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Compound Detail

CHEMBL1321988

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S=C=Nc1cccc(NC(=S)NCCCCNC(=S)Nc2cccc(N=C=S)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1321988
Phase Preclinical
Structure Type MOL
InChI Key QOHNRGHTJPFMSL-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

472.7
MW (Da)
5.21
ALogP
6
HBA
4
HBD
72.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N6S4
MW 472.69
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.05

Activity Summary

IC50 9 meas. best 7.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2Y purinoceptor 6
CHEMBL4714
 IC50 7.63 7.0925 23.4 8
P2Y purinoceptor 6
CHEMBL3543
 IC50 7.01 7.01 98.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2Y purinoceptor 6 IC50 = 23.42 nM 7.63 Inhibition of P2Y6R (unknown origin) expressed in HEK293 cells assessed as decre... 38959216
P2Y purinoceptor 6 IC50 = 27.47 nM 7.56 Antagonist activity at human P2Y6R expressed in HEK293 cells assessed as inhibit... 37078976
P2Y purinoceptor 6 IC50 = 37.0 nM 7.43 Antagonist activity at P2Y6 receptor (unknown origin) 29254895
P2Y purinoceptor 6 IC50 = 37.0 nM 7.43 Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells asses... 33831560
P2Y purinoceptor 6 IC50 = 37.0 nM 7.43 Antagonist activity at human P2Y6R expressed in human 1321N1 cells assessed as i... 36089113
P2Y purinoceptor 6 IC50 = 37.0 nM 7.43 Antagonist activity at human P2Y6 27413802
P2Y purinoceptor 6 IC50 = 37.0 nM 7.43 Antagonist activity at human P2Y6R expressed in human 1321N1 cells assessed as i... 37078976
P2Y purinoceptor 6 IC50 = 98.0 nM 7.01 Antagonist activity at rat P2Y6 receptor expressed in human 1321N1 cells assesse... 33831560
P2Y purinoceptor 6 IC50 = 39450.0 nM 4.4 Antagonist activity at human P2Y6R expressed in HEK293 cells assessed as inhibit... 36394994

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 9
- 10.6019/CHEMBL4689842 Fibroblast 9
- 10.6019/CHEMBL4689842 U2OS 8
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2
- 10.6019/CHEMBL5209801 Apelin receptor 2
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2
33831560 10.1016/j.bmcl.2021.128008 P2Y purinoceptor 6 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 2

Data from ChEMBL 36 via Core Engine