lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(-c2cc3ccccc3o2)[nH]c2c(-c3ccccn3)cnn12
InChIKey: CQRQALDJXMRVFF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Biochemical Assay for CK2 Activity: Purified CK2a2 (NP_001887; human full-length protein, GST tagged) from insect cells (final concentration 1.2 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and CK2 sub [RRRDDDSDDD] (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 328.33, ALogP 3.5, HBA 5, HBD 1, PSA 76.19, QED 0.54
Compound (SMILES): CCOC(=O)Cc1cc(=O)n2nc(-c3ccccc3)c(-c3ccccc3)c2[nH]1
InChIKey: OISGGHMAUKHGMH-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Kinase Luminescence Assay: Table 1: One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in solution following kinase reaction. The assay is carried out in a 96-well plate format and is performed by adding a volume of Kinase-Glo Reagent (Promega, catalog #V3771) equal to the volume of solution in the well of a completed kinase reaction. Kinase-Glo reagent contains Luciferase and its substrate. After addition to a kinase reaction it allows to measure luminescence. The amount of ATP left in solution at the time of Kinase-Glo Plus addition is directly proportional to the luminescence that is measured in each well, and inversely correlated with kinase activity.Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 μg of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 3.46, HBA 5, HBD 1, PSA 76.46, QED 0.54
Compound (SMILES): Cc1cc(=O)n2nc(C)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: UYPCVFBHDSUYSS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.72, ALogP 2.96, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Cc1nn2c(=O)c3c([nH]c2c1-c1ccc(Cl)cc1)CCC3
InChIKey: UCNZBUKKRNGBSJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.76, ALogP 3.14, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CCCc1cc(=O)n2nc(C)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: PPACHXJPCSORHE-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Kinase Luminescence Assay: Table 1: One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in solution following kinase reaction. The assay is carried out in a 96-well plate format and is performed by adding a volume of Kinase-Glo Reagent (Promega, catalog #V3771) equal to the volume of solution in the well of a completed kinase reaction. Kinase-Glo reagent contains Luciferase and its substrate. After addition to a kinase reaction it allows to measure luminescence. The amount of ATP left in solution at the time of Kinase-Glo Plus addition is directly proportional to the luminescence that is measured in each well, and inversely correlated with kinase activity.Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 μg of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.78, ALogP 3.6, HBA 3, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MINMDCMSHDBHKG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Inhibition of human PAR4 expressed in HEK293 cells assessed as Ala-(L-4-F-Phe)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-induced inhibition of calcium mobilization preincubated for 30 mins followed by Ala-(L-4-F-Phe)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly stimulation by FLIPR method
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 513.6, ALogP 4.4, HBA 12, HBD 0, PSA 96.38, QED 0.31
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccc(Cl)cc3)cc2[nH]1
InChIKey: OHQFWCMJFWAHQO-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 259.7, ALogP 2.65, HBA 3, HBD 1, PSA 50.16, QED 0.73
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KEEBLYWBELVGPQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 561.65, ALogP 5.63, HBA 11, HBD 0, PSA 104.22, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(-c3ccccc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: RROGCGMHOWNSLD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Platelet Aggregation (PRP) Assay : The ability of the compounds of the current invention to inhibit platelet aggregation induced by gamma-thrombin was tested in a 96-well microplate aggregation assay format. Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM. Data was collected with SOFTMAX 4.71 software. The plate also included an untreated control sample which served as ODmax, while buffer containing no platelets was the ODmin. Platelet aggregation was determined by subtracting the ODmax from the ODmin for the 100% aggregation value. In experimental samples, the observed transmission was subtracted from the minimum value and then compared to the 100% aggregation value to determine the percentage aggregation. IC50 values are determined using Excel Fit software. The aggregation assays were also employed to test the selectivity of the compound against other platelet receptors by using SFFLRR for PAR1, collagen (Chrono-Log, Havertown, Pa.) for collagen receptors, ADP for P2Y1 and P2Y12 and U46619 (Cayman Chemical, Ann Arbor, Mich.) for thromboxane receptors.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 490.57, ALogP 5.92, HBA 10, HBD 0, PSA 83.91, QED 0.27
Compound (SMILES): Cc1cc(=O)n2nc(C)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: UYPCVFBHDSUYSS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.72, ALogP 2.96, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Cc1nn2c(=O)c3c([nH]c2c1-c1ccc(Cl)cc1)CCC3
InChIKey: UCNZBUKKRNGBSJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 299.76, ALogP 3.14, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MINMDCMSHDBHKG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of PAR1 in human whole blood assessed as inhibition of PAR1 AP (Ala-Phe (4fluro) Arg-Cha-homo Arg-Tyr-NH2)-induced platelet aggregation preincubated for 10 mins followed by PAR1 AP (Ala-Phe (4fluro) Arg-Cha-homo Arg-Tyr-NH2) stimulation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.6, ALogP 4.4, HBA 12, HBD 0, PSA 96.38, QED 0.31
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccc(Cl)cc3)cc2[nH]1
InChIKey: OHQFWCMJFWAHQO-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells incubated for 10 mins using MBP protein by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 259.7, ALogP 2.65, HBA 3, HBD 1, PSA 50.16, QED 0.73
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KEEBLYWBELVGPQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 561.65, ALogP 5.63, HBA 11, HBD 0, PSA 104.22, QED 0.24
Compound (SMILES): Cc1cc(=O)n2nc(C)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: UYPCVFBHDSUYSS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 273.72, ALogP 2.96, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Cc1nn2c(=O)c3c([nH]c2c1-c1ccc(Cl)cc1)CCC3
InChIKey: UCNZBUKKRNGBSJ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.76, ALogP 3.14, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MINMDCMSHDBHKG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 513.6, ALogP 4.4, HBA 12, HBD 0, PSA 96.38, QED 0.31
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccc(Cl)cc3)cc2[nH]1
InChIKey: OHQFWCMJFWAHQO-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Kinase Luminescence Assay: Table 1: One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in solution following kinase reaction. The assay is carried out in a 96-well plate format and is performed by adding a volume of Kinase-Glo Reagent (Promega, catalog #V3771) equal to the volume of solution in the well of a completed kinase reaction. Kinase-Glo reagent contains Luciferase and its substrate. After addition to a kinase reaction it allows to measure luminescence. The amount of ATP left in solution at the time of Kinase-Glo Plus addition is directly proportional to the luminescence that is measured in each well, and inversely correlated with kinase activity.Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 μg of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 259.7, ALogP 2.65, HBA 3, HBD 1, PSA 50.16, QED 0.73
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KEEBLYWBELVGPQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 561.65, ALogP 5.63, HBA 11, HBD 0, PSA 104.22, QED 0.24
Compound (SMILES): Cc1cc(=O)n2nc(C)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: UYPCVFBHDSUYSS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 273.72, ALogP 2.96, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Cc1nn2c(=O)c3c([nH]c2c1-c1ccc(Cl)cc1)CCC3
InChIKey: UCNZBUKKRNGBSJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified full-length human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 299.76, ALogP 3.14, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MINMDCMSHDBHKG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Binding affinity to PAR4 (unknown origin) assessed as saturation binding
Measurement: Kd = 0.098 nM (pChEMBL 10.010000228881836)
Descriptors: MW 513.6, ALogP 4.4, HBA 12, HBD 0, PSA 96.38, QED 0.31
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccc(Cl)cc3)cc2[nH]1
InChIKey: OHQFWCMJFWAHQO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 259.7, ALogP 2.65, HBA 3, HBD 1, PSA 50.16, QED 0.73
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KEEBLYWBELVGPQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 561.65, ALogP 5.63, HBA 11, HBD 0, PSA 104.22, QED 0.24
Compound (SMILES): Cc1cc(=O)n2nc(C)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: UYPCVFBHDSUYSS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.72, ALogP 2.96, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Cc1nn2c(=O)c3c([nH]c2c1-c1ccc(Cl)cc1)CCC3
InChIKey: UCNZBUKKRNGBSJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 299.76, ALogP 3.14, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MINMDCMSHDBHKG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Binding affinity to PAR4 (unknown origin) assessed as association constant
Measurement: Kd = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 513.6, ALogP 4.4, HBA 12, HBD 0, PSA 96.38, QED 0.31
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccc(Cl)cc3)cc2[nH]1
InChIKey: OHQFWCMJFWAHQO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.7, ALogP 2.65, HBA 3, HBD 1, PSA 50.16, QED 0.73
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KEEBLYWBELVGPQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin)
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 561.65, ALogP 5.63, HBA 11, HBD 0, PSA 104.22, QED 0.24
Compound (SMILES): Cc1cc(=O)n2nc(C)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: UYPCVFBHDSUYSS-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Kinase Luminescence Assay: Table 1: One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in solution following kinase reaction. The assay is carried out in a 96-well plate format and is performed by adding a volume of Kinase-Glo Reagent (Promega, catalog #V3771) equal to the volume of solution in the well of a completed kinase reaction. Kinase-Glo reagent contains Luciferase and its substrate. After addition to a kinase reaction it allows to measure luminescence. The amount of ATP left in solution at the time of Kinase-Glo Plus addition is directly proportional to the luminescence that is measured in each well, and inversely correlated with kinase activity.Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 μg of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.72, ALogP 2.96, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Cc1nn2c(=O)c3c([nH]c2c1-c1ccc(Cl)cc1)CCC3
InChIKey: UCNZBUKKRNGBSJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Kinase Luminescence Assay: Table 1: One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in solution following kinase reaction. The assay is carried out in a 96-well plate format and is performed by adding a volume of Kinase-Glo Reagent (Promega, catalog #V3771) equal to the volume of solution in the well of a completed kinase reaction. Kinase-Glo reagent contains Luciferase and its substrate. After addition to a kinase reaction it allows to measure luminescence. The amount of ATP left in solution at the time of Kinase-Glo Plus addition is directly proportional to the luminescence that is measured in each well, and inversely correlated with kinase activity.Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 μg of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.76, ALogP 3.14, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MINMDCMSHDBHKG-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 513.6, ALogP 4.4, HBA 12, HBD 0, PSA 96.38, QED 0.31
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccc(Cl)cc3)cc2[nH]1
InChIKey: OHQFWCMJFWAHQO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.7, ALogP 2.65, HBA 3, HBD 1, PSA 50.16, QED 0.73
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KEEBLYWBELVGPQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX® Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM.
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 561.65, ALogP 5.63, HBA 11, HBD 0, PSA 104.22, QED 0.24
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MINMDCMSHDBHKG-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 513.6, ALogP 4.4, HBA 12, HBD 0, PSA 96.38, QED 0.31
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccc(Cl)cc3)cc2[nH]1
InChIKey: OHQFWCMJFWAHQO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.7, ALogP 2.65, HBA 3, HBD 1, PSA 50.16, QED 0.73
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KEEBLYWBELVGPQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Platelet Aggregation (PRP) Assay : The ability of the compounds of the current invention to inhibit platelet aggregation induced by gamma-thrombin was tested in a 96-well microplate aggregation assay format. Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM. Data was collected with SOFTMAX 4.71 software. The plate also included an untreated control sample which served as ODmax, while buffer containing no platelets was the ODmin. Platelet aggregation was determined by subtracting the ODmax from the ODmin for the 100% aggregation value. In experimental samples, the observed transmission was subtracted from the minimum value and then compared to the 100% aggregation value to determine the percentage aggregation. IC50 values are determined using Excel Fit software. The aggregation assays were also employed to test the selectivity of the compound against other platelet receptors by using SFFLRR for PAR1, collagen (Chrono-Log, Havertown, Pa.) for collagen receptors, ADP for P2Y1 and P2Y12 and U46619 (Cayman Chemical, Ann Arbor, Mich.) for thromboxane receptors.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 561.65, ALogP 5.63, HBA 11, HBD 0, PSA 104.22, QED 0.24
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MINMDCMSHDBHKG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 513.6, ALogP 4.4, HBA 12, HBD 0, PSA 96.38, QED 0.31
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccc(Cl)cc3)cc2[nH]1
InChIKey: OHQFWCMJFWAHQO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.7, ALogP 2.65, HBA 3, HBD 1, PSA 50.16, QED 0.73
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KEEBLYWBELVGPQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 561.65, ALogP 5.63, HBA 11, HBD 0, PSA 104.22, QED 0.24
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MINMDCMSHDBHKG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 513.6, ALogP 4.4, HBA 12, HBD 0, PSA 96.38, QED 0.31
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccc(Cl)cc3)cc2[nH]1
InChIKey: OHQFWCMJFWAHQO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 259.7, ALogP 2.65, HBA 3, HBD 1, PSA 50.16, QED 0.73
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KEEBLYWBELVGPQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 561.65, ALogP 5.63, HBA 11, HBD 0, PSA 104.22, QED 0.24
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MINMDCMSHDBHKG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 513.6, ALogP 4.4, HBA 12, HBD 0, PSA 96.38, QED 0.31
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccc(Cl)cc3)cc2[nH]1
InChIKey: OHQFWCMJFWAHQO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 259.7, ALogP 2.65, HBA 3, HBD 1, PSA 50.16, QED 0.73
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MINMDCMSHDBHKG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 513.6, ALogP 4.4, HBA 12, HBD 0, PSA 96.38, QED 0.31
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MINMDCMSHDBHKG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin)
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 513.6, ALogP 4.4, HBA 12, HBD 0, PSA 96.38, QED 0.31
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MINMDCMSHDBHKG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 513.6, ALogP 4.4, HBA 12, HBD 0, PSA 96.38, QED 0.31
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MINMDCMSHDBHKG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 513.6, ALogP 4.4, HBA 12, HBD 0, PSA 96.38, QED 0.31
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MINMDCMSHDBHKG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX® Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM.
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 513.6, ALogP 4.4, HBA 12, HBD 0, PSA 96.38, QED 0.31
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MINMDCMSHDBHKG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Platelet Aggregation (PRP) Assay : The ability of the compounds of the current invention to inhibit platelet aggregation induced by gamma-thrombin was tested in a 96-well microplate aggregation assay format. Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM. Data was collected with SOFTMAX 4.71 software. The plate also included an untreated control sample which served as ODmax, while buffer containing no platelets was the ODmin. Platelet aggregation was determined by subtracting the ODmax from the ODmin for the 100% aggregation value. In experimental samples, the observed transmission was subtracted from the minimum value and then compared to the 100% aggregation value to determine the percentage aggregation. IC50 values are determined using Excel Fit software. The aggregation assays were also employed to test the selectivity of the compound against other platelet receptors by using SFFLRR for PAR1, collagen (Chrono-Log, Havertown, Pa.) for collagen receptors, ADP for P2Y1 and P2Y12 and U46619 (Cayman Chemical, Ann Arbor, Mich.) for thromboxane receptors.
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 513.6, ALogP 4.4, HBA 12, HBD 0, PSA 96.38, QED 0.31
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(-n3c(=O)oc4ccccc43)c2)nc1
InChIKey: IBAZWTJODHBDDZ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 451.49, ALogP 3.98, HBA 7, HBD 1, PSA 102.91, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(-n3c(=O)oc4ccccc43)c2)nc1
InChIKey: RDPWIBRBGHHNAM-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 451.49, ALogP 4.24, HBA 7, HBD 1, PSA 102.91, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(-n3c(=O)oc4ccccc43)c2)nc1
InChIKey: ODDRQBSKUMOYBR-HNNXBMFYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 403.44, ALogP 3.06, HBA 6, HBD 2, PSA 97.36, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(-n3c(=O)[nH]c4ccccc43)c2)nc1
InChIKey: WJGCTARZJSWTTL-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 450.5, ALogP 3.97, HBA 6, HBD 2, PSA 105.56, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)Cc4ccccc43)c2)nc1
InChIKey: SNULHIJATIOARQ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 449.51, ALogP 4.31, HBA 5, HBD 1, PSA 88.08, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N3C(=O)Cc4ccccc43)c2)nc1
InChIKey: ACKCNQSPIBKCRO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 449.51, ALogP 4.56, HBA 5, HBD 1, PSA 88.08, QED 0.48
Compound (SMILES): COC[C@@H](C)NC(=O)c1cc(-c2ccc(C)cn2)cc(N2C(=O)OC[C@H]2C(C)C)c1
InChIKey: MMVNDZWNOYKPLL-IERDGZPVSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 411.5, ALogP 3.8, HBA 5, HBD 1, PSA 80.76, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC3CC3)cc(N3C(=O)OC[C@H]3C(C)C)c2)nc1
InChIKey: ZUDOFWCYSIYMFD-FQEVSTJZSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 379.46, ALogP 3.93, HBA 4, HBD 1, PSA 71.53, QED 0.85
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(N3C(=O)OC[C@H]3C(C)C)c2)nc1
InChIKey: CRIFTXSXGVVTJH-YWZLYKJASA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 397.48, ALogP 3.15, HBA 5, HBD 2, PSA 91.76, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N3C(=O)OC[C@H]3C(C)C)c2)nc1
InChIKey: SATXEIBTIALJNC-VXLWULRPSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 445.52, ALogP 4.32, HBA 6, HBD 1, PSA 97.31, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)OC[C@H]3C(C)C)c2)nc1
InChIKey: ZVCJJGJTZCEOCZ-QHCPKHFHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 445.52, ALogP 4.07, HBA 6, HBD 1, PSA 97.31, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cncnc3)cc(-n3c(=O)oc4ccccc43)c2)nc1
InChIKey: FRKYVICUHIHNMI-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 437.46, ALogP 3.67, HBA 7, HBD 1, PSA 102.91, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc(-n3c(=O)oc4ccccc43)c2)nc1
InChIKey: PJQYNFNJLQUCGL-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 451.49, ALogP 3.98, HBA 7, HBD 1, PSA 102.91, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cccnn3)cc(-n3c(=O)oc4ccccc43)c2)nc1
InChIKey: OZEQZTJGFGOYOU-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 437.46, ALogP 3.67, HBA 7, HBD 1, PSA 102.91, QED 0.45
Compound (SMILES): CCC1COC(=O)N1c1cc(C(=O)N[C@@H](C)CO)cc(-c2ccc(C)cn2)c1
InChIKey: FEMOKEUJAFSVCZ-MBIQTGHCSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 383.45, ALogP 2.9, HBA 5, HBD 2, PSA 91.76, QED 0.8
Compound (SMILES): CCC1COC(=O)N1c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cn2)c1
InChIKey: WCOLFQGIJSKNOR-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 431.5, ALogP 4.07, HBA 6, HBD 1, PSA 97.31, QED 0.63
Compound (SMILES): CCC1COC(=O)N1c1cc(C(=O)NCc2cnc(C)cn2)cc(-c2ccc(C)cn2)c1
InChIKey: QZNFQQIFIZPVOL-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 431.5, ALogP 3.82, HBA 6, HBD 1, PSA 97.31, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N3C(=O)OCC3(C)C)c2)nc1
InChIKey: VMBJAODLXQLQDW-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 431.5, ALogP 4.07, HBA 6, HBD 1, PSA 97.31, QED 0.65
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)OCC3(C)C)c2)nc1
InChIKey: DLJOHKVDTKLHOU-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 431.5, ALogP 3.82, HBA 6, HBD 1, PSA 97.31, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N3C(=O)CCC3C)c2)nc1
InChIKey: MDFWHNITPSMTGM-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 415.5, ALogP 3.85, HBA 5, HBD 1, PSA 88.08, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)CCC3C)c2)nc1
InChIKey: NIQKZMYPMHVWAW-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 415.5, ALogP 3.6, HBA 5, HBD 1, PSA 88.08, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)OCC34CC4)c2)nc1
InChIKey: MJOIQVQXAGARNV-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 429.48, ALogP 3.57, HBA 6, HBD 1, PSA 97.31, QED 0.67
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(-n3c(=O)[nH]c4cncnc43)c2)nc1
InChIKey: LBHYSUNETNFKQT-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 452.48, ALogP 2.51, HBA 8, HBD 2, PSA 131.34, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc(N3C(=O)OCC3(C)C)c2)nc1
InChIKey: XNMZCBBYALDDDV-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 431.5, ALogP 3.82, HBA 6, HBD 1, PSA 97.31, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ncc(C)cn3)cc(-n3c(=O)oc4ccccc43)c2)nc1
InChIKey: DZUQADKONBHABS-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 451.49, ALogP 3.98, HBA 7, HBD 1, PSA 102.91, QED 0.43