.1021/jm000085e 5-hydroxytryptamine receptor 1A 1
10956183 10.1021/jm000085e Histamine H2 receptor 1
10956183 10.1021/jm000085e Histamine H1 receptor 1
11133073 10.1016/s0960-894x(00)00524-2 Alpha-1A adrenergic receptor 1
10956183 10.1021/jm000085e Alpha-2C adrenergic receptor 1
10956183 10.1021/jm000085e Alpha-2B adrenergic receptor 1
10956183 10.1021/jm000085e Alpha-2A adrenergic receptor 1
11133073 10.1016/s0960-894x(00)00524-2 Adrenergic receptor alpha-1 1
11133073 10.1016/s0960-894x(00)00524-2 Alpha-1D adrenergic receptor 1

Data from ChEMBL 36 via Core Engine