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Compound Detail

CHEMBL401895

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Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CN(C)C)c3)nc(-c3ccc(C)o3)n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL401895
Phase Preclinical
Structure Type MOL
InChI Key IGEDPAQDLDJKOH-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
4
PK Parameters
17
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
3.93
ALogP
8
HBA
1
HBD
98.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N6O3
MW 460.54
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -2.39

Activity Summary

Ki 5 meas. best 9.4
IC50 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 9.4 9.4 0.4 2
Adenosine receptor A2a
CHEMBL302
 Ki 8.03 8.03 9.4 1
Adenosine receptor A1
CHEMBL226
 Ki 7.4 7.31 40.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.92 5.92 1200.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 330.0 mL.min-1.kg-1 Rattus norvegicus
F 19.0 % Rattus norvegicus
T1/2 0.8 hr Rattus norvegicus
Vd 20.0 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 0.4 nM 9.4 Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK... 18329269
Adenosine receptor A2a Ki = 0.4 nM 9.4 Inhibition of human recombinant adenosine receptor A2a 24164628
Adenosine receptor A2a Ki = 9.4 nM 8.03 Inhibition of rat adenosine A2A receptor 18329269
Adenosine receptor A1 Ki = 40.0 nM 7.4 Inhibition of human recombinant adenosine A1 receptor 24164628
Adenosine receptor A1 Ki = 60.0 nM 7.22 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 c... 18329269
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1200.0 nM 5.92 Inhibition of human ERG by patch clamp assay 18329269
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1200.0 nM 5.92 Inhibition of human ERG channel by patch-clamp assay 24164628

Literature References

PubMed DOI Target Context # Activities
18329269 10.1016/j.bmcl.2008.02.032 Rattus norvegicus 5
18329269 10.1016/j.bmcl.2008.02.032 Adenosine receptor A2a 2
18329269 10.1016/j.bmcl.2008.02.032 Unchecked 1
24164628 10.1021/jm4011669 No relevant target 1
24164628 10.1021/jm4011669 Voltage-gated inwardly rectifying potassium channel KCNH2 1
24164628 10.1021/jm4011669 Rattus norvegicus 1
24164628 10.1021/jm4011669 Adenosine receptor A3 1
24164628 10.1021/jm4011669 Adenosine receptor A1 1
24164628 10.1021/jm4011669 Adenosine receptor A2a 1
24164628 10.1021/jm4011669 Adenosine receptor A2b 1
24164628 10.1021/jm4011669 Unchecked 1
18329269 10.1016/j.bmcl.2008.02.032 Brain 1
18329269 10.1016/j.bmcl.2008.02.032 No relevant target 1
18329269 10.1016/j.bmcl.2008.02.032 Cytochrome P450 2D6 1
18329269 10.1016/j.bmcl.2008.02.032 Cytochrome P450 3A4 1
18329269 10.1016/j.bmcl.2008.02.032 Voltage-gated inwardly rectifying potassium channel KCNH2 1
18329269 10.1016/j.bmcl.2008.02.032 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine