lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1C2CC1CN(C1COC1)C2
InChIKey: IAOWLAIXXAUNAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 421.47, ALogP 3.56, HBA 6, HBD 1, PSA 69.2, QED 0.82
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(Cl)c2)cc1C1C2CC1CN(C1COC1)C2
InChIKey: ZLWLZHGCWWYAHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.92, ALogP 3.2, HBA 6, HBD 1, PSA 69.2, QED 0.87
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1C2CC1CN(C1COC1)C2
InChIKey: HIRKOWHMKNYHOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 437.47, ALogP 3.44, HBA 7, HBD 1, PSA 78.43, QED 0.77
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O
InChIKey: HLWURFKMDLAKOD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 353.4, ALogP 1.21, HBA 8, HBD 3, PSA 156.44, QED 0.72
Compound (SMILES): CC(C)c1cc(O)c(I)cc1Oc1cnc(N)nc1N
InChIKey: QHEAZCABDDLXHC-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHO-K1 cells assessed as effect on calcium level incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 386.19, ALogP 2.87, HBA 6, HBD 3, PSA 107.28, QED 0.7
Compound (SMILES): CCCC(CC(C)C)NC(=O)c1ccc(OCC)c(C)c1
InChIKey: MAYNFBRAXHUXND-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 291.44, ALogP 4.34, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc(SC)cc1
InChIKey: AJGDJERGGFTLHW-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 265.42, ALogP 4.11, HBA 2, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): COc1ccc2nc(NC(=O)CNC(=O)CC(NC(=O)c3ccccc3)c3ccccc3)sc2n1
InChIKey: UOKMLEVMPVWQRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 489.56, ALogP 3.32, HBA 7, HBD 3, PSA 122.31, QED 0.33
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NC3CN(C(=O)OC(C)(C)C)Cc4ccccc43)cc2)cc1
InChIKey: AZTMCOHKAHMWOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 513.64, ALogP 5.25, HBA 4, HBD 2, PSA 87.74, QED 0.47
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NC3CNCc4ccccc43)cc2)cc1
InChIKey: ZEGLWOVBWQUGAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.52, ALogP 3.61, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): O=C(CC(NC(=O)c1ccccc1)c1ccccc1)Nc1nc2ccc(O)cc2s1
InChIKey: LFLCPJKSGMGJCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.49, ALogP 4.5, HBA 5, HBD 3, PSA 91.32, QED 0.43
Compound (SMILES): O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCC(=O)Nc1nc2ccc(O)cc2s1
InChIKey: JLWAPCVOOMQYLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 474.54, ALogP 3.62, HBA 6, HBD 4, PSA 120.42, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)cc1
InChIKey: GWVGROVLTTVHKF-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 326.18, ALogP 4.26, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CC(C)C(NC(=O)c1c(O)cccc1O)C(C)C
InChIKey: LWOQISQSCNHGQI-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 251.33, ALogP 2.51, HBA 3, HBD 3, PSA 69.56, QED 0.77
Compound (SMILES): Cc1c(F)c(F)c(C(=O)NC2CCCCCC2)c(F)c1F
InChIKey: JGBAQQHGWIZYTD-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 303.3, ALogP 4, HBA 1, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): CC1CCCCC1NC(=O)c1cc(F)cc(Cl)c1
InChIKey: LPAZGVFYMWFTOY-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 269.75, ALogP 3.79, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(NC1CCCc2ccccc21)c1c(Cl)cccc1Cl
InChIKey: KAZANHGJRNLSEA-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 320.22, ALogP 4.8, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC1CCc2ccccc2C1NC(=O)c1cccc(Cl)c1O
InChIKey: MBGFFYGMIRQHJW-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 315.8, ALogP 4.1, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): CCC(CC)NC(=O)Nc1ccc(OC)cc1OC
InChIKey: MKPYVVGZGXAJKF-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 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 266.34, ALogP 3.01, HBA 3, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): CCOc1ccc(CNC(=O)C(=O)NCCc2ccc(C)cn2)c(OC)c1
InChIKey: LOKOIMZGPAZXJU-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 371.44, ALogP 1.77, HBA 5, HBD 2, PSA 89.55, QED 0.69
Compound (SMILES): CCC(NC(=O)c1ccc(OC)c(C)c1)C(C)C
InChIKey: KXXUKYJRQGOCON-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 249.35, ALogP 3.17, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCC[C@@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)OC
InChIKey: ZXFHIDDMCXJWLP-LLVKDONJSA-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 293.32, ALogP 1.88, HBA 5, HBD 1, PSA 73.86, QED 0.81
Compound (SMILES): CCC(NC(=O)c1cc2cc(OC)ccc2o1)C(C)C
InChIKey: ZQRXBEISTIOTPZ-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 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 275.35, ALogP 3.61, HBA 3, HBD 1, PSA 51.47, QED 0.91
Compound (SMILES): CCOc1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: PRQPWTUAFWLRJS-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 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 310.18, ALogP 4.64, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)N1CCc2ccccc2C1
InChIKey: ZNKMDRYIMHADOQ-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 300.79, ALogP 4.24, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): COc1ccc(OC(C)C(=O)[O-])cc1.[Na+]
InChIKey: SKORRGYRKQDXRS-UHFFFAOYSA-M
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Inhibition of human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15/i1 assessed as EC50 for saccharin-induced response at 10 uM (Rvb = 42 +/- 3 uM)
Measurement: EC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 196.2, ALogP 1.55, HBA 3, HBD 1, PSA 55.76, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2ccc(F)c(Cl)c2)c(OC)c1
InChIKey: IAMRBMAHRYUKFR-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.72, ALogP 3.75, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): COc1c(Cl)ccc(Cl)c1C(=O)Nc1ccc(C)cc1C
InChIKey: LMYGHJZQDHRZFC-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 324.21, ALogP 4.87, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCc1cccc(NC(=O)c2c(C)cccc2OC)c1
InChIKey: GZICQPXOXDKMDH-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 269.34, ALogP 3.82, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): Cc1cc(Br)cc(C)c1NC(=O)N1Cc2ccccc2C1
InChIKey: LCGQDDFQGZDTEC-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/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 345.24, ALogP 4.61, HBA 1, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)N1Cc2ccccc2C1
InChIKey: UGIUORRPDYXTCQ-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/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 297.31, ALogP 3.45, HBA 3, HBD 1, PSA 75.48, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N1Cc2ccccc2C1
InChIKey: NGHCUWDIYHFKMK-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 274.27, ALogP 3.51, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1c(NC(=O)N2Cc3ccccc3C2)cccc1[N+](=O)[O-]
InChIKey: KKRDVCJRKOFMCJ-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.31, ALogP 3.45, HBA 3, HBD 1, PSA 75.48, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1F)N1Cc2ccccc2C1
InChIKey: OEYZKMVTBDKGPK-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 292.26, ALogP 3.65, HBA 1, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)N2Cc3ccccc3C2)cc1
InChIKey: WMKUUERVVQDFBK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoindoline urea-based Oregon green (488) probe incubated for 3 hrs by TR-FRET assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 252.32, ALogP 3.54, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1Cc2ccccc2C1
InChIKey: JBUTWEOJUNYPLY-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 272.74, ALogP 3.89, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1Cl)N1Cc2ccccc2C1
InChIKey: KMNNNCBNJDQGQU-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 272.74, ALogP 3.89, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)N1Cc2ccccc2C1
InChIKey: LXGVPTORAWHLPH-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 307.18, ALogP 4.54, HBA 1, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)N2Cc3ccccc3C2)cc1
InChIKey: KOGRIWQPVIODEL-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.32, ALogP 3.24, HBA 2, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)N1CCc2ccccc2C1
InChIKey: CVBHLGWVXZHIND-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 321.21, ALogP 4.58, HBA 1, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): N#Cc1ccccc1NC(=O)N1CCc2ccccc2C1
InChIKey: NZTGTSKWOQMAPS-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.33, ALogP 3.15, HBA 2, HBD 1, PSA 56.13, QED 0.87
Compound (SMILES): Cc1c(Cl)cccc1C(=O)NC1CCCCC1C
InChIKey: LFIDCXAJZUOBRD-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 265.78, ALogP 3.96, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CC1CCCCC1NC(=O)c1ccc(F)c(F)c1
InChIKey: XYXJRIQERILJCN-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 253.29, ALogP 3.27, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1cc(C)cc(C(=O)NC2CCCCC2C)c1
InChIKey: SIODCMDAJSWLQO-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 245.37, ALogP 3.61, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCOc1ccc(CCNC(=O)c2ccnn2C)cc1
InChIKey: CCUVLRFSYSRLDN-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 273.34, ALogP 1.79, HBA 4, HBD 1, PSA 56.15, QED 0.87
Compound (SMILES): COc1c(Cl)ccc(Cl)c1C(=O)Nc1ccccc1F
InChIKey: CKULBKBTFGAIIB-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 314.14, ALogP 4.39, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1cc(Cl)c(NC(=O)c2cccc(C(F)(F)F)c2)c(OC)c1
InChIKey: JVAVXFLYSSCKEJ-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.73, ALogP 4.63, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): COc1c(Cl)cc(C(=O)Nc2ccc(C)cc2C)cc1Cl
InChIKey: DGCGVUMZFZLSRR-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/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 324.21, ALogP 4.87, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(F)c(Cl)c1
InChIKey: RURYTEMNIFIKOT-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 325.67, ALogP 3.6, HBA 4, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): COc1c(Cl)cc(C(=O)Nc2ccccc2C)cc1Cl
InChIKey: MAPJFGCFANYKLQ-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 310.18, ALogP 4.56, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): N#Cc1c(F)cccc1NC(=O)c1ccc(Cl)cc1Cl
InChIKey: HICCRVPOYOCGOL-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 309.13, ALogP 4.26, HBA 2, HBD 1, PSA 52.89, QED 0.9
Compound (SMILES): N#Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: KYXIYCVFAJYFRB-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 291.14, ALogP 4.12, HBA 2, HBD 1, PSA 52.89, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)c(C)c2)c(C)c1
InChIKey: QOQYWTCNYJDFGN-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 273.76, ALogP 4.52, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CC1CCCCC1NC(=O)c1cccc(C(F)(F)F)c1F
InChIKey: NEFRWPFMSBBPRH-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 303.3, ALogP 4.15, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1cccc(C(=O)NC2CCCCC2C)c1C
InChIKey: XPPOJMMMFBPMME-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 245.37, ALogP 3.61, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC1CCCC(NC(=O)c2c(Cl)cccc2Cl)C1C
InChIKey: NMFNHTXPZNJKPS-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 300.23, ALogP 4.55, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC1CCCCC1NC(=O)c1ccnc(F)c1
InChIKey: XAUJYEPLUXYYNZ-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 236.29, ALogP 2.53, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): Cc1cc(C)c(C(=O)NC2CCCCC2)c(C)c1
InChIKey: ADTNTYMWAQMIOR-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 245.37, ALogP 3.67, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)NC2CCC(C)CC2)c(O)c1
InChIKey: ZSIVXDPDGHLFOT-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 247.34, ALogP 3.01, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): Cc1c(F)c(F)c(C(=O)NCC(C)C)c(F)c1F
InChIKey: GKQILTTXOHAATM-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 263.23, ALogP 2.94, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cc1c(F)c(F)c(C(=O)NC(C)CCC(C)C)c(F)c1F
InChIKey: HVLYDTYMWSYGSD-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 305.31, ALogP 4.11, HBA 1, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): CC1CCCCC1NC(=O)c1ccc2nonc2c1
InChIKey: URELNQYWUINMAC-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 259.31, ALogP 2.53, HBA 4, HBD 1, PSA 68.02, QED 0.9
Compound (SMILES): COc1cccc(C(=O)NC2CCC(C)CC2)c1O
InChIKey: QXEDBYRMFLRCJU-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 263.34, ALogP 2.71, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): CC12CCC(C1)C(C)(C)C2NCC(=O)c1cccs1
InChIKey: DNGPNBYAZUGKIZ-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 277.43, ALogP 3.74, HBA 3, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC1CCCC(NC(=O)Cc2c(F)c(F)c(F)c(F)c2F)C1C
InChIKey: JVLAVZLLYNRWSM-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 335.32, ALogP 3.87, HBA 1, HBD 1, PSA 29.1, QED 0.51
Compound (SMILES): CCC(CC)NC(=O)c1cccc(Cl)c1Cl
InChIKey: FAUPTITWILSDTH-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 260.16, ALogP 3.91, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CC1CCCC(NC(=O)c2cccc(Cl)c2Cl)C1C
InChIKey: KKPLMARZAHHRSE-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.23, ALogP 4.55, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC1CCCC(NC(=O)c2cc(F)ccc2F)C1C
InChIKey: KJOKFZAAMSXDOL-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 267.32, ALogP 3.52, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CC1CCCCC1NC(=O)c1nsc(Cl)c1Cl
InChIKey: KCPWVUWKQVKUGH-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 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 293.22, ALogP 3.76, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Cc1c(F)c(F)c(C(=O)N[C@H](C)C(C)C)c(F)c1F
InChIKey: AWCOWASAPCYANC-SSDOTTSWSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 277.26, ALogP 3.33, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): COc1c(Cl)ccc(Cl)c1C(=O)NC1CCCC(C)C1C
InChIKey: GTBFKVOQAVEOFC-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 330.26, ALogP 4.56, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): Cc1cc(C)c(C(=O)NC2CCCCCC2)c(C)c1
InChIKey: CQDMFDDDDTZAFF-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 259.39, ALogP 4.06, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): Cc1cc(C)c(C(=O)NC2CCCC(C)C2C)c(C)c1
InChIKey: HQSUKTPMZBZAGZ-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 273.42, ALogP 4.17, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=C(NC1CCc2ccccc21)c1cccc(Cl)c1O
InChIKey: JPKUNLQDEMYSTN-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 287.75, ALogP 3.46, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): Cc1ccc2ccccc2c1C(=O)NC1CCCCC1C
InChIKey: BLYIWGGGWHEMPB-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/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 281.4, ALogP 4.46, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CC1CCCCC1NC(=O)c1ccc(F)c(Cl)c1
InChIKey: XZXVYGFBQYZXFD-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 269.75, ALogP 3.79, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CC1CCCCC1NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: QWVKTDRQWQGRHJ-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 286.2, ALogP 4.3, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CC1CCCC(NC(=O)c2cncc(Br)c2)C1C
InChIKey: YTBDTVOGRJWUTB-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 311.22, ALogP 3.4, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CC1CCCCC1NC(=O)c1ccnc(Cl)c1
InChIKey: TUUZGEHSAYNYQT-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 252.75, ALogP 3.04, HBA 2, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): Cc1cccc(C(=O)NC2CCCCC2C)c1Cl
InChIKey: XXXVUTUYZXWZJN-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 265.78, ALogP 3.96, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1c(F)c(F)c(C(=O)NC2CCCC2)c(F)c1F
InChIKey: QPFJGYQWEHJTRL-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 275.24, ALogP 3.22, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CC1CCCCC1NC(=O)c1cccc(C(F)(F)F)c1
InChIKey: JCEJTECKSIJOKH-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 285.31, ALogP 4.01, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CC1CCC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)CC1
InChIKey: WVLWUQFYHVDXPJ-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 303.3, ALogP 4.15, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1c(F)c(F)c(C(=O)N[C@H](C)C(C)(C)C)c(F)c1F
InChIKey: BFCZYAVQTFIPAJ-SSDOTTSWSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/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 291.29, ALogP 3.72, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CC1CCCCC1NC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIKey: HQMPCSOHSMGUIV-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 303.3, ALogP 4.15, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC1CCCCC1NC(=O)c1cc(Cl)ccc1Cl
InChIKey: NRCGBTNKVHZSDR-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 286.2, ALogP 4.3, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCCCC(C)NC(=O)c1c(F)c(F)c(C)c(F)c1F
InChIKey: HTYBFQRTYCGJIQ-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/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 291.29, ALogP 3.86, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): COc1c(Cl)cc(Cl)c(OC)c1C(=O)NC1CCCCC1C
InChIKey: TXKPZTXKDZJITP-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/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 346.25, ALogP 4.32, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): Cc1cc(C)c(C(=O)NC2CCCCC2C)c(C)c1
InChIKey: GBARFZOZUSTMOK-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 259.39, ALogP 3.92, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1c(Cl)ccc(Cl)c1C(=O)NC1CCCCC1C
InChIKey: IFKOYLTVBZCEOQ-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 316.23, ALogP 4.31, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cc1c(F)c(F)c(C(=O)N[C@@H](C)C(C)(C)C)c(F)c1F
InChIKey: BFCZYAVQTFIPAJ-ZETCQYMHSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 291.29, ALogP 3.72, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CC1CCCCC1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OQVDORNEBNYTMQ-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/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 286.2, ALogP 4.3, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1cc(C(=O)NC2CCCCC2C)cc(Cl)n1
InChIKey: IDALPAFGSDIACT-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 282.77, ALogP 3.05, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): Cc1c(F)c(F)c(C(=O)N[C@@H]2CC3CCC2C3)c(F)c1F
InChIKey: IJMYMZXOHXKQLC-AMDVSUOASA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 301.28, ALogP 3.47, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CCC(COC)NC(=O)c1ccc(C)cc1C
InChIKey: GCXJNBZLJLUUID-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 235.33, ALogP 2.46, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1c(F)c(F)c(C(=O)NC2CCCC(C)C2C)c(F)c1F
InChIKey: GDINDIIULAXIGS-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 317.33, ALogP 4.11, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CC1CCCC(NC(=O)c2ccnc(Cl)c2)C1C
InChIKey: CCLPZPFYINXOKL-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 266.77, ALogP 3.29, HBA 2, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): Cc1c(F)c(F)c(C(=O)NC2CCCCC2)c(F)c1F
InChIKey: JCZUEKFWJXFJNZ-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/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 289.27, ALogP 3.61, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): COc1c(Cl)ccc(Cl)c1C(=O)NC1CCCc2ccccc21
InChIKey: NYMRJNXEXQNOKZ-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 350.25, ALogP 4.81, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): O=C(N[C@@H]1CCCc2ccccc21)c1cccc(O)c1O
InChIKey: KGAOBKXKPGFHBN-CQSZACIVSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 283.33, ALogP 2.91, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): COc1cccc2c1CCCC2NC(=O)c1cc(O)ccc1O
InChIKey: AUMZJANRPWWZRO-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 313.35, ALogP 2.91, HBA 4, HBD 3, PSA 78.79, QED 0.76
Compound (SMILES): Cc1c(F)cccc1C(=O)N[C@H]1CCCc2ccccc21
InChIKey: DWASTUAUCPUPLX-KRWDZBQOSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.35, ALogP 3.94, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): COc1ccc(Cl)c(OC)c1C(=O)N[C@H]1CCCc2ccccc21
InChIKey: FBARJSJUBGXSRC-HNNXBMFYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 345.83, ALogP 4.16, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): O=C(N[C@@H]1CCCc2ccccc21)c1cncc(Br)c1
InChIKey: ZPXACHIUXSNLMG-OAHLLOKOSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 331.21, ALogP 3.65, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C(N[C@@H]1CCCc2ccccc21)c1cccc(Cl)c1
InChIKey: GKFMLLREBZUWSA-MRXNPFEDSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 285.77, ALogP 4.15, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCOc4ccccc43)nc2c1
InChIKey: BRLJMTPGCJFYGH-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 383.41, ALogP 4.53, HBA 5, HBD 1, PSA 75.55, QED 0.56
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-n3ccc4ccccc43)nc2c1
InChIKey: OIRPGAZNLOQRDX-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 365.39, ALogP 4.94, HBA 4, HBD 1, PSA 68.01, QED 0.49
Compound (SMILES): COc1cccc(-c2nc3ccc(C(=O)O)cc3nc2N(C)C(C)C)c1
InChIKey: SAZXAYVKLHFVGW-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 351.41, ALogP 3.85, HBA 5, HBD 1, PSA 75.55, QED 0.75
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cccc(F)c1
InChIKey: JMDMGVXBOASNDN-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 339.37, ALogP 3.98, HBA 4, HBD 1, PSA 66.32, QED 0.78