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Compound Detail

CHEMBL270467

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Cc1cc(C)n(-c2cc(NC(=O)CN3CCN(C)CC3)nc(-c3ccc(C)o3)n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270467
Phase Preclinical
Structure Type MOL
InChI Key QIPISTDFCOPXCR-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
2.03
ALogP
8
HBA
1
HBD
92.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N7O2
MW 409.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.51

Activity Summary

Ki 7 meas. best 7.92
IC50 1 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 7.92 7.92 12.0 3
Adenosine receptor A2a
CHEMBL302
 Ki 6.88 6.88 131.3 1
Adenosine receptor A1
CHEMBL226
 Ki 6.07 6.07 850.0 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.02 6.02 950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 12.0 nM 7.92 Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2... 18307292
Adenosine receptor A2a Ki = 12.0 nM 7.92 Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HE... 18307293
Adenosine receptor A2a Ki = 12.0 nM 7.92 Binding affinity to human adenosine A2A receptor 18947224
Adenosine receptor A2a Ki = 131.3 nM 6.88 Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO ... 18307293
Adenosine receptor A1 Ki = 850.0 nM 6.07 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 c... 18307292
Adenosine receptor A1 Ki = 850.0 nM 6.07 Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 ... 18307293
Adenosine receptor A1 Ki = 850.0 nM 6.07 Binding affinity to human adenosine A1 receptor 18947224
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 950.0 nM 6.02 Inhibition of human ERG potassium current expressed in HEK293 cells by patch-cla... 18307293

Literature References

PubMed DOI Target Context # Activities
18307293 10.1021/jm701187w Adenosine receptor A2a 2
18307292 10.1021/jm701185v Adenosine receptor A2a 1
18307292 10.1021/jm701185v Adenosine receptor A1 1
18307292 10.1021/jm701185v Unchecked 1
18307293 10.1021/jm701187w Adenosine receptor A1 1
18307293 10.1021/jm701187w Unchecked 1
18307293 10.1021/jm701187w Voltage-gated inwardly rectifying potassium channel KCNH2 1
18307293 10.1021/jm701187w Cytochrome P450 2D6 1
18307293 10.1021/jm701187w Cytochrome P450 3A4 1
18947224 10.1021/jm800851u Adenosine receptor A1 1
18947224 10.1021/jm800851u Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine