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Compound Detail

CHEMBL485862

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CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCN(CCCc4ccccc4)CC3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485862
Phase Preclinical
Structure Type MOL
InChI Key MIUCZFWBCFZKEU-UHFFFAOYSA-N
4
Targets
14
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

525.7
MW (Da)
3.56
ALogP
6
HBA
3
HBD
106.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H35N7O2
MW 525.66
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.33

Activity Summary

Ki 14 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 9.4 9.338 0.4 5
Adenosine receptor A1
CHEMBL226
 Ki 7.43 7.07 37.0 3
Adenosine receptor A2a
CHEMBL251
 Ki 6.48 6.48 328.0 3
Adenosine receptor A3
CHEMBL256
 Ki 6.35 6.35 450.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 0.4 nM 9.4 Binding affinity to human adenosine A2B receptor 22148859
Adenosine receptor A2b Ki = 0.41 nM 9.39 Binding affinity to human adenosine A2B receptor 19569717
Adenosine receptor A2b Ki = 0.5 nM 9.3 Antagonist activity against human adenosine A2B receptor 20537438
Adenosine receptor A2b Ki = 0.5 nM 9.3 Binding affinity to human recombinant A2B receptor expressed in HEK293 cell memb... 31557025
Adenosine receptor A2b Ki = 0.5 nM 9.3 Antagonist activity at human A2B receptor 33372800
Adenosine receptor A1 Ki = 37.0 nM 7.43 Binding affinity to human adenosine A1 receptor 19569717
Adenosine receptor A1 Ki = 37.0 nM 7.43 Binding affinity to human adenosine A1 receptor 22148859
Adenosine receptor A2a Ki = 328.0 nM 6.48 Binding affinity to human adenosine A2A receptor 19569717
Adenosine receptor A2a Ki = 328.0 nM 6.48 Antagonist activity against human adenosine A2A receptor 20537438
Adenosine receptor A2a Ki = 328.0 nM 6.48 Binding affinity to human adenosine A2A receptor 22148859
Adenosine receptor A3 Ki = 450.0 nM 6.35 Binding affinity to human adenosine A3 receptor 19569717
Adenosine receptor A1 Ki = 450.0 nM 6.35 Antagonist activity against human adenosine A1 receptor 20537438
Adenosine receptor A3 Ki = 450.0 nM 6.35 Antagonist activity against human adenosine A3 receptor 20537438
Adenosine receptor A3 Ki = 450.0 nM 6.35 Binding affinity to human adenosine A3 receptor 22148859

Literature References

PubMed DOI Target Context # Activities
19569717 10.1021/jm900413e Adenosine receptor A1 1
19569717 10.1021/jm900413e Adenosine receptor A2a 1
19569717 10.1021/jm900413e Adenosine receptor A2b 1
19569717 10.1021/jm900413e Adenosine receptor A3 1
19569717 10.1021/jm900413e Unchecked 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
22148859 10.1021/jm201292w Adenosine receptor A2a 1
22148859 10.1021/jm201292w Adenosine receptor A1 1
22148859 10.1021/jm201292w Adenosine receptor A3 1
22148859 10.1021/jm201292w Adenosine receptor A2b 1
31557025 10.1021/acs.jmedchem.9b01340 Adenosine receptor A2b 1
33372800 10.1021/acs.jmedchem.0c01431 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine