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Compound Detail

CHEMBL90997

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Fc1ccc2c(c1)CC(CC1CN=CN1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL90997
Phase Preclinical
Structure Type MOL
InChI Key HBMJQYDGBNSZMC-UHFFFAOYSA-N
8
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

218.3
MW (Da)
1.93
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15FN2
MW 218.28
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.22

Activity Summary

Ki 13 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 8.23 8.23 5.9 2
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 8.1 8.1 7.9 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 7.72 7.72 19.0 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 7.64 7.64 23.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.6 7.355 25.1 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.11 7.11 77.0 1
Norepinephrine transporter
CHEMBL304
 Ki 6.5 6.47 316.2 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.2 6.2 631.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor Ki = 5.9 nM 8.23 In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]r... 12873501
Alpha-2A adrenergic receptor Ki = 5.9 nM 8.23 Inhibition of [3H]- rauwolscine binding to human alpha-2A adrenergic receptor 15771448
Adrenergic receptor alpha-2 Ki = 7.943 nM 8.1 In vitro binding affinity against alpha-2 adrenergic receptor of rat in presence... 11262089
Alpha-2C adrenergic receptor Ki = 19.0 nM 7.72 In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor ... 12873501
Alpha-2C adrenergic receptor Ki = 19.0 nM 7.72 Inhibition of [3H]- rauwolscine binding to alpha-2C adrenergic receptor 15771448
Alpha-2B adrenergic receptor Ki = 23.0 nM 7.64 In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]r... 12873501
Alpha-2B adrenergic receptor Ki = 23.0 nM 7.64 Inhibition of [3H]- rauwolscine binding to alpha-2B adrenergic receptor 15771448
Sodium-dependent serotonin transporter Ki = 25.12 nM 7.6 In vitro binding affinity was determined against serotonin reuptake site of rat ... 11262089
Sodium-dependent serotonin transporter Ki = 77.0 nM 7.11 In vitro binding affinity towards rat serotonin transporter 12873501
Sodium-dependent serotonin transporter Ki = 77.0 nM 7.11 Inhibition of [3H]- paroxetine binding to 5-HTT receptor, serotonin transporter 15771448
Norepinephrine transporter Ki = 316.23 nM 6.5 In vitro binding affinity was determined against NA (noradrenaline) reuptake sit... 11262089
Norepinephrine transporter Ki = 365.0 nM 6.44 Inhibition of [3H]-nisoxetine binding to Norepinephrine transporter from rat cor... 15771448
Adrenergic receptor alpha-1 Ki = 630.96 nM 6.2 In vitro binding affinity against alpha-1 adrenergic receptor of rat in presence... 11262089

Literature References

PubMed DOI Target Context # Activities
15771448 10.1021/jm049619s Rattus norvegicus 4
15771448 10.1021/jm049619s Sodium-dependent serotonin transporter 2
12873501 10.1016/s0960-894x(03)00525-0 Sodium-dependent serotonin transporter 2
15771448 10.1021/jm049619s Histamine H1 receptor 1
15771448 10.1021/jm049619s 5-hydroxytryptamine receptor 7 1
15771448 10.1021/jm049619s Alpha-2B adrenergic receptor 1
15771448 10.1021/jm049619s Adrenergic receptor alpha-2 1
15771448 10.1021/jm049619s Norepinephrine transporter 1
15771448 10.1021/jm049619s Sodium-dependent dopamine transporter 1
15771448 10.1021/jm049619s D(4) dopamine receptor 1
15771448 10.1021/jm049619s D(3) dopamine receptor 1
15771448 10.1021/jm049619s D(2) dopamine receptor 1
11262089 10.1021/jm001040g Adrenergic receptor alpha-1 1
15771448 10.1021/jm049619s Alpha-2A adrenergic receptor 1
12873501 10.1016/s0960-894x(03)00525-0 Adrenergic receptor alpha-2 1
12873501 10.1016/s0960-894x(03)00525-0 Alpha-2C adrenergic receptor 1
12873501 10.1016/s0960-894x(03)00525-0 Alpha-2B adrenergic receptor 1
12873501 10.1016/s0960-894x(03)00525-0 Alpha-2A adrenergic receptor 1
11262089 10.1021/jm001040g Norepinephrine transporter 1
11262089 10.1021/jm001040g Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine