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Compound Detail

CHEMBL101340

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FC(F)(F)c1ccc(Cl)c(NC2=NCCN2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101340
Phase Preclinical
Structure Type MOL
InChI Key WIAICRSVMJHHJL-UHFFFAOYSA-N
5
Targets
9
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

263.6
MW (Da)
2.73
ALogP
3
HBA
2
HBD
36.4
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H9ClF3N3
MW 263.65
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.54

Activity Summary

EC50 4 meas. best 5.7
Ki 3 meas. best 6.75
IC50 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2093864
 IC50 6.82 6.82 150.0 1
Alpha-2B adrenergic receptor
CHEMBL266
 Ki 6.75 6.75 179.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 6.33 6.33 470.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 5.81 5.81 1560.0 1
Canis familiaris
CHEMBL373
 EC50 5.7 5.32 2020.0 4
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 4.18 4.18 65800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 IC50 = 150.0 nM 6.82 Binding affinity against alpha-2 adrenergic receptor is the ability to inhibit t... 6142954
Alpha-2B adrenergic receptor Ki = 179.0 nM 6.75 Binding affinity towards Alpha-2B adrenergic receptor in neonatal rat lung using... 7562941
Adrenergic receptor alpha-1 IC50 = 470.0 nM 6.33 Binding affinity against alpha-1 adrenergic receptor is the ability to inhibit t... 6142954
Alpha-2A adrenergic receptor Ki = 1560.0 nM 5.81 Binding affinity towards Alpha-2A adrenergic receptor in human platelets using [... 7562941
Canis familiaris EC50 = 2020.0 nM 5.7 Effective concentration of compound in isolated canine saphenous vein 9288175
Canis familiaris EC50 = 4700.0 nM 5.33 Effective concentration for the agonist in the isolated blood vessel using in vi... 7562941
Canis familiaris EC50 = 5100.0 nM 5.29 Effective concentration for the agonist in the isolated blood vessel using in vi... 7562941
Canis familiaris EC50 = 10900.0 nM 4.96 Effective Concentration compound in isolated canine femoral artery 9288175
Adrenergic receptor alpha-1 Ki = 65800.0 nM 4.18 Displacement of [3H]prazosin from rat cortex Alpha-1 adrenergic receptor 7562941

Literature References

PubMed DOI Target Context # Activities
7562941 10.1021/jm00020a021 Canis familiaris 4
9288175 10.1021/jm970282m Canis familiaris 4
7562941 10.1021/jm00020a021 Adrenergic receptor alpha 2
7562941 10.1021/jm00020a021 Unchecked 2
9288175 10.1021/jm970282m Rattus norvegicus 2
9288175 10.1021/jm970282m Unchecked 2
6142954 10.1021/jm00370a011 Oryctolagus cuniculus 1
6142954 10.1021/jm00370a011 No relevant target 1
6142954 10.1021/jm00370a011 Adrenergic receptor alpha-1 1
6142954 10.1021/jm00370a011 Adrenergic receptor alpha-2 1
7562941 10.1021/jm00020a021 Adrenergic receptor alpha-1 1
7562941 10.1021/jm00020a021 Alpha-2A adrenergic receptor 1
7562941 10.1021/jm00020a021 Alpha-2B adrenergic receptor 1

Data from ChEMBL 36 via Core Engine