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Compound Detail

CHEMBL3093318

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C#CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)cc2)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3093318
Phase Preclinical
Structure Type MOL
InChI Key POSAETBGNVHIOB-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
0.99
ALogP
8
HBA
0
HBD
74.3
PSA (Ų)
0.60
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 C21H23N5O3
MW 393.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.49

Activity Summary

Ki 4 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 6.54 6.54 288.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.29 6.29 508.0 1
Adenosine receptor A1
CHEMBL318
 Ki 5.5 5.5 3140.0 1
Adenosine receptor A1
CHEMBL226
 Ki 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 288.0 nM 6.54 Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum 24139167
Adenosine receptor A2a Ki = 508.0 nM 6.29 Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cel... 24139167
Adenosine receptor A1 Ki = 3140.0 nM 5.5 Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex 24139167
Adenosine receptor A1 Ki = 4400.0 nM 5.36 Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells 24139167

Literature References

PubMed DOI Target Context # Activities
24139167 10.1016/j.bmc.2013.09.044 Amine oxidase [flavin-containing] B 2
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A3 2
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A2b 2
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A2a 2
24139167 10.1016/j.bmc.2013.09.044 Adenosine receptor A1 2
24139167 10.1016/j.bmc.2013.09.044 Amine oxidase [flavin-containing] A 1

Data from ChEMBL 36 via Core Engine