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Compound Detail

CHEMBL2382435

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

Basic Information

ChEMBL ID CHEMBL2382435
Phase Preclinical
Structure Type MOL
InChI Key SHLPQUHKONZOAE-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.63
ALogP
5
HBA
1
HBD
68.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N2O3S
MW 354.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.23

Activity Summary

Ki 6 meas. best 7.65
IC50 2 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 7.65 7.65 22.5 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.94 6.94 115.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.67 6.67 214.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 6.52 6.52 302.0 1
Adenosine receptor A3
CHEMBL256
 Ki 6.42 6.42 382.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.41 6.41 389.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.25 6.25 558.0 1
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 22.5 nM 7.65 Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... 23631427
Adenosine receptor A2a Ki = 115.0 nM 6.94 Displacement of [3H]MSX2 from human recombinant adenosine A2A receptor expressed... 23631427
Adenosine receptor A1 Ki = 214.0 nM 6.67 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 23631427
Adenosine receptor A2b Ki = 302.0 nM 6.52 Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expres... 23631427
Adenosine receptor A3 Ki = 382.0 nM 6.42 Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expresse... 23631427
Amine oxidase [flavin-containing] B IC50 = 389.0 nM 6.41 Inhibition of recombinant human MAO-B expressed in baculovirus-infected insect c... 23631427
Adenosine receptor A2a Ki = 558.0 nM 6.25 Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membr... 23631427
Amine oxidase [flavin-containing] B IC50 = 1300.0 nM 5.89 Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions ... 23631427

Literature References

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

Data from ChEMBL 36 via Core Engine