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Compound Detail

CHEMBL4582207

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Cn1c(=O)c2c(nc3n2CCN(CCCc2ccc(Cl)cc2)C3)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4582207
Phase Preclinical
Structure Type MOL
InChI Key OOVWJQCYDXLQQI-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

387.9
MW (Da)
1.54
ALogP
7
HBA
0
HBD
65.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22ClN5O2
MW 387.87
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.40

Activity Summary

Ki 4 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 7.18 7.18 65.5 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.64 6.64 230.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.5 6.5 316.0 1
Adenosine receptor A1
CHEMBL318
 Ki 6.45 6.45 352.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 65.5 nM 7.18 Displacement of [3H]CCPA from human A1 receptor expressed in CHO cell membrane b... 27658798
Adenosine receptor A2a Ki = 230.0 nM 6.64 Displacement of [3H]MSX from human A2A receptor measured after 30 mins by liquid... 27658798
Adenosine receptor A2a Ki = 316.0 nM 6.5 Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measur... 27658798
Adenosine receptor A1 Ki = 352.0 nM 6.45 Displacement of [3H]CCPA from A1 receptor in rat brain cortex membranes by liqui... 27658798

Literature References

PubMed DOI Target Context # Activities
27658798 10.1016/j.bmc.2016.09.003 Adenosine receptor A1 4
27658798 10.1016/j.bmc.2016.09.003 Adenosine receptor A2a 4
27658798 10.1016/j.bmc.2016.09.003 No relevant target 3
27658798 10.1016/j.bmc.2016.09.003 Amine oxidase [flavin-containing] B 2
27658798 10.1016/j.bmc.2016.09.003 Amine oxidase [flavin-containing] A 2
27658798 10.1016/j.bmc.2016.09.003 Adenosine receptor A2b 2
27658798 10.1016/j.bmc.2016.09.003 Adenosine receptor A3 2
27658798 10.1016/j.bmc.2016.09.003 Unchecked 1

Data from ChEMBL 36 via Core Engine