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Compound Detail

CHEMBL2382420

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Cc1ccc2nc(NC(=O)CCCc3ccccc3)sc(=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2382420
Phase Preclinical
Structure Type MOL
InChI Key VQQSHXDVKOUEBL-UHFFFAOYSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
3.93
ALogP
4
HBA
1
HBD
59.1
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 C19H18N2O2S
MW 338.43
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.32

Activity Summary

Ki 5 meas. best 7.01
IC50 2 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.03 7.03 94.0 1
Adenosine receptor A1
CHEMBL318
 Ki 7.01 7.01 98.3 1
Adenosine receptor A3
CHEMBL256
 Ki 6.83 6.83 147.0 1
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 6.49 6.49 325.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 6.39 6.39 408.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.0 6.0 1000.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 5.22 5.22 6060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 94.0 nM 7.03 Inhibition of recombinant human MAO-B expressed in baculovirus-infected insect c... 23631427
Adenosine receptor A1 Ki = 98.3 nM 7.01 Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... 23631427
Adenosine receptor A3 Ki = 147.0 nM 6.83 Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expresse... 23631427
Amine oxidase [flavin-containing] B IC50 = 325.0 nM 6.49 Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions ... 23631427
Adenosine receptor A2b Ki = 408.0 nM 6.39 Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expres... 23631427
Adenosine receptor A1 Ki = 1000.0 nM 6.0 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 23631427
Adenosine receptor A2a Ki = 6060.0 nM 5.22 Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membr... 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