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Compound Detail

CHEMBL602722

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CCOC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL602722
Phase Preclinical
Structure Type MOL
InChI Key QLDONWGCRXGAIQ-UHFFFAOYSA-N
4
Targets
17
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

386.9
MW (Da)
5.26
ALogP
5
HBA
1
HBD
68.3
PSA (Ų)
0.61
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15ClN2O3S
MW 386.86
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.64

Activity Summary

EC50 13 meas. best 6.97
IC50 2 meas. best 5.51
Ki 2 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.97 5.781 108.0 10
Adenosine receptor A3
CHEMBL256
 Ki 6.31 6.31 487.0 1
Adenosine receptor A1
CHEMBL318
 Ki 6.0 6.0 1000.0 1
BJ
CHEMBL614358
 EC50 5.9 5.5167 1258.0 3
Unchecked
CHEMBL612545
 IC50 5.51 5.445 3060.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 108.0 nM 6.97 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Adenosine receptor A3 Ki = 487.0 nM 6.31 Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cel... 20188574
Adenosine receptor A1 Ki = 1000.0 nM 6.0 Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane 20188574
BJ EC50 = 1258.0 nM 5.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 1277.0 nM 5.89 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 1446.0 nM 5.84 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 1760.0 nM 5.75 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 1760.0 nM 5.75 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Confirm Activators of 5... -
Unchecked EC50 = 1948.0 nM 5.71 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Unchecked EC50 = 1948.0 nM 5.71 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose HTS Response to Identify Inhibito... -
Unchecked EC50 = 2323.0 nM 5.63 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 2323.0 nM 5.63 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Unchecked IC50 = 3060.0 nM 5.51 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked EC50 = 3255.0 nM 5.49 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 4160.0 nM 5.38 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked EC50 = 5296.0 nM 5.28 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
BJ EC50 = 15561.0 nM 4.81 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Literature References

PubMed DOI Target Context # Activities
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A2b 2
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A2a 2
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A1 2
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine