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Compound Detail

CHEMBL3263056

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CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(Cl)nc3s1)c1c(O)ccc(Cl)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3263056
Phase Preclinical
Structure Type MOL
InChI Key SGRORDSPRIKCOQ-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

611.6
MW (Da)
7.88
ALogP
7
HBA
3
HBD
93.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32Cl2N6O2S
MW 611.60
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.27

Activity Summary

IC50 8 meas. best 9.92
Ki 3 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2Y purinoceptor 1
CHEMBL4315
 IC50 9.92 9.1625 0.1 4
P2Y purinoceptor 1
CHEMBL4315
 Ki 8.48 8.25 3.3 3
Rattus norvegicus
CHEMBL376
 IC50 6.89 6.89 130.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.89 6.89 130.0 1
Platelet
CHEMBL4296519
 IC50 6.89 6.89 130.0 1
P2X purinoceptor 1
CHEMBL2094
 IC50 6.75 6.75 180.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 812.2 ng.hr.mL-1 Rattus norvegicus
CL 10.0 mL.min-1.kg-1 Rattus norvegicus
CL 7.7 mL.min-1.kg-1 Macaca fascicularis
CL 4.0 mL.min-1.kg-1 Canis lupus familiaris
CL 10.4 mL.min-1.kg-1 Rattus norvegicus
F 36.0 % Rattus norvegicus
F 22.0 % Macaca fascicularis
F 27.0 % Canis lupus familiaris
F 36.0 % Rattus norvegicus
T1/2 9.9 hr Rattus norvegicus
T1/2 8.2 hr Macaca fascicularis
T1/2 9.4 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2Y purinoceptor 1 IC50 = 0.12 nM 9.92 Inhibition of P2Y1 receptor in human washed platelets assessed as decrease in 2-... 24767843
P2Y purinoceptor 1 IC50 = 0.12 nM 9.92 Antagonist activity at P2Y1 receptor in human platelets by FLIPR assay in presen... 24513044
P2Y purinoceptor 1 IC50 = 0.12 nM 9.92 Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM ... 24931384
P2Y purinoceptor 1 Ki = 3.3 nM 8.48 Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to id... -
P2Y purinoceptor 1 Ki = 6.8 nM 8.17 Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to id... -
P2Y purinoceptor 1 Ki = 8.0 nM 8.1 Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK2... 24767843
NON-PROTEIN TARGET IC50 = 130.0 nM 6.89 Antiplatelet activity in human platelet-rich plasma assessed as inhibition of AD... 24767843
Rattus norvegicus IC50 = 130.0 nM 6.89 Antithrombotic activity in po dosed pentobarbital anesthetized rat assessed as r... 24513044
Platelet IC50 = 130.0 nM 6.89 Inhibition of ADP-induced platelet aggregation in platelet-rich human plasma 24513044
P2Y purinoceptor 1 IC50 = 130.0 nM 6.89 Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed ... 24931384
P2X purinoceptor 1 IC50 = 180.0 nM 6.75 Antagonist activity at P2X1 receptor (unknown origin) by FLIPR assay 24513044

Literature References

PubMed DOI Target Context # Activities
24513044 10.1016/j.bmcl.2014.01.066 Rattus norvegicus 12
24767843 10.1016/j.bmcl.2014.04.011 Rattus norvegicus 5
24513044 10.1016/j.bmcl.2014.01.066 Blood 4
24513044 10.1016/j.bmcl.2014.01.066 Cynomolgus monkey 4
24513044 10.1016/j.bmcl.2014.01.066 Canis familiaris 4
24931384 10.1021/jm5006226 Rattus norvegicus 3
24513044 10.1016/j.bmcl.2014.01.066 Plasma 3
24513044 10.1016/j.bmcl.2014.01.066 Liver microsome 3
24513044 10.1016/j.bmcl.2014.01.066 Molecular identity unknown 3
24513044 10.1016/j.bmcl.2014.01.066 Oryctolagus cuniculus 3
24931384 10.1021/jm5006226 P2Y purinoceptor 1 2
24767843 10.1016/j.bmcl.2014.04.011 P2Y purinoceptor 1 2
24931384 10.1021/jm5006226 Liver microsome 2
24513044 10.1016/j.bmcl.2014.01.066 No relevant target 2
24767843 10.1016/j.bmcl.2014.04.011 Plasma 2
24767843 10.1016/j.bmcl.2014.04.011 Liver microsome 2
24513044 10.1016/j.bmcl.2014.01.066 Voltage-gated inwardly rectifying potassium channel KCNH2 1
24931384 10.1021/jm5006226 Voltage-gated inwardly rectifying potassium channel KCNH2 1
24513044 10.1016/j.bmcl.2014.01.066 P2Y purinoceptor 2 1
24513044 10.1016/j.bmcl.2014.01.066 P2Y purinoceptor 12 1

Data from ChEMBL 36 via Core Engine