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Compound Detail

CHEMBL603129

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CCOC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL603129
Phase Preclinical
Structure Type MOL
InChI Key VMTZCTQCFMWSEO-UHFFFAOYSA-N
7
Targets
13
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
4.61
ALogP
5
HBA
1
HBD
68.3
PSA (Ų)
0.68
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 C19H16N2O3S
MW 352.42
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.42

Activity Summary

EC50 7 meas. best 6.7
Ki 4 meas. best 7.14
IC50 2 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 7.14 7.14 72.9 1
Unchecked
CHEMBL612545
 EC50 6.7 5.83 198.0 4
Adenosine receptor A3
CHEMBL256
 Ki 6.69 6.69 206.0 1
J774.A1
CHEMBL614040
 IC50 6.67 6.67 214.9 1
Adenosine receptor A2b
CHEMBL255
 Ki 6.41 6.41 391.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 5.79 5.79 1640.0 1
BJ
CHEMBL614358
 EC50 5.38 5.0967 4118.0 3
Unchecked
CHEMBL612545
 IC50 4.17 4.17 68300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 72.9 nM 7.14 Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane 20188574
Unchecked EC50 = 198.0 nM 6.7 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Adenosine receptor A3 Ki = 206.0 nM 6.69 Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cel... 20188574
J774.A1 IC50 = 214.9 nM 6.67 PUBCHEM_BIOASSAY: Confirmation of image-based Screening Assay for Inhibitors of ... -
Adenosine receptor A2b Ki = 391.0 nM 6.41 Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO c... 20188574
Unchecked EC50 = 1378.0 nM 5.86 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 1409.0 nM 5.85 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Adenosine receptor A2a Ki = 1640.0 nM 5.79 Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membr... 20188574
BJ EC50 = 4118.0 nM 5.38 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 7175.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 12337.0 nM 4.91 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 17094.0 nM 4.77 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked IC50 = 68300.0 nM 4.17 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -

Literature References

PubMed DOI Target Context # Activities
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A3 1
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A2b 1
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A2a 1
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine