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

CHEMBL273807

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
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL273807
Phase Preclinical
Structure Type MOL
InChI Key AJBBEYXFRYFVNM-UHFFFAOYSA-N
10
Targets
63
Activities
4
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

486.5
MW (Da)
3.26
ALogP
8
HBA
2
HBD
134.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H26N6O4
MW 486.53
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.61

Activity Summary

Ki 58 meas. best 8.84
EC50 2 meas. best 7.63
IC50 2 meas. best 7.5
Kd 1 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL3688
 Ki 8.84 8.84 1.4 1
Adenosine receptor A2b
CHEMBL255
 Ki 8.72 8.6613 1.9 16
Adenosine receptor A2a
CHEMBL251
 Ki 8.71 6.5667 2.0 9
Adenosine receptor A2b
CHEMBL2237
 Ki 8.51 8.49 3.1 2
Adenosine receptor A2b
CHEMBL2592
 Ki 7.89 7.89 12.8 3
Adenosine receptor A1
CHEMBL318
 Ki 7.78 7.78 16.8 5
Adenosine receptor A2b
CHEMBL255
 EC50 7.63 7.63 23.4 1
Adenosine receptor A2b
CHEMBL255
 IC50 7.5 7.5 32.0 1
Adenosine receptor A2a
CHEMBL251
 Kd 7.25 7.25 55.6 1
Adenosine receptor A1
CHEMBL226
 Ki 6.68 6.4233 210.0 9
Adenosine receptor A3
CHEMBL256
 Ki 6.24 6.24 570.0 8
Adenosine receptor A2a
CHEMBL302
 Ki 6.21 6.21 612.0 5
Adenosine receptor A2a
CHEMBL251
 IC50 6.0 6.0 1000.0 1
Adenosine receptor
CHEMBL2111329
 EC50 4.17 4.17 67608.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 1.45 nM 8.84 Displacement of [3H]CCPA from recombinant mouse A1 adenosine receptor expressed ... 30835463
Adenosine receptor A2b Ki = 1.9 nM 8.72 Displacement of [3H]ZM241385/[125I]IABOPX from human recombinant adenosine A2B r... 28368607
Adenosine receptor A2b Ki = 1.97 nM 8.71 Displacement of [125I]IABOPX to human A2B receptor assessed as inhibition consta... 34019396
Adenosine receptor A2a Ki = 1.97 nM 8.71 Antagonist activity at adenosine A2A receptor (unknown origin) 34695776
Adenosine receptor A2b Ki = 1.97 nM 8.71 Antagonist activity at human A2B receptor 33372800
Adenosine receptor A2b Ki = 1.97 nM 8.71 Antagonist activity against human A2B adenosine receptor expressed in HEK293 cel... 10737749
Adenosine receptor A2b Ki = 1.97 nM 8.71 Binding affinity towards human Adenosine A2B receptor 11906291
Adenosine receptor A2b Ki = 1.97 nM 8.71 Binding affinity to human adenosine A2B receptor 19569717
Adenosine receptor A2b Ki = 1.97 nM 8.71 Antagonist activity against human adenosine A2B receptor 20537438
Adenosine receptor A2b Ki = 1.97 nM 8.71 Displacement of [125I]IABOPX from human recombinant Adenosine A2B receptor expre... 26824742
Adenosine receptor A2b Ki = 1.97 nM 8.71 Displacement of [3H]ZM241385/[125I]IABOPX from recombinant human A2B adenosine r... 30835463
Adenosine receptor A2b Ki = 1.995 nM 8.7 Binding affinity to recombinant human adenosine A2B receptor 16392813
Adenosine receptor A2b Ki = 2.0 nM 8.7 Binding affinity against Adenosine A2b receptor labeled by [3H]ZM-241385 in memb... 15664822
Adenosine receptor A2b Ki = 2.0 nM 8.7 Binding affinity to human adenosine A2B receptor 22148859
Adenosine receptor A2b Ki = 2.0 nM 8.7 Displacement of [125I]ABOPX from human adenosine receptor A2b expressed in HEK29... 27842891
Adenosine receptor A2b Ki = 2.0 nM 8.7 Inhibition of human A2B adenosine receptor 30576906
Adenosine receptor A2b Ki = 2.0 nM 8.7 Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK ... 16759111
Adenosine receptor A2b Ki = 3.12 nM 8.51 Displacement of [3H]PSB-603 from recombinant mouse A2B adenosine receptor expres... 30835463
Adenosine receptor A2b Ki = 3.39 nM 8.47 Binding affinity to mouse adenosine A2B receptor 19569717
Adenosine receptor A2b Ki = 10.39 nM 7.98 Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... 22703703

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5209801 Apelin receptor 5
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 5
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 5
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 5
- 10.6019/CHEMBL5058564 HEK-293T 4
28528302 10.1016/j.ejmech.2017.05.035 Adenosine receptor A2b 4
30835463 10.1021/acs.jmedchem.9b00071 Adenosine receptor A3 3
30835463 10.1021/acs.jmedchem.9b00071 Adenosine receptor A2b 3
19569717 10.1021/jm900413e Adenosine receptor A2b 3
30835463 10.1021/acs.jmedchem.9b00071 Adenosine receptor A1 3
30835463 10.1021/acs.jmedchem.9b00071 Adenosine receptor A2a 3
30576906 10.1016/j.ejmech.2018.11.045 Unchecked 3

Data from ChEMBL 36 via Core Engine