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Compound Detail

CHEMBL474207

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CC(C)Cn1c(Br)nc2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL474207
Phase Preclinical
Structure Type MOL
InChI Key RLPKQFORPDRBQT-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

270.1
MW (Da)
1.83
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H12BrN5
MW 270.13
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.97

Activity Summary

Ki 8 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 5.38 5.38 4200.0 2
Adenosine receptor A1
CHEMBL226
 Ki 5.31 5.31 4900.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 5.22 5.22 6000.0 2
Adenosine receptor A3
CHEMBL256
 Ki 4.82 4.82 15000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 4200.0 nM 5.38 Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses... 19282184
Adenosine receptor A2b Ki = 4200.0 nM 5.38 Antagonist activity against human adenosine A2B receptor 20537438
Adenosine receptor A1 Ki = 4900.0 nM 5.31 Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells 19282184
Adenosine receptor A1 Ki = 4900.0 nM 5.31 Antagonist activity against human adenosine A1 receptor 20537438
Adenosine receptor A2a Ki = 6000.0 nM 5.22 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19282184
Adenosine receptor A2a Ki = 6000.0 nM 5.22 Antagonist activity against human adenosine A2A receptor 20537438
Adenosine receptor A3 Ki = 15000.0 nM 4.82 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19282184
Adenosine receptor A3 Ki = 15000.0 nM 4.82 Antagonist activity against human adenosine A3 receptor 20537438

Literature References

PubMed DOI Target Context # Activities
19282184 10.1016/j.bmc.2009.02.030 Adenosine receptor A1 1
19282184 10.1016/j.bmc.2009.02.030 Adenosine receptor A2a 1
19282184 10.1016/j.bmc.2009.02.030 Adenosine receptor A2b 1
19282184 10.1016/j.bmc.2009.02.030 Adenosine receptor A3 1
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A2b 1
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A2a 1
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A1 1
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine