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Compound Detail

CHEMBL4104819

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Nc1sc(-c2ccc(C(=O)NCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4104819
Phase Preclinical
Structure Type MOL
InChI Key XLCQNEBOQXQNGA-IYRWRCLLSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

815.9
MW (Da)
6.07
ALogP
13
HBA
6
HBD
197.7
PSA (Ų)
0.05
QED
4
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H40F3N7O6S
MW 815.88
Aromatic Rings 6
Heavy Atoms 58
NP-Likeness -0.22

Activity Summary

EC50 12 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 EC50 8.34 6.86 4.6 4
Adenosine receptor A1
CHEMBL226
 EC50 7.37 6.8875 42.7 4
Adenosine receptor A2a
CHEMBL251
 EC50 6.41 6.025 389.1 2
Adenosine receptor A3
CHEMBL256
 EC50 6.1 6.02 794.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b EC50 = 4.571 nM 8.34 Agonist activity at human A2B receptor expressed in Flp-In-CHO cells assessed as... 35729775
Adenosine receptor A2b EC50 = 10.23 nM 7.99 Agonist activity at A2BR in human NHVCF cells assessed as cAMP accumulation incu... 35729775
Adenosine receptor A1 EC50 = 42.66 nM 7.37 Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibiti... 29446948
Adenosine receptor A1 EC50 = 57.54 nM 7.24 Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as ... 35729775
Adenosine receptor A2b EC50 = 95.5 nM 7.02 Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibit... 29446948
Adenosine receptor A1 EC50 = 123.03 nM 6.91 Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracel... 29446948
Adenosine receptor A2a EC50 = 389.05 nM 6.41 Agonist activity at human A2A receptor expressed in Flp-In-CHO cells assessed as... 35729775
Adenosine receptor A3 EC50 = 794.33 nM 6.1 Agonist activity at human A3AR expressed in FlpIn-CHO cells assessed as inhibiti... 29446948
Adenosine receptor A1 EC50 = 933.25 nM 6.03 Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as ... 35729775
Adenosine receptor A3 EC50 = 1148.15 nM 5.94 Agonist activity at human A3 receptor expressed in Flp-In-CHO cells assessed as ... 35729775
Adenosine receptor A2a EC50 = 2290.87 nM 5.64 Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibi... 29446948
Adenosine receptor A2b EC50 = 81283.05 nM 4.09 Agonist activity at A2BR in human NHVCF cells assessed as cAMP accumulation incu... 35729775

Literature References

PubMed DOI Target Context # Activities
29446948 10.1021/acs.jmedchem.8b00047 Adenosine receptor A1 6
35729775 10.1021/acs.jmedchem.2c00320 Adenosine receptor A1 6
29939744 10.1021/acs.jmedchem.8b00435 Adenosine receptor A1 4
29446948 10.1021/acs.jmedchem.8b00047 Adenosine receptor A2a 3
29446948 10.1021/acs.jmedchem.8b00047 Adenosine receptor A2b 3
29446948 10.1021/acs.jmedchem.8b00047 Adenosine receptor A3 3
35729775 10.1021/acs.jmedchem.2c00320 Adenosine receptor A2b 3
35729775 10.1021/acs.jmedchem.2c00320 Adenosine receptor A2a 1
35729775 10.1021/acs.jmedchem.2c00320 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine