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Compound Detail

CHEMBL2333770

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CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2333770
Phase Preclinical
Structure Type MOL
InChI Key AHFLGPTXSIRAQK-UHFFFAOYSA-N
7
Targets
20
Activities
2
Assay Types
22
PK Parameters
20
Publications
0
Known Names

Molecular Properties

445.4
MW (Da)
6.71
ALogP
4
HBA
2
HBD
72.5
PSA (Ų)
0.46
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 C23H22F3N3O3
MW 445.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.60

Activity Summary

IC50 14 meas. best 7.54
Ki 6 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2Y purinoceptor 1
CHEMBL4315
 Ki 8.22 8.22 6.0 5
P2Y purinoceptor 1
CHEMBL4315
 IC50 7.54 6.4329 29.0 7
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.68 5.32 2100.0 2
Platelet
CHEMBL4296519
 IC50 5.68 5.68 2100.0 1
Unchecked
CHEMBL612545
 IC50 5.52 5.52 3030.0 1
P2Y purinoceptor 14
CHEMBL4518
 Ki 5.46 5.46 3500.0 1
Plasma
CHEMBL613450
 IC50 5.26 5.26 5537.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 5.16 5.16 7000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 7082.5 ng.hr.mL-1 Rattus norvegicus
AUC 75.28 ng.hr.mL-1 Rattus norvegicus
CL 13.0 mL.min-1.kg-1 Rattus norvegicus
CL 16.0 mL.min-1.kg-1 Rattus norvegicus
CL 16.0 mL.min-1.kg-1 Rattus norvegicus
CL 13.0 mL.min-1.kg-1 Rattus norvegicus
CL 16.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 5830.0 nM Rattus norvegicus
Cmax 160.0 nM Rattus norvegicus
F 18.0 % Rattus norvegicus
F 7.0 % Rattus norvegicus
F 7.0 % Rattus norvegicus
F 18.0 % Rattus norvegicus
F 7.0 % Rattus norvegicus
Fu 0.002 - Homo sapiens
T1/2 1.43 hr Rattus norvegicus
T1/2 15.4 hr Rattus norvegicus
T1/2 15.0 hr Rattus norvegicus
T1/2 15.4 hr Rattus norvegicus
T1/2 1.4 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus
Tmax 0.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2Y purinoceptor 1 Ki = 6.0 nM 8.22 Inhibition of human P2Y1 assessed as inhibition constant 27413802
P2Y purinoceptor 1 Ki = 6.0 nM 8.22 Antagonist activity at human P2Y1 receptor assessed as inhibition constant 34355177
P2Y purinoceptor 1 Ki = 6.0 nM 8.22 Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cell... 24164581
P2Y purinoceptor 1 Ki = 6.0 nM 8.22 Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK2... 23368907
P2Y purinoceptor 1 Ki = 6.0 nM 8.22 Binding affinity to human P2Y1 receptor 23602442
P2Y purinoceptor 1 IC50 = 29.0 nM 7.54 Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM ... 24164581
P2Y purinoceptor 1 IC50 = 220.0 nM 6.66 Inhibition of P2Y1R (unknown origin) expressed in HEK293 cells assessed as decre... 38959216
P2Y purinoceptor 1 IC50 = 280.0 nM 6.55 Antagonist activity at P2Y1 (unknown origin) expressed in human 1321N1 cells ass... 30223118
P2Y purinoceptor 1 IC50 = 350.0 nM 6.46 Antagonist activity at human P2Y1R expressed in HEK293 cells assessed as inhibit... 36394994
P2Y purinoceptor 1 IC50 = 350.0 nM 6.46 Antagonist activity at human P2Y1R expressed in HEK293 cells assessed as inhibit... 37078976
Platelet IC50 = 2100.0 nM 5.68 Inhibition of ADP-induced platelet aggregation in human platelet rich plasma 23368907
NON-PROTEIN TARGET IC50 = 2100.0 nM 5.68 Antiplatelet activity against platelet (unknown origin) assessed as inhibition o... 23602442
P2Y purinoceptor 1 IC50 = 2100.0 nM 5.68 Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed ... 24164581
P2Y purinoceptor 1 IC50 = 2100.0 nM 5.68 Inhibition of human P2Y1 27413802
Unchecked IC50 = 3030.0 nM 5.52 Antagonist activity at P2Y1 in rabbit platelet-rich plasma assessed as inhibitio... 33307675
P2Y purinoceptor 14 Ki = 3500.0 nM 5.46 Inhibition of human P2Y14 receptor 23368907
Plasma IC50 = 5537.0 nM 5.26 Antiplatelet activity in rabbit platelet-rich plasma assessed as inhibition of A... 33307675
SARS-CoV-2 IC50 = 7000.0 nM 5.16 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
SARS-CoV-2 IC50 = 7000.0 nM 5.16 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
NON-PROTEIN TARGET IC50 = 11000.0 nM 4.96 Antiplatelet activity in human platelet-rich plasma assessed as inhibition of AD... 24767843

Literature References

PubMed DOI Target Context # Activities
23368907 10.1021/jm301708u Rattus norvegicus 39
27413802 10.1021/acs.jmedchem.5b01972 ADMET 8
23368907 10.1021/jm301708u Plasma 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
23602442 10.1016/j.bmcl.2013.03.125 Rattus norvegicus 4
24164581 10.1021/jm4013906 P2Y purinoceptor 1 3
23602442 10.1016/j.bmcl.2013.03.125 Serum 3
- 10.6019/CHEMBL4495565 ADMET 2
27413802 10.1021/acs.jmedchem.5b01972 P2Y purinoceptor 1 2
23602442 10.1016/j.bmcl.2013.03.125 No relevant target 2
- 10.6019/CHEMBL4495565 Vero C1008 2
30223118 10.1016/j.ejmech.2018.09.014 P2Y purinoceptor 1 2
23368907 10.1021/jm301708u Liver microsomes 2
23368907 10.1021/jm301708u P2Y purinoceptor 2 1
23368907 10.1021/jm301708u Platelet 1
38959216 10.1021/acs.jmedchem.4c00699 P2Y purinoceptor 1 1
23368907 10.1021/jm301708u P2Y purinoceptor 1 1
23368907 10.1021/jm301708u P2Y purinoceptor 11 1
23602442 10.1016/j.bmcl.2013.03.125 Caco-2 1
23602442 10.1016/j.bmcl.2013.03.125 P2Y purinoceptor 1 1

Data from ChEMBL 36 via Core Engine