Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4082045

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2ccc(C(=O)Nc3nnn[nH]3)o2)c(=O)[nH]c1=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082045
Phase Preclinical
Structure Type MOL
InChI Key PVKNPGQAFNALOI-UHFFFAOYSA-N
2
Targets
9
Activities
3
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

537.6
MW (Da)
4.59
ALogP
8
HBA
3
HBD
134.5
PSA (Ų)
0.27
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 C28H23N7O3S
MW 537.61
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.17

Activity Summary

Ki 6 meas. best 7.66
IC50 2 meas. best 7.24
Kd 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2Y purinoceptor 2
CHEMBL4398
 Kd 7.8 7.8 15.8 1
P2Y purinoceptor 2
CHEMBL4398
 Ki 7.66 6.9067 21.9 6
P2Y purinoceptor 2
CHEMBL4398
 IC50 7.24 7.24 57.4 1
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 75.0 mL.min-1.kg-1 Rattus norvegicus
F - % Rattus norvegicus
T1/2 2.12 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2Y purinoceptor 2 Kd = 15.85 nM 7.8 Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as i... 28958619
P2Y purinoceptor 2 Ki = 21.88 nM 7.66 Displacement of (E)-2-((5-(7-Chloro-2-((3-((2-(6-(2-(4-(2-(5,5-difluoro-7-(thiop... 29558126
P2Y purinoceptor 2 Ki = 32.36 nM 7.49 Displacement of 2-((5-(7-chloro-2-((3-((2-(5-(3-(5,5-difluoro-7,9-dimethyl-5H-4l... 39015271
P2Y purinoceptor 2 Ki = 35.48 nM 7.45 Displacement of N-(2-(3-((7-Chloro-4-(1-methyl-2-oxo-4-thioxo-1,2,3,4-tetrahydro... 29558126
P2Y purinoceptor 2 Ki = 41.69 nM 7.38 Displacement of (E)-2-((5-(7-Chloro-2-((3-((2-(6-(3-(5,5-difluoro-7,9-dimethyl-5... 29558126
P2Y purinoceptor 2 Ki = 47.86 nM 7.32 Displacement of N-(2-(2-(2-(3-((7-Chloro-4-(1-methyl-2-oxo-4-thioxo-1,2,3,4-tetr... 29558126
P2Y purinoceptor 2 IC50 = 57.4 nM 7.24 Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells asses... 31727469
Unchecked IC50 = 1000.0 nM 6.0 Antagonist activity at ATP gamma S induced mucin in Normal human bronchial epith... 27413802
P2Y purinoceptor 2 Ki = 72443.6 nM 4.14 Displacement of (E)-N6-(5-(bis(4-chlorophenyl)methyl)thiazol-2-yl)-N2-(6-(2-(4-(... 39015271

Literature References

PubMed DOI Target Context # Activities
29558126 10.1021/acs.jmedchem.8b00139 P2Y purinoceptor 2 6
28938069 10.1021/acs.jmedchem.7b00854 Unchecked 5
28958619 10.1016/j.bmcl.2017.09.043 Rattus norvegicus 4
31727469 10.1016/j.ejmech.2019.111789 Uracil nucleotide/cysteinyl leukotriene receptor 2
39015271 10.1021/acsmedchemlett.4c00211 P2Y purinoceptor 2 2
28938069 10.1021/acs.jmedchem.7b00854 P2Y purinoceptor 2 1
28958619 10.1016/j.bmcl.2017.09.043 P2Y purinoceptor 2 1
31727469 10.1016/j.ejmech.2019.111789 P2Y purinoceptor 2 1
27413802 10.1021/acs.jmedchem.5b01972 Unchecked 1

Data from ChEMBL 36 via Core Engine