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Compound Detail

CHEMBL3335523

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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)Nc5ccc(OC(C)=O)c([N+](=O)[O-])c5)cc4)nc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3335523
Phase Preclinical
Structure Type MOL
InChI Key FDVZSKDDSYLYNX-YRIIQKNPSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

677.7
MW (Da)
1.22
ALogP
15
HBA
6
HBD
259.0
PSA (Ų)
0.05
QED
3
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35N9O9
MW 677.68
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -0.48

Activity Summary

Kd 4 meas. best 8.99
Ki 3 meas. best 7.64
EC50 1 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 Kd 8.99 8.99 1.0 1
Adenosine receptor A2a
CHEMBL251
 Kd 8.65 8.4833 2.2 3
Adenosine receptor A2a
CHEMBL251
 EC50 8.23 8.23 5.9 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.64 7.64 23.0 1
Adenosine receptor A3
CHEMBL256
 Ki 6.68 6.68 207.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor Kd = 1.03 nM 8.99 Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazi... 25221664
Adenosine receptor A2a Kd = 2.24 nM 8.65 Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazi... 25221664
Adenosine receptor A2a Kd = 3.17 nM 8.5 Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazi... 25221664
Adenosine receptor A2a Kd = 5.04 nM 8.3 Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazi... 25221664
Adenosine receptor A2a EC50 = 5.86 nM 8.23 Agonist activity at human adenosine A2a receptor expressed in CHO cells assessed... 25221664
Adenosine receptor A2a Ki = 23.0 nM 7.64 Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamid... 25221664
Adenosine receptor A3 Ki = 207.0 nM 6.68 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... 25221664
Adenosine receptor A1 Ki = 500.0 nM 6.3 Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cell... 25221664

Literature References

PubMed DOI Target Context # Activities
25221664 10.1021/ml5002486 Adenosine receptor A2a 8
25221664 10.1021/ml5002486 Alpha-2A adrenergic receptor 4
25221664 10.1021/ml5002486 Unchecked 2
25221664 10.1021/ml5002486 Adenosine receptor A1 1
25221664 10.1021/ml5002486 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine