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Compound Detail

CHEMBL2419490

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CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2419490
Phase Preclinical
Structure Type MOL
InChI Key NEMHKCNXXRQYRF-UHFFFAOYSA-N
5
Targets
15
Activities
2
Assay Types
9
PK Parameters
20
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
2.30
ALogP
8
HBA
1
HBD
129.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N4O5S
MW 470.55
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.55

Activity Summary

IC50 13 meas. best 8.05
Ki 2 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2Y purinoceptor 12
CHEMBL2001
 IC50 8.05 7.1427 9.0 11
D(3) dopamine receptor
CHEMBL234
 Ki 5.55 5.55 2812.9 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.48 5.48 3300.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.04 5.04 9065.7 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.7 4.7 20000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2776.25 ng.hr.mL-1 Canis lupus familiaris
CL 0.75 mL.min-1.kg-1 Canis lupus familiaris
CL 12.0 mL.min-1.g-1 Canis lupus familiaris
F 100.0 % Canis lupus familiaris
Fu 0.0035 - Canis lupus familiaris
Fu 0.0035 - Canis lupus familiaris
T1/2 8.0 hr Canis lupus familiaris
T1/2 5.1 hr Canis lupus familiaris
T1/2 1.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2Y purinoceptor 12 IC50 = 9.0 nM 8.05 Displacement of [125I]AZ11931285 from human P2Y12 receptor expressed in CHOK1 ce... 24835983
P2Y purinoceptor 12 IC50 = 9.0 nM 8.05 Antagonist activity P2Y12 receptor in human washed platelets assessed as inhibit... 24835983
P2Y purinoceptor 12 IC50 = 11.0 nM 7.96 Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) expressed... 23899349
P2Y purinoceptor 12 IC50 = 14.0 nM 7.85 Displacement of [125I]AZ11931285 from human P2Y12 receptor expressed in CHOK1 ce... 24835983
P2Y purinoceptor 12 IC50 = 22.0 nM 7.66 Displacement of [125I]AZ11931285 from human P2Y12 receptor expressed in CHOK1 ce... 24835983
P2Y purinoceptor 12 IC50 = 25.0 nM 7.6 Antagonist activity at P2Y12 receptor (unknown origin) expressed in CHO cell mem... 23899349
P2Y purinoceptor 12 IC50 = 25.0 nM 7.6 Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of... 24835983
P2Y purinoceptor 12 IC50 = 44.0 nM 7.36 Displacement of [125I]AZ11931285 from human P2Y12 receptor expressed in CHOK1 ce... 24835983
D(3) dopamine receptor Ki = 2812.87 nM 5.55 PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentratio... -
P2Y purinoceptor 12 IC50 = 3200.0 nM 5.5 Antagonist activity at P2Y12 receptor in human whole blood assessed as inhibitio... 23899349
P2Y purinoceptor 12 IC50 = 3200.0 nM 5.5 Antagonist activity P2Y12 receptor in human blood assessed as inhibition of ADP-... 24835983
Cytochrome P450 2C9 IC50 = 3300.0 nM 5.48 Inhibition of human recombinant CYP2C9 23899349
P2Y purinoceptor 12 IC50 = 3600.0 nM 5.44 Antagonist activity at P2Y12 receptor in human platelet rich plasma 35033884
Muscarinic acetylcholine receptor M2 Ki = 9065.67 nM 5.04 PDSP Secondary Binding target: CHRM2 - Compounds are tested at 10 uM concentrati... -
Cytochrome P450 3A4 IC50 = 20000.0 nM 4.7 Inhibition of human recombinant CYP3A4 23899349

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724696 U2OS 24
- 10.6019/CHEMBL5724696 TERT-RPE1 12
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 Fibroblast 9
- 10.6019/CHEMBL4689842 U2OS 9
23899349 10.1021/jm400820m Canis familiaris 8
24835983 10.1016/j.bmcl.2014.04.001 P2Y purinoceptor 12 8
24835983 10.1016/j.bmcl.2014.04.001 Canis familiaris 6
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
23899349 10.1021/jm400820m No relevant target 3
23899349 10.1021/jm400820m P2Y purinoceptor 12 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 2
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL5209801 Apelin receptor 2

Data from ChEMBL 36 via Core Engine