Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1625681

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC[C@@H]1CN2C(=O)N(C)c3nc(-c4ccccc4)[nH]c3C2=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1625681
Phase Preclinical
Structure Type MOL
InChI Key RGDHRCXUMURWBJ-LLVKDONJSA-N
7
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
2.49
ALogP
3
HBA
1
HBD
64.6
PSA (Ų)
0.92
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 C16H17N5O
MW 295.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.44

Activity Summary

Ki 17 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.64 8.1067 2.3 6
Adenosine receptor A2a
CHEMBL251
 Ki 6.97 6.97 108.0 1
Adenosine receptor A1
CHEMBL318
 Ki 6.36 6.36 440.0 3
Adenosine receptor A1
CHEMBL226
 Ki 5.79 5.79 1640.0 2
Adenosine receptor A2a
CHEMBL302
 Ki 5.68 5.68 2100.0 3
Adenosine receptor A2b
CHEMBL255
 Ki 5.43 5.43 3700.0 1
Adenosine receptor A3
CHEMBL1075269
 Ki 5.2 5.2 6360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 2.3 nM 8.64 Binding affinity to human recombinant A3 adenosine receptor by radioligand bindi... 21675777
Adenosine receptor A3 Ki = 2.3 nM 8.64 Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... 22468757
Adenosine receptor A3 Ki = 2.3 nM 8.64 Binding affinity against human recombinant Adenosine A3 receptor stably expresse... 12139454
Adenosine receptor A3 Ki = 2.34 nM 8.63 Displacement of [3H]PSB-11 from human adenosine receptor A3 expressed in CHO cel... 31780082
Adenosine receptor A3 Ki = 2.34 nM 8.63 Antagonist activity at adenosine A3 receptor (unknown origin) 34695776
Adenosine receptor A2a Ki = 108.0 nM 6.97 Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 c... 31780082
Adenosine receptor A1 Ki = 440.0 nM 6.36 Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membrane... 31780082
Adenosine receptor A1 Ki = 440.0 nM 6.36 Displacement of [3H]CCPA from rat adenosine A1 receptor expressed in CHO cells a... 22468757
Adenosine receptor A1 Ki = 440.0 nM 6.36 Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand... 12139454
Adenosine receptor A1 Ki = 1640.0 nM 5.79 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 22468757
Adenosine receptor A1 Ki = 1640.0 nM 5.79 Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell ... 31780082
Adenosine receptor A2a Ki = 2100.0 nM 5.68 Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 ... 12139454
Adenosine receptor A2a Ki = 2100.0 nM 5.68 Displacement of [3H]CGS21680 from rat adenosine A2A receptor expressed in CHO ce... 22468757
Adenosine receptor A2a Ki = 2100.0 nM 5.68 Displacement of [3H]MSX2 from adenosine receptor A2A in rat brain striatum membr... 31780082
Adenosine receptor A3 Ki = 3510.0 nM 5.46 Binding affinity to human adenosine A3 receptor measured by radioligand binding ... 35450351
Adenosine receptor A2b Ki = 3700.0 nM 5.43 Displacement of [3H]PSB-603 from human adenosine receptor A2B expressed in CHO c... 31780082
Adenosine receptor A3 Ki = 6360.0 nM 5.2 Binding affinity to mouse adenosine A3 receptor measured by radioligand binding ... 35450351

Literature References

PubMed DOI Target Context # Activities
35450351 10.1021/acsmedchemlett.1c00685 Adenosine receptor A3 3
12139454 10.1021/jm011093d Adenosine receptor A2a 2
12139454 10.1021/jm011093d Adenosine receptor A1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
22468757 10.1021/jm300087j Adenosine receptor A3 2
22468757 10.1021/jm300087j Adenosine receptor A2a 2
22468757 10.1021/jm300087j Adenosine receptor A1 2
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A3 2
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A2a 2
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
34695776 10.1016/j.ejmech.2021.113907 Adenosine receptor A3 1
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A2b 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
22468757 10.1021/jm300087j Unchecked 1
22468757 10.1021/jm300087j Adenosine receptors; A1 & A3 1
21675777 10.1021/jm2004738 Adenosine receptor A3 1
12139454 10.1021/jm011093d Adenosine receptor A2b 1
12139454 10.1021/jm011093d Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine