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Compound Detail

CHEMBL2380386

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COc1cccc(CCC(=O)Nc2nc3ccccc3c(=O)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2380386
Phase Preclinical
Structure Type MOL
InChI Key YPRGLOMMHZBVJQ-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
3.24
ALogP
5
HBA
1
HBD
68.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2O3S
MW 340.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.29

Activity Summary

Ki 6 meas. best 7.19
IC50 2 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 7.19 7.19 64.9 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.02 7.02 95.3 1
Adenosine receptor A3
CHEMBL256
 Ki 6.76 6.76 173.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 6.65 6.65 225.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.53 6.53 294.0 1
Adenosine receptor A1
CHEMBL318
 Ki 6.43 6.43 367.0 1
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 6.21 6.21 621.0 1
Adenosine receptor A1
CHEMBL226
 Ki 5.86 5.86 1370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 64.9 nM 7.19 Displacement of [3H]MSX2 from human recombinant adenosine A2A receptor expressed... 23631427
Amine oxidase [flavin-containing] B IC50 = 95.3 nM 7.02 Inhibition of recombinant human MAO-B expressed in baculovirus-infected insect c... 23631427
Adenosine receptor A3 Ki = 173.0 nM 6.76 Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expresse... 23631427
Adenosine receptor A2b Ki = 225.0 nM 6.65 Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expres... 23631427
Adenosine receptor A2a Ki = 294.0 nM 6.53 Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membr... 23631427
Adenosine receptor A1 Ki = 367.0 nM 6.43 Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... 23631427
Amine oxidase [flavin-containing] B IC50 = 621.0 nM 6.21 Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions ... 23631427
Adenosine receptor A1 Ki = 1370.0 nM 5.86 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 23631427

Literature References

PubMed DOI Target Context # Activities
23631427 10.1021/jm400336x Unchecked 5
23631427 10.1021/jm400336x Amine oxidase [flavin-containing] B 3
23631427 10.1021/jm400336x Adenosine receptor A2a 2
23631427 10.1021/jm400336x Adenosine receptor A1 2
23631427 10.1021/jm400336x Adenosine receptor A3 1
23631427 10.1021/jm400336x Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine