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Compound Detail

CHEMBL293994

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O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(F)c(F)c3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL293994
Phase Preclinical
Structure Type MOL
InChI Key PSNUXVHTFCBHQG-LJAQVGFWSA-N
3
Targets
9
Activities
2
Assay Types
8
PK Parameters
8
Publications
0
Known Names

Molecular Properties

592.7
MW (Da)
5.82
ALogP
7
HBA
3
HBD
104.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H26F2N4O3S2
MW 592.69
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -1.76

Activity Summary

IC50 5 meas. best 7.7
EC50 4 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 8.15 8.15 7.1 2
Beta-3 adrenergic receptor
CHEMBL246
 IC50 7.7 7.7 20.0 1
Beta-2 adrenergic receptor
CHEMBL210
 IC50 5.77 5.77 1700.0 2
Beta-1 adrenergic receptor
CHEMBL213
 IC50 5.77 5.77 1700.0 2
Beta-2 adrenergic receptor
CHEMBL210
 EC50 5.75 5.75 1800.0 1
Beta-1 adrenergic receptor
CHEMBL213
 EC50 5.58 5.58 2600.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1716.67 ng.hr.mL-1 Canis lupus familiaris
AUC 2066.67 ng.hr.mL-1 Canis lupus familiaris
CL 29.3 mL.min-1.kg-1 Canis lupus familiaris
F 3.0 % Canis lupus familiaris
F 10.0 % Canis lupus familiaris
F 36.0 % Canis lupus familiaris
T1/2 7.5 hr Canis lupus familiaris
T1/2 7.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 7.1 nM 8.15 Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor 10987429
Beta-3 adrenergic receptor EC50 = 7.1 nM 8.15 In vitro functional efficacy as increased cAMP in chinese hamster ovary (CHO) ce... 11052788
Beta-3 adrenergic receptor IC50 = 20.0 nM 7.7 Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing t... 11052788
Beta-1 adrenergic receptor IC50 = 1700.0 nM 5.77 Binding affinity (measured using [125I]iodocyanopindolol) against human Beta-1 a... 10987429
Beta-2 adrenergic receptor IC50 = 1700.0 nM 5.77 Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells... 10987429
Beta-1 adrenergic receptor IC50 = 1700.0 nM 5.77 Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing t... 11052788
Beta-2 adrenergic receptor IC50 = 1700.0 nM 5.77 Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing t... 11052788
Beta-2 adrenergic receptor EC50 = 1800.0 nM 5.75 In vitro functional efficacy in stimulating increase in cAMP in chinese hamster ... 11052788
Beta-1 adrenergic receptor EC50 = 2600.0 nM 5.58 In vitro functional efficacy in stimulating increase in cAMP in chinese hamster ... 11052788

Literature References

PubMed DOI Target Context # Activities
11052788 10.1021/jm000286i Canis familiaris 6
10987429 10.1016/s0960-894x(00)00390-5 Canis familiaris 3
11052788 10.1021/jm000286i Beta-3 adrenergic receptor 3
11052788 10.1021/jm000286i Beta-1 adrenergic receptor 3
11052788 10.1021/jm000286i Beta-2 adrenergic receptor 3
10987429 10.1016/s0960-894x(00)00390-5 Beta-3 adrenergic receptor 2
10987429 10.1016/s0960-894x(00)00390-5 Beta-1 adrenergic receptor 1
10987429 10.1016/s0960-894x(00)00390-5 Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine