lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OCc2csc(N(C)CCO)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: ZFDFANBZDPOBKV-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 465.54, ALogP 3.92, HBA 10, HBD 1, PSA 98.15, QED 0.37
Compound (SMILES): COc1cc(OCc2csc(NCCCN3CCCC3=O)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: YOLXUZDUAPWLFO-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 532.63, ALogP 4.92, HBA 10, HBD 1, PSA 107.02, QED 0.25
Compound (SMILES): COc1cc(OCc2csc(NCC3CCCO3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: CKPKXLBOVYLIRO-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 491.57, ALogP 5.09, HBA 10, HBD 1, PSA 95.94, QED 0.32
Compound (SMILES): COc1cc(OCc2csc(N3CCC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: JOUKLYAGDWPYDF-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 447.52, ALogP 4.71, HBA 9, HBD 0, PSA 77.92, QED 0.37
Compound (SMILES): COc1cc(OCc2csc(Nc3ccc4[nH]ccc4c3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: CSISELVUJFQQMR-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 522.59, ALogP 6.72, HBA 9, HBD 2, PSA 102.5, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(Nc3cc(C)cc(C)n3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: HDBNIJBFFDLWJK-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 512.6, ALogP 6.25, HBA 10, HBD 1, PSA 99.6, QED 0.27
Compound (SMILES): COc1cc(OCc2csc(Nc3cc(F)ccc3F)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: NJKPAHMQRWYARR-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 519.53, ALogP 6.52, HBA 9, HBD 1, PSA 86.71, QED 0.26
Compound (SMILES): COc1cc(OCc2csc(Nc3cc(C)ccc3F)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: ZRZXRAHYLLWZIH-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 515.57, ALogP 6.69, HBA 9, HBD 1, PSA 86.71, QED 0.25
Compound (SMILES): COc1cc(OCc2csc(N3CCN(c4cccc(Cl)c4)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: UKCRLKPWELRRNZ-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 = 2359 nM (pChEMBL 5.630000114440918)
Descriptors: MW 587.11, ALogP 6.48, HBA 10, HBD 0, PSA 81.16, QED 0.21
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3oc(=O)[nH]c3c2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: BJYFBCDGWVATFV-CYBMUJFWSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 458.44, ALogP 3.64, HBA 6, HBD 2, PSA 94.05, QED 0.49
Compound (SMILES): CCC(/C=C/C(=O)O)=C\C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O
InChIKey: QVMDFASEUVGRGL-BDLMUKIXSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P67775
Assay: Inhibition of purified human red blood cell protein phosphatase 2A using DiFMUP substrate incubated for 30 mins
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 650.76, ALogP 3.4, HBA 11, HBD 4, PSA 201.8, QED 0.06
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@H](C)CO)cc(-c3nsnc3C(C)C)c2)nc1
InChIKey: XQPINVCNYOHPSK-CQSZACIVSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 396.52, ALogP 3.81, HBA 6, HBD 2, PSA 88, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(-c3snnc3C(C)C)c2)nc1
InChIKey: QGKWEGPZHJOINP-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
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 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 444.56, ALogP 4.73, HBA 7, HBD 1, PSA 93.55, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@H](C)CO)cc(-c3snnc3C(C)C)c2)nc1
InChIKey: ONAOVNAFHOSAPO-CQSZACIVSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
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 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 396.52, ALogP 3.81, HBA 6, HBD 2, PSA 88, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)nc3)cc(-c3snnc3C(C)C)c2)nc1
InChIKey: DRWUOGAXURZYOQ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
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 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 444.56, ALogP 4.73, HBA 7, HBD 1, PSA 93.55, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ncc(C)cn3)cc(-c3snnc3C(C)C)c2)nc1
InChIKey: XDSMVWUQPSBETH-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
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 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 444.56, ALogP 4.73, HBA 7, HBD 1, PSA 93.55, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(-c3nsnc3C(C)C)c2)nc1
InChIKey: GFPCDVNWJYDKRC-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
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 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 444.56, ALogP 4.73, HBA 7, HBD 1, PSA 93.55, QED 0.46
Compound (SMILES): O=c1[nH]c(=O)c2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2o1
InChIKey: SQEZTSWFAQNQGN-UHFFFAOYSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 472.43, ALogP 2.61, HBA 7, HBD 2, PSA 111.12, QED 0.47
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3oc(=O)[nH]c(=O)c3c2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: KTSDTVXRXOYNGI-CYBMUJFWSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 486.45, ALogP 3, HBA 7, HBD 2, PSA 111.12, QED 0.46
Compound (SMILES): C[C@H]1CN(Cc2c[nH]nc2-c2ccc3oc(=O)[nH]c(=O)c3c2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: KTSDTVXRXOYNGI-ZDUSSCGKSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 486.45, ALogP 3, HBA 7, HBD 2, PSA 111.12, QED 0.46
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: YRBQMVLKROEXIB-CQSZACIVSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 472.47, ALogP 3.8, HBA 6, HBD 2, PSA 86.38, QED 0.6
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3[nH]c(=O)oc3c2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: DUVWKEKBPDZXHD-CYBMUJFWSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 458.44, ALogP 3.64, HBA 6, HBD 2, PSA 94.05, QED 0.49
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)C(C(F)(F)F)C3)ccc2O1
InChIKey: GNWZHNVIAXZTNB-UHFFFAOYSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 526.44, ALogP 4.35, HBA 6, HBD 2, PSA 86.38, QED 0.49
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2O1
InChIKey: JZKBSUYGGINQQC-UHFFFAOYSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 458.44, ALogP 3.41, HBA 6, HBD 2, PSA 86.38, QED 0.62
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3C4CC3CN(c3ccc(C(F)(F)F)cn3)C4)ccc2O1
InChIKey: HBWTWQFJOLVXOQ-UHFFFAOYSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 470.46, ALogP 3.56, HBA 6, HBD 2, PSA 86.38, QED 0.61
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)CC3C(F)(F)F)ccc2O1
InChIKey: DZJAEMRRYRUTNJ-UHFFFAOYSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 526.44, ALogP 4.35, HBA 6, HBD 2, PSA 86.38, QED 0.49
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3C4CCC3CN(c3ccc(C(F)(F)F)cn3)C4)ccc2O1
InChIKey: XQOGADFFRPETGZ-UHFFFAOYSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 484.48, ALogP 3.95, HBA 6, HBD 2, PSA 86.38, QED 0.58
Compound (SMILES): O=c1[nH]c(=O)c2cc(-c3n[nH]cc3CN3C4CCC3CN(c3ccc(C(F)(F)F)cn3)C4)ccc2o1
InChIKey: PVMYCDZMJCLKSL-UHFFFAOYSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 498.47, ALogP 3.14, HBA 7, HBD 2, PSA 111.12, QED 0.44
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)[C@H](CF)C3)ccc2O1
InChIKey: ZGWIYTBKDMOMSZ-GOSISDBHSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 490.46, ALogP 3.75, HBA 6, HBD 2, PSA 86.38, QED 0.53
Compound (SMILES): Cc1cccc(N2CCN(Cc3c[nH]nc3-c3ccc4oc(=O)[nH]c(=O)c4c3)CC2)c1C
InChIKey: GXALTZIXKSNMGV-UHFFFAOYSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 431.5, ALogP 2.81, HBA 6, HBD 2, PSA 98.23, QED 0.52
Compound (SMILES): O=C1CNc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2O1
InChIKey: VUKITTXTVLESLC-UHFFFAOYSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 458.44, ALogP 3.14, HBA 7, HBD 2, PSA 86.38, QED 0.46
Compound (SMILES): Cc1cccc(N2CCN(Cc3c[nH]nc3-c3ccc4[nH]c(=O)oc4c3)CC2)c1C
InChIKey: AWMRCKHRQFZQOQ-UHFFFAOYSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 403.49, ALogP 3.45, HBA 5, HBD 2, PSA 81.16, QED 0.55
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)[C@H](C(F)(F)F)C3)ccc2O1
InChIKey: GNWZHNVIAXZTNB-SFHVURJKSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 526.44, ALogP 4.35, HBA 6, HBD 2, PSA 86.38, QED 0.49
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)[C@@H](C(F)(F)F)C3)ccc2O1
InChIKey: GNWZHNVIAXZTNB-GOSISDBHSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 526.44, ALogP 4.35, HBA 6, HBD 2, PSA 86.38, QED 0.49
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)[C@H](CO)C3)ccc2O1
InChIKey: ULUSYFMYSOOJCN-SFHVURJKSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 488.47, ALogP 2.78, HBA 7, HBD 3, PSA 106.61, QED 0.51
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2O1
InChIKey: QCKWMYXATASDQG-UHFFFAOYSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 472.47, ALogP 3.8, HBA 6, HBD 2, PSA 86.38, QED 0.6
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)C3)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: VQQWXCJGARFUOZ-OAHLLOKOSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 470.5, ALogP 3.37, HBA 5, HBD 2, PSA 77.15, QED 0.61
Compound (SMILES): O=C1Cc2ccc(-c3n[nH]cc3CN3CCCN(c4ccc(C(F)(F)F)cn4)CC3)cc2CN1
InChIKey: SZSUJSIOUUCNGH-UHFFFAOYSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 470.5, ALogP 3.38, HBA 5, HBD 2, PSA 77.15, QED 0.61
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2N1
InChIKey: FFLHKLMVZHNSJD-UHFFFAOYSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 471.49, ALogP 3.84, HBA 5, HBD 3, PSA 89.18, QED 0.54
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)N3)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: CWFBMBDUIPMVEH-CQSZACIVSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 471.49, ALogP 3.84, HBA 5, HBD 3, PSA 89.18, QED 0.54
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)C(=O)NC(=O)C3)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: PXTRGOTVCVWVTB-CQSZACIVSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 484.48, ALogP 3.01, HBA 6, HBD 2, PSA 94.22, QED 0.55
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1cc(C#N)ccn1
InChIKey: ZWOPZPJEVJCLRT-OAHLLOKOSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 429.48, ALogP 2.66, HBA 7, HBD 2, PSA 110.17, QED 0.66
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1nccc(C(F)(F)F)n1
InChIKey: GBHBYZVPZVAWRJ-CYBMUJFWSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 473.46, ALogP 3.2, HBA 7, HBD 2, PSA 99.27, QED 0.6
Compound (SMILES): Cc1ccc(N2CCN(Cc3c[nH]nc3-c3ccc4c(c3)CNC(=O)O4)C[C@H]2C)nc1
InChIKey: ZJPNINMNSZMXDS-MRXNPFEDSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 418.5, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.68
Compound (SMILES): C[C@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: YRBQMVLKROEXIB-AWEZNQCLSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 472.47, ALogP 3.8, HBA 6, HBD 2, PSA 86.38, QED 0.6
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1C1CCCCC1
InChIKey: PDCUQVZWLFORRN-MRXNPFEDSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 409.53, ALogP 3.52, HBA 5, HBD 2, PSA 73.49, QED 0.81
Compound (SMILES): C[C@@H]1CN(Cc2n[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: AYKWHCYPQFLJIV-CYBMUJFWSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 473.46, ALogP 3.2, HBA 7, HBD 2, PSA 99.27, QED 0.6
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)C(C)(C)NC(=O)O3)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: FQDSRDKZHKVKTJ-OAHLLOKOSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 500.53, ALogP 4.54, HBA 6, HBD 2, PSA 86.38, QED 0.55
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)C4(CC4)C3)ccc2O1
InChIKey: UFLQONLKMHNDNC-UHFFFAOYSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 484.48, ALogP 3.95, HBA 6, HBD 2, PSA 86.38, QED 0.58
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1ccc(C#N)cn1
InChIKey: BQUQYWPSIOCKQL-OAHLLOKOSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 429.48, ALogP 2.66, HBA 7, HBD 2, PSA 110.17, QED 0.66
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1ccc(Cl)cn1
InChIKey: IPLIJNUMTRXEJX-CQSZACIVSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 438.92, ALogP 3.44, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)C[C@H]3C(=O)O)ccc2O1
InChIKey: RJIKKTBZWICVET-KRWDZBQOSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 502.45, ALogP 2.87, HBA 7, HBD 3, PSA 123.68, QED 0.49
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)C[C@H]3CO)ccc2O1
InChIKey: LVDFTSOANSYEKG-SFHVURJKSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 488.47, ALogP 2.78, HBA 7, HBD 3, PSA 106.61, QED 0.51
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)C[C@H]3CF)ccc2O1
InChIKey: TWSPWAGJLLYXEC-GOSISDBHSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 490.46, ALogP 3.75, HBA 6, HBD 2, PSA 86.38, QED 0.53
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1ccc(C(F)(F)F)cc1
InChIKey: KSCRNYAMFJGPJB-OAHLLOKOSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 471.48, ALogP 4.41, HBA 5, HBD 2, PSA 73.49, QED 0.59
Compound (SMILES): COc1cc(OCc2csc(Nc3ccc4scnc4c3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: PVSSXGXYTPAAJK-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 540.63, ALogP 6.85, HBA 11, HBD 1, PSA 99.6, QED 0.23
Compound (SMILES): COc1cc(OCc2csc(N3CCC(N4CCOCC4)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: KEFMZFKILVHXLH-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 560.68, ALogP 4.8, HBA 11, HBD 0, PSA 90.39, QED 0.28
Compound (SMILES): COc1cc(OCc2csc(N3CCC[C@@H]3C)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: PTAHPJGEVGAFSS-INIZCTEOSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 475.57, ALogP 5.48, HBA 9, HBD 0, PSA 77.92, QED 0.32
Compound (SMILES): COc1cc(OCc2csc(N3CCC[C@H]3C)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: PTAHPJGEVGAFSS-MRXNPFEDSA-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 = 2632 nM (pChEMBL 5.579999923706055)
Descriptors: MW 475.57, ALogP 5.48, HBA 9, HBD 0, PSA 77.92, QED 0.32
Compound (SMILES): COc1cc(OCc2csc(N3CCN(C)C(C)C3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: JLGQDKDZERGMDQ-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 504.62, ALogP 4.64, HBA 10, HBD 0, PSA 81.16, QED 0.33
Compound (SMILES): COc1cc(OCc2csc(N(C)C)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: QEACRDISRMCOAF-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 435.51, ALogP 4.56, HBA 9, HBD 0, PSA 77.92, QED 0.39
Compound (SMILES): COc1cc(OCc2csc(Nc3ccc(F)c(C)n3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: VCTOSRKGQZCPLJ-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 516.56, ALogP 6.08, HBA 10, HBD 1, PSA 99.6, QED 0.27
Compound (SMILES): COc1cc(OCc2csc(N3CCN(c4ccc(C)cn4)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: LMWSTGFRHKMRRI-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 = 2338 nM (pChEMBL 5.630000114440918)
Descriptors: MW 567.68, ALogP 5.53, HBA 11, HBD 0, PSA 94.05, QED 0.25
Compound (SMILES): CCN(CC#N)C(=O)c1ccc(-c2nc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)cs2)cc1
InChIKey: PKJHOJZBPCAYMD-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 = 1 nM (pChEMBL 9)
Descriptors: MW 600.68, ALogP 5.91, HBA 12, HBD 0, PSA 128.01, QED 0.18
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: XQUTZSHQACHTQI-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 623.66, ALogP 6.4, HBA 11, HBD 0, PSA 104.22, QED 0.19
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N4CCCC4)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GFCCZFCZIXBOIU-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 587.68, ALogP 6.16, HBA 11, HBD 0, PSA 104.22, QED 0.21
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)NCC(F)(F)F)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KOQWYAURZBRJBF-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 615.62, ALogP 6.22, HBA 11, HBD 1, PSA 113.01, QED 0.2
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N(C)CCC#N)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: PUHFAUFRLDIBFL-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 600.68, ALogP 5.91, HBA 12, HBD 0, PSA 128.01, QED 0.19
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2o1
InChIKey: CFNMSJUXFABTQT-ZDUSSCGKSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 4.73, HBA 5, HBD 1, PSA 79.46, QED 0.56
Compound (SMILES): CN(c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2o1)C1CC1
InChIKey: FHNMMCLPYZSVDZ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 4.34, HBA 5, HBD 1, PSA 79.46, QED 0.58
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1
InChIKey: JANPZECAFMRBBL-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 379.39, ALogP 4.72, HBA 5, HBD 1, PSA 79.46, QED 0.55
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(Cl)ccc2o1
InChIKey: PCXIATWDOZIUHJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 395.85, ALogP 5.24, HBA 5, HBD 1, PSA 79.46, QED 0.51
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)CCCO2
InChIKey: QMOOVJMVTNKTMT-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 4.16, HBA 5, HBD 1, PSA 75.55, QED 0.74
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2s1
InChIKey: MTLHELADYAJSKK-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 377.47, ALogP 5.05, HBA 5, HBD 1, PSA 66.32, QED 0.54
Compound (SMILES): Cc1n[nH]c2ccc(-c3nc4ccc(C(=O)O)cc4nc3N(C)C(C)C)cc12
InChIKey: KFXZLYOKRQMVBM-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 4.02, HBA 5, HBD 2, PSA 95, QED 0.56
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccc(F)cc2o1
InChIKey: SGLKFZXVMCCJCK-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 379.39, ALogP 4.72, HBA 5, HBD 1, PSA 79.46, QED 0.55
Compound (SMILES): O=C(O)c1ccc2nc(-c3cc4ccc(F)cc4o3)c(N3CCCCCC3)nc2c1
InChIKey: UANZJUBUUPZHHZ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 405.43, ALogP 5.26, HBA 5, HBD 1, PSA 79.46, QED 0.5
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc4c(c3)OC(F)(F)O4)c(N3CCCCCC3)nc2c1
InChIKey: PJBHZDPZHSAROR-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 427.41, ALogP 4.7, HBA 6, HBD 1, PSA 84.78, QED 0.65
Compound (SMILES): COc1cc(-c2cc(=O)n3nc(-c4ccc(Cl)cc4)nc3[nH]2)ccc1Cl
InChIKey: OZYBZQPFUXUBMW-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 387.23, ALogP 4.07, HBA 5, HBD 1, PSA 72.28, QED 0.58
Compound (SMILES): COc1cc(-c2cc(=O)n3nc(-c4ccc(F)cc4)nc3[nH]2)ccc1Cl
InChIKey: FDIFDUKIGOJXJC-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 370.77, ALogP 3.55, HBA 5, HBD 1, PSA 72.28, QED 0.6