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Compound Detail

CHEMBL458242

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COc1cncc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL458242
Phase Preclinical
Structure Type MOL
InChI Key ZPOFECDYIXUBJD-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
3
PK Parameters
12
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
2.31
ALogP
7
HBA
1
HBD
94.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N6O2
MW 338.37
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.06

Activity Summary

IC50 4 meas. best 7.24
Ki 4 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 8.64 8.64 2.3 2
Adenosine receptor A2a
CHEMBL251
 IC50 7.24 7.155 57.0 2
Adenosine receptor A2a
CHEMBL302
 Ki 7.21 7.21 62.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.72 6.72 190.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.75 4.75 18000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.62 4.62 24000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1430.0 ng.hr.mL-1 Rattus norvegicus
CL 35.0 mL.min-1.kg-1 Homo sapiens
CL 120.0 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 2.3 nM 8.64 Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK2... 18947224
Adenosine receptor A2a Ki = 2.3 nM 8.64 Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2... 19140664
Adenosine receptor A2a IC50 = 57.0 nM 7.24 Antagonist activity at human adenosine A2A receptor expressed in CHO cells asses... 18947224
Adenosine receptor A2a Ki = 62.0 nM 7.21 Displacement of [3H]ZM241685 from rat adenosine A2A receptor expressed in CHO ce... 18947224
Adenosine receptor A2a IC50 = 85.0 nM 7.07 Antagonist activity at human adenosine A2A receptor assessed as inhibition of CG... 19140664
Adenosine receptor A1 Ki = 190.0 nM 6.72 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 c... 18947224
Cytochrome P450 3A4 IC50 = 18000.0 nM 4.75 Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis 18947224
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 24000.0 nM 4.62 Inhibition of human ERG by electrophysiology assay 18947224

Literature References

PubMed DOI Target Context # Activities
18947224 10.1021/jm800851u Rattus norvegicus 6
18947224 10.1021/jm800851u No relevant target 4
18947224 10.1021/jm800851u Adenosine receptor A2a 3
18947224 10.1021/jm800851u Liver microsomes 2
19140664 10.1021/jm800908d Adenosine receptor A2a 2
18947224 10.1021/jm800851u Cytochrome P450 3A4 1
18947224 10.1021/jm800851u Unchecked 1
18947224 10.1021/jm800851u Adenosine receptor A1 1
18947224 10.1021/jm800851u Brain 1
18947224 10.1021/jm800851u Voltage-gated inwardly rectifying potassium channel KCNH2 1
19140664 10.1021/jm800908d No relevant target 1
19140664 10.1021/jm800908d Unchecked 1

Data from ChEMBL 36 via Core Engine