lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3ccccn3)cnn12
InChIKey: QNKVWBFWDRUAEP-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 346.35, ALogP 2.52, HBA 6, HBD 1, PSA 81.51, QED 0.6
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1-c1ccccc1
InChIKey: JDDTVQNFLWMOGF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 345.36, ALogP 3.39, HBA 5, HBD 1, PSA 68.62, QED 0.6
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2c(-c3ccccc3)cnn12
InChIKey: XCOYIYPCVSRBOZ-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 incubated for 10 mins using MBP protein by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 331.33, ALogP 3.09, HBA 5, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3ccccc3)cnn12
InChIKey: HAPLKASOWVZPJW-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 345.36, ALogP 3.13, HBA 5, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc(=O)n3nc(C)c(-c4ccccc4)c3[nH]2)cc1
InChIKey: XQPRYBKWZYXDRE-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 315.38, ALogP 3.97, HBA 3, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): CCOC(=O)Cc1cc(=O)n2nc(-c3ccccc3)c(-c3ccccc3)c2[nH]1
InChIKey: OISGGHMAUKHGMH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.41, ALogP 3.46, HBA 5, HBD 1, PSA 76.46, QED 0.54
Compound (SMILES): O=c1c2c([nH]c3c(-c4ccccc4)c(-c4ccccc4)nn13)CCC2
InChIKey: JEEOOEVFCGCCHJ-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 327.39, ALogP 3.85, HBA 3, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): O=c1cc(Cc2ccccc2)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIKey: BLVVIFDPFZHYLP-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 incubated for 10 mins using MBP protein by kinase-Glo luminescent kinase assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 377.45, ALogP 4.95, HBA 3, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): CCc1c(C)[nH]c2c(-c3ccc(Cl)cc3)c(C)nn2c1=O
InChIKey: HXUSWWAXCBJMRR-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 301.78, ALogP 3.52, HBA 3, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): CCc1c(C)[nH]c2c(-c3ccccc3)c(Cc3ccc(OC)cc3)nn2c1=O
InChIKey: XYBZHWOMLOFCMV-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 373.46, ALogP 4.16, HBA 4, HBD 1, PSA 59.39, QED 0.57
Compound (SMILES): COc1ccc(Cc2nn3c(=O)cc(C)[nH]c3c2-c2ccccc2)cc1
InChIKey: VHVXLXRQYLPCIY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.4, ALogP 3.6, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): COc1ccc(-c2nn3c(=O)cc(C(C)C)[nH]c3c2-c2ccccc2)cc1
InChIKey: UZHKCKDSCZGVRH-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 incubated for 10 mins using MBP protein by kinase-Glo luminescent kinase assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 4.49, HBA 4, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): COCc1cc(=O)n2nc(-c3ccc(Cl)cc3)cc2[nH]1
InChIKey: MSWHFYCCXUNKOC-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 289.72, ALogP 2.49, HBA 4, HBD 1, PSA 59.39, QED 0.81
Compound (SMILES): Cc1cc(=O)n2nc(C)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: UYPCVFBHDSUYSS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
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: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
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): O=c1c2c([nH]c3c(-c4ccc(Cl)cc4)c(Cc4ccccc4)nn13)CCC2
InChIKey: DZTSDJYOAXOCOA-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 375.86, ALogP 4.42, HBA 3, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): COCc1cc(=O)n2nc(Cc3ccccc3)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: CQXVGHAMTQQJOY-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 379.85, ALogP 4.08, HBA 4, HBD 1, PSA 59.39, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C)nn3c(=O)cc(Cc4ccccc4)[nH]c23)cc1
InChIKey: OSUFHFBMYNEJEF-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 345.4, ALogP 3.6, HBA 4, HBD 1, PSA 59.39, QED 0.61
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: Inhibition of purified human PASK kinase domain 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 301.78, ALogP 3.6, HBA 3, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): O=c1cc(Cc2ccccc2)[nH]c2c(-c3ccccc3)c(Cc3ccccc3)nn12
InChIKey: OQPARRPBFWSFFU-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 391.47, ALogP 4.87, HBA 3, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): COCc1cc(=O)n2nc(Cc3ccccc3)c(-c3ccc(OC)cc3)c2[nH]1
InChIKey: ZIJBJNWPFIPAHZ-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 375.43, ALogP 3.44, HBA 5, HBD 1, PSA 68.62, QED 0.56
Compound (SMILES): CCCc1cc(=O)n2nc(Cc3ccccc3)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: KLZVFZOSQNKUSU-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 377.88, ALogP 4.89, HBA 3, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): COc1ccccc1-c1cc(=O)n2nc(C)c(-c3ccccc3)c2[nH]1
InChIKey: JJLBPRLABPNPCD-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 331.38, ALogP 3.67, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccccc3)[nH]c2c1-c1ccc(F)cc1
InChIKey: IDUWBUIHXCXBOH-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 319.34, ALogP 3.8, HBA 3, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(=O)n3nc(C)c(-c4ccccc4)c3[nH]2)cc1
InChIKey: CHQLXSWIWKMWSK-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 331.38, ALogP 3.67, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): Cc1nn2c(=O)c(C#N)c(-c3ccccc3)[nH]c2c1-c1ccccc1
InChIKey: BOMKWADMXCZVAC-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 incubated for 10 mins using MBP protein by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 3.54, HBA 4, HBD 1, PSA 73.95, QED 0.61
Compound (SMILES): COc1ccc(Cc2nn3c(=O)cc(-c4ccccc4)[nH]c3c2-c2ccccc2)cc1
InChIKey: WWDNJQNJDFLNPI-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 incubated for 10 mins using MBP protein by kinase-Glo luminescent kinase assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 4.96, HBA 4, HBD 1, PSA 59.39, QED 0.45
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2c(-c3cccc4ccccc34)c(Cc3ccccc3)nn12
InChIKey: URGRHCJJKYGCHF-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 incubated for 10 mins using MBP protein by kinase-Glo luminescent kinase assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 6.1, HBA 3, HBD 1, PSA 50.16, QED 0.37
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12
InChIKey: UOZPNLDGRRPWDX-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 411.89, ALogP 5.6, HBA 3, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12
InChIKey: GUUWHOSUKOCRHG-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14975
Assay: Inhibition of FATP2 in human HepG2 cells assessed as decrease in fatty acid transport after 5 mins by trypan blue dye based fluorescence quenching method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.89, ALogP 5.51, HBA 5, HBD 1, PSA 93.3, QED 0.28
Compound (SMILES): C[C@H]1CCc2cc(-c3nc(Cl)nc4[nH]ccc34)ccc2N1C(=O)c1ccc(O)cc1O
InChIKey: QTZREWXFIMJBHN-LBPRGKRZSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescein-labelled VER160364 from HSP90A (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.88, ALogP 4.67, HBA 5, HBD 3, PSA 102.34, QED 0.4
Compound (SMILES): Cc1cc2ccccc2nc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O
InChIKey: ZPNZQVNPYMEKML-KRWDZBQOSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescein-labelled VER160364 from HSP90A (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 424.5, ALogP 5.6, HBA 4, HBD 2, PSA 73.66, QED 0.44
Compound (SMILES): C[C@H]1CCc2cc(-c3nc(Cl)nc4ccsc34)ccc2N1C(=O)c1ccc(O)cc1O
InChIKey: ZWUZKCPHVDLAAI-LBPRGKRZSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescein-labelled VER160364 from HSP90A (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 451.94, ALogP 5.4, HBA 6, HBD 2, PSA 86.55, QED 0.4
Compound (SMILES): CCCC(CC(C)C)NC(=O)c1cc2cc(C)ccc2o1
InChIKey: WTPSIRSRIARFGK-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 287.4, ALogP 4.69, HBA 2, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): Cc1cc(C(=O)NC2CCCCC2C)oc1C
InChIKey: GSUBZHBREAMLCH-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 235.33, ALogP 3.2, HBA 2, HBD 1, PSA 42.24, QED 0.85
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1cc2ccccc2[nH]1
InChIKey: QVDCYJDUOYGMKU-CQSZACIVSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 288.35, ALogP 2.49, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc2cc[nH]c2c1
InChIKey: IYJQHMVFYUJDKH-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 258.37, ALogP 3.87, HBA 1, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2[nH]ccc2c1
InChIKey: XWQXXXDGMBAHSZ-CQSZACIVSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 288.35, ALogP 2.49, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2ncccc2c1
InChIKey: BZMYUNLRYNGVGA-OAHLLOKOSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 300.36, ALogP 2.55, HBA 4, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc(C)s1
InChIKey: PUMFKYOQTPKGGL-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 239.38, ALogP 3.76, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)NC2CCCc3ccccc32)s1
InChIKey: CMPPUMAJEZUJRO-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 271.38, ALogP 3.86, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2ccccc2c1
InChIKey: UOQVBNDQRYACNR-MRXNPFEDSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 299.37, ALogP 3.16, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCCCC(CCCC)NC(=O)c1ccc2c(c1)OCO2
InChIKey: AQMZGFNTWSDRHT-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 291.39, ALogP 3.89, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)OC
InChIKey: PRYHOLKGJQLHRX-NOZJJQNGSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 293.32, ALogP 1.73, HBA 5, HBD 1, PSA 73.86, QED 0.84
Compound (SMILES): CCCCC(NC(=O)c1ccc2c(c1)OCO2)C(=O)OC
InChIKey: ZXFHIDDMCXJWLP-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 293.32, ALogP 1.88, HBA 5, HBD 1, PSA 73.86, QED 0.81
Compound (SMILES): COc1ccc2oc(C(=O)NC(C(C)C)C(C)C)cc2c1
InChIKey: UMGUNXVXHGWDAR-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 289.38, ALogP 3.85, HBA 3, HBD 1, PSA 51.47, QED 0.91
Compound (SMILES): CCCC(CC(C)C)NC(=O)c1cc2cc(OC)ccc2o1
InChIKey: UTTIBTOEDJQOCY-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 303.4, ALogP 4.39, HBA 3, HBD 1, PSA 51.47, QED 0.83
Compound (SMILES): CCCC(COC)NC(=O)c1cc2cc(OC)ccc2o1
InChIKey: PWUDUVCAKCZJRX-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 291.35, ALogP 2.99, HBA 4, HBD 1, PSA 60.7, QED 0.85
Compound (SMILES): CCC(CC)NC(=O)c1cc2ccccc2o1
InChIKey: OSPAMEJJUCTTEV-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 231.29, ALogP 3.35, HBA 2, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc2ncsc2c1
InChIKey: HVBYWLBBZJJEQT-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 276.41, ALogP 3.99, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CCCC(CC(C)C)NC(=O)c1ccc2oc(C)nc2c1
InChIKey: GDDYTLMPVYURLD-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 288.39, ALogP 4.08, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): CCCC(CC(C)C)NC(=O)c1ccc2nc(C)oc2c1
InChIKey: XYPBVVWPOXGVDP-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 288.39, ALogP 4.08, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2nc(C)oc2c1
InChIKey: UFQDBHOMWOMDRS-CYBMUJFWSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 304.35, ALogP 2.45, HBA 5, HBD 1, PSA 81.43, QED 0.86
Compound (SMILES): CCCC(NC(=O)c1ccc2nc(C)oc2c1)C(C)C
InChIKey: ZFJYDGURZHIIBL-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 274.36, ALogP 3.69, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc2nc(C)oc2c1
InChIKey: RXXHUXLXNXFBEY-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 274.36, ALogP 3.83, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2oc(C)nc2c1
InChIKey: MYJRHVAMKGFENP-CYBMUJFWSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 304.35, ALogP 2.45, HBA 5, HBD 1, PSA 81.43, QED 0.86
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc2ncoc2c1
InChIKey: INNLWYZSTSJZNV-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 260.34, ALogP 3.53, HBA 3, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1cc2ccccc2s1
InChIKey: CMJZLGRCBHOJJG-LBPRGKRZSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 305.4, ALogP 3.22, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1cc2ccccc2o1
InChIKey: BBRYCXWTPBXLNK-LBPRGKRZSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 289.33, ALogP 2.75, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1cc2cc(OC)ccc2o1
InChIKey: OLECWEKBGCLHBS-ZDUSSCGKSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 319.36, ALogP 2.76, HBA 5, HBD 1, PSA 77.77, QED 0.83
Compound (SMILES): COC[C@@H](CC(C)C)NC(=O)c1cc2cc(OC)ccc2o1
InChIKey: UZMFHFDMSDPYLR-CYBMUJFWSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 305.37, ALogP 3.23, HBA 4, HBD 1, PSA 60.7, QED 0.85
Compound (SMILES): CCC(CC(C)C)NC(=O)c1cc2cc(C)ccc2o1
InChIKey: DONPQHNCAGUVIZ-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 273.38, ALogP 4.3, HBA 2, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2occc2c1
InChIKey: PQPZOEGINCGGLI-CYBMUJFWSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 289.33, ALogP 2.75, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): CCCC(CCC)NC(=O)c1cc2cc(OC)ccc2o1
InChIKey: UBDKMDADKVEYCW-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 289.38, ALogP 4.14, HBA 3, HBD 1, PSA 51.47, QED 0.83
Compound (SMILES): CCC(COC)NC(=O)c1cc2cc(Cl)ccc2o1
InChIKey: UNCJRKKVXVTMDQ-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 281.74, ALogP 3.24, HBA 3, HBD 1, PSA 51.47, QED 0.92
Compound (SMILES): CCCC(NC(=O)c1cc2cc(OC)ccc2o1)C(C)C
InChIKey: RDFBYJLPKJHECG-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 289.38, ALogP 4, HBA 3, HBD 1, PSA 51.47, QED 0.87
Compound (SMILES): CCC(CC)NC(=O)c1cc2cc(OC)ccc2o1
InChIKey: WBPOOTPVFNCLLQ-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 261.32, ALogP 3.36, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): COC(=O)C(CCSC)NC(=O)c1cc2cc(OC)ccc2o1
InChIKey: GGRRRODITJJJGS-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 337.4, ALogP 2.47, HBA 6, HBD 1, PSA 77.77, QED 0.78
Compound (SMILES): CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)c1cc2cc(OC)ccc2o1
InChIKey: GOSRXAALDXXKBP-HUUCEWRRSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 345.4, ALogP 3.29, HBA 5, HBD 1, PSA 77.77, QED 0.84
Compound (SMILES): CCOc1ccc(NC(=O)c2c(Cl)ccc(Cl)c2OC)cc1
InChIKey: QMYPMOXLBOFXRG-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 340.21, ALogP 4.65, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2c(Cl)ccc(Cl)c2OC)cc1
InChIKey: ZZIVMEREMOBTBA-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 354.19, ALogP 4.04, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2Cl)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: ZXTHZYFMZXDLIS-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 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 534.02, ALogP 4.75, HBA 12, HBD 0, PSA 96.38, QED 0.29
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(COC(C)=O)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: WIVJKUIVGYIAAV-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 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 562.63, ALogP 5.99, HBA 12, HBD 0, PSA 110.21, QED 0.2
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(CO)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: JZBXKXZIBZEQOQ-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 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 520.59, ALogP 5.42, HBA 11, HBD 1, PSA 104.14, QED 0.28
Compound (SMILES): COc1cc(OCc2nc(-c3ccc(C(N)=O)cc3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: XLPVCGBMCVPXMU-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 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 547.62, ALogP 5.33, HBA 11, HBD 1, PSA 127, QED 0.27
Compound (SMILES): COc1cc(OCc2nc(-c3ccnc(F)c3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: JWJMVMWCNXTJRS-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 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 523.57, ALogP 5.77, HBA 11, HBD 0, PSA 96.8, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(N)=O)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: NZZRYVPKNPQCIT-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 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 533.59, ALogP 5.02, HBA 11, HBD 1, PSA 127, QED 0.29
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C)nc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: BJIQNZYXWYUXEW-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 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 505.58, ALogP 5.63, HBA 11, HBD 0, PSA 96.8, QED 0.28
Compound (SMILES): COc1cc(OCc2nc(-c3cccc(COC(C)=O)c3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: LXQOUJRFZDCBGW-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 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 576.66, ALogP 6.3, HBA 12, HBD 0, PSA 110.21, QED 0.18
Compound (SMILES): COc1cc(OCc2nc(-c3cccc(CO)c3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MVBZVIDGYJOWNV-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 = 1 nM (pChEMBL 9)
Descriptors: MW 534.62, ALogP 5.72, HBA 11, HBD 1, PSA 104.14, QED 0.26
Compound (SMILES): COc1cc(OCc2nc(-c3cccnc3F)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: FBFHUEYJSRYTGH-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 523.57, ALogP 5.77, HBA 11, HBD 0, PSA 96.8, QED 0.24
Compound (SMILES): COc1cncc(-c2nc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)cs2)c1
InChIKey: DYCZOAIEVPYXLD-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 521.58, ALogP 5.33, HBA 12, HBD 0, PSA 106.03, QED 0.26
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(Cl)nc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: NUUVIYWKLAQTDU-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 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 526, ALogP 5.97, HBA 11, HBD 0, PSA 96.8, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(S(C)(=O)=O)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: AUHROPMDFWDFRD-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 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 568.66, ALogP 5.33, HBA 12, HBD 0, PSA 118.05, QED 0.24
Compound (SMILES): COc1cc(OC(C)c2csc(-c3ccccc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: HXZKNKZHIQQUGW-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 504.59, ALogP 6.48, HBA 10, HBD 0, PSA 83.91, QED 0.25
Compound (SMILES): COc1cc(OCc2nc(-c3ccccc3)sc2Cl)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: QYCFQNZPVAIRRQ-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 525.01, ALogP 6.58, HBA 10, HBD 0, PSA 83.91, QED 0.23
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2C(F)(F)F)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: TZDAEAYKWSPUJX-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 567.57, ALogP 5.11, HBA 12, HBD 0, PSA 96.38, QED 0.27
Compound (SMILES): COc1cc(OCc2nc(N)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: UUDBZRMHMRVHLK-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 443.51, ALogP 4.15, HBA 11, HBD 1, PSA 109.93, QED 0.42
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2C=O)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: NDLGGJGFWMAILW-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 527.58, ALogP 3.91, HBA 13, HBD 0, PSA 113.45, QED 0.28
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2CO)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: WZBRVPGYHMADNR-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 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 529.6, ALogP 3.59, HBA 13, HBD 1, PSA 116.61, QED 0.32
Compound (SMILES): COCc1sc(N2CCOCC2)nc1COc1cc(OC)cc2oc(-c3cn4nc(OC)sc4n3)cc12
InChIKey: XLNYFMHWNWMOJO-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 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 543.63, ALogP 4.24, HBA 13, HBD 0, PSA 105.61, QED 0.27
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2C(C)(C)O)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: QGTIVZKGALSYFQ-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 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 557.65, ALogP 4.32, HBA 13, HBD 1, PSA 116.61, QED 0.3
Compound (SMILES): COc1cc(OCc2csc(N3CC4CCC(C3)O4)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: RBNOFBYJQBWEOA-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 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 525.61, ALogP 4.62, HBA 12, HBD 0, PSA 96.38, QED 0.3
Compound (SMILES): COc1cc(OCc2nc(N3CC4CCC(C3)O4)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: YDLUCTVUUDEGBX-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 539.64, ALogP 4.93, HBA 12, HBD 0, PSA 96.38, QED 0.29
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 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 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 513.6, ALogP 4.4, HBA 12, HBD 0, PSA 96.38, QED 0.31
Compound (SMILES): COc1cc(OCc2nc(C3CCOCC3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MYJLPJGPNYYZOV-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 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 512.61, ALogP 5.46, HBA 11, HBD 0, PSA 93.14, QED 0.28