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Compound Detail

CHEMBL1562432

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CC[C@@H]1CN2C(=O)N(C)c3nc(-c4cc(Cl)cc(Cl)c4Cl)[nH]c3C2=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1562432
Phase Preclinical
Structure Type MOL
InChI Key YYDHUJWLNPIBDS-MRVPVSSYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

398.7
MW (Da)
4.45
ALogP
3
HBA
1
HBD
64.6
PSA (Ų)
0.76
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 C16H14Cl3N5O
MW 398.68
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.65

Activity Summary

Ki 10 meas. best 9.36
IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.36 9.092 0.4 5
Adenosine receptor A3
CHEMBL256
 IC50 8.4 8.4 4.0 1
Adenosine receptor A1
CHEMBL318
 Ki 6.09 6.09 805.0 1
Adenosine receptor A1
CHEMBL226
 Ki 5.77 5.77 1700.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.57 5.57 2700.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 5.22 5.22 6040.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.441 nM 9.36 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... 23200243
Adenosine receptor A3 Ki = 0.441 nM 9.36 Displacement of [3H]PSB-11 from human adenosine receptor A3 expressed in CHO cel... 31780082
Adenosine receptor A3 Ki = 0.441 nM 9.36 Antagonist activity at adenosine A3 receptor (unknown origin) 34695776
Adenosine receptor A3 Ki = 0.433 nM 9.36 Binding affinity to human A3 adenosine receptor assessed as inhibition constant 34019396
Adenosine receptor A3 IC50 = 4.0 nM 8.4 Inverse agonist activity at human recombinant A3 adenosine receptor expressed CH... 21675777
Adenosine receptor A3 Ki = 9.54 nM 8.02 Competitive binding affinity to human adenosine A3 receptor expressed in CHO cel... 23200243
Adenosine receptor A1 Ki = 805.0 nM 6.09 Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membrane... 31780082
Adenosine receptor A1 Ki = 1700.0 nM 5.77 Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell ... 31780082
Adenosine receptor A2a Ki = 2700.0 nM 5.57 Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 c... 31780082
Adenosine receptor A2a Ki = 6040.0 nM 5.22 Displacement of [3H]MSX2 from adenosine receptor A2A in rat brain striatum membr... 31780082
Adenosine receptor A2b Ki = 30000.0 nM 4.52 Displacement of [3H]PSB-603 from human adenosine receptor A2B expressed in CHO c... 31780082

Literature References

PubMed DOI Target Context # Activities
23200243 10.1016/j.bmcl.2012.10.112 Adenosine receptor A3 2
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A1 2
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A2a 2
21675777 10.1021/jm2004738 Adenosine receptor A3 1
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A2b 1
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A3 1
34695776 10.1016/j.ejmech.2021.113907 Adenosine receptor A3 1
34019396 10.1021/acs.jmedchem.1c00261 Adenosine receptor A3 1
34019396 10.1021/acs.jmedchem.1c00261 Unchecked 1

Data from ChEMBL 36 via Core Engine