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Compound Detail

CHEMBL105672

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CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105672
Phase Preclinical
Structure Type MOL
InChI Key YTMCTWONBYRCCU-MLJWKTOOSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

356.3
MW (Da)
4.19
ALogP
5
HBA
1
HBD
85.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15F3N2O4
MW 356.30
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.08

Activity Summary

Ki 7 meas. best 6.11
EC50 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 6.11 6.11 785.0 2
Adenosine receptor A3
CHEMBL256
 Ki 5.56 5.56 2770.0 2
Adenosine receptor A3
CHEMBL3360
 Ki 5.21 5.21 6200.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL1075310
 EC50 4.68 4.68 20800.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 4.46 4.46 35100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 785.0 nM 6.11 Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane 10447949
Adenosine receptor A1 Ki = 785.0 nM 6.11 Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membra... 8709132
Adenosine receptor A3 Ki = 2770.0 nM 5.56 Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells 10447949
Adenosine receptor A3 Ki = 2770.0 nM 5.56 Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in... 8709132
Adenosine receptor A3 Ki = 6200.0 nM 5.21 Binding affinity against rat Adenosine A3 receptor from CHO cells 8709132
Transient receptor potential cation channel subfamily A member 1 EC50 = 20800.0 nM 4.68 Agonist activity at mouse TRPA1 channel expressed in CHO cells assessed as incre... 20356305
Adenosine receptor A2a Ki = 35100.0 nM 4.46 Displacement of [3H]CGS-21680 from Adenosine A2A receptor of rat striatal membra... 10447949
Adenosine receptor A2a Ki = 35100.0 nM 4.46 Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striata... 8709132

Literature References

PubMed DOI Target Context # Activities
8709132 10.1021/jm9600205 Adenosine receptor A3 4
10447949 10.1021/jm980688e Adenosine receptor A1 1
10447949 10.1021/jm980688e Adenosine receptor A2a 1
10447949 10.1021/jm980688e Adenosine receptor A3 1
8709132 10.1021/jm9600205 Adenosine receptor A1 1
8709132 10.1021/jm9600205 Adenosine receptor A2a 1
8709132 10.1021/jm9600205 Unchecked 1
8709132 10.1021/jm9600205 Adenosine receptors; A1 & A3 1
8709132 10.1021/jm9600205 Adenosine receptor A2a and A3 1
20356305 10.1021/jm100062h Transient receptor potential cation channel subfamily A member 1 1

Data from ChEMBL 36 via Core Engine