lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1F)N1Cc2ccccc2C1
InChIKey: OEYZKMVTBDKGPK-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
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): O=C(Nc1ccc(Cl)cc1)N1Cc2ccccc2C1
InChIKey: JBUTWEOJUNYPLY-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q7RTX1
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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: Q8TE23
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): COC(=O)c1cccc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1
InChIKey: UKIZAQQWJSEFEW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 381.42, ALogP 3.01, HBA 7, HBD 3, PSA 109, QED 0.46
Compound (SMILES): CNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1F
InChIKey: LEHFYLKYODNMCD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 494.47, ALogP 4.52, HBA 6, HBD 4, PSA 111.8, QED 0.31
Compound (SMILES): O=C(NC1CCCc2ccccc21)c1cccc(Cl)c1O
InChIKey: ABJNKFPJTYZZNS-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
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 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 301.77, ALogP 3.85, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): CC1CCc2ccccc2C1NC(=O)c1cccc(O)c1O
InChIKey: XTNGMKYCGHEZCK-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
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 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.35, ALogP 3.15, HBA 3, HBD 3, PSA 69.56, QED 0.75
Compound (SMILES): O=C(N[C@@H]1CCCc2ccccc21)c1cccc(F)c1
InChIKey: VWOCXPIIRSDILN-MRXNPFEDSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
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 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 269.32, ALogP 3.63, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C(N[C@@H]1CCCc2ccccc21)c1cc(O)ccc1O
InChIKey: CHQZTZAAWGSMSD-OAHLLOKOSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
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 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 283.33, ALogP 2.91, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): Cc1nocc1C(=O)N[C@@H]1CCCc2ccccc21
InChIKey: FRSLVDVLRATTTO-CQSZACIVSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
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 = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 256.31, ALogP 2.79, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): Cc1oncc1C(=O)N[C@@H]1CCCc2ccccc21
InChIKey: ZDQLDACWUFQTPW-CQSZACIVSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
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 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 256.31, ALogP 2.79, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): Cc1c(F)c(F)c(C(=O)NC(C)C(C)C)c(F)c1F
InChIKey: AWCOWASAPCYANC-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 277.26, ALogP 3.33, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): Cc1c(F)c(F)c(C(=O)NC(C)C(C)(C)C)c(F)c1F
InChIKey: BFCZYAVQTFIPAJ-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 291.29, ALogP 3.72, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CC1CCCCC1NC(=O)c1cccc(OC(F)(F)F)c1
InChIKey: NIKZWMOHINLYGO-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 301.31, ALogP 3.89, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): O=C(N[C@@H]1CCCc2ccccc21)c1cccc(Cl)c1O
InChIKey: ABJNKFPJTYZZNS-OAHLLOKOSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 301.77, ALogP 3.85, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): O=C(NC1CCCc2c(O)cccc21)c1cccc(Cl)c1O
InChIKey: VUBFYWKSVHITEZ-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
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 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 317.77, ALogP 3.56, HBA 3, HBD 3, PSA 69.56, QED 0.79
Compound (SMILES): CC1CCC(NC(=O)c2cccc(Cl)c2O)c2ccccc21
InChIKey: YGMBEICXHIDISW-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
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 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 315.8, ALogP 4.41, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): COc1ccc2c(c1)CCCC2NC(=O)c1cccc(Cl)c1O
InChIKey: KFWFFDXFUSPCRV-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
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 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 331.8, ALogP 3.86, HBA 3, HBD 2, PSA 58.56, QED 0.9
Compound (SMILES): Cc1nocc1C(=O)NC1c2ccccc2CCC1C
InChIKey: SDXNKRQYZYBVOL-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
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 270.33, ALogP 3.04, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CC1CCc2ccccc2C1NC(=O)c1ccccc1O
InChIKey: XLLNENIOIULSIV-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
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 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 281.36, ALogP 3.45, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): COc1cccc2c1CCCC2NC(=O)c1cccc(O)c1O
InChIKey: CCJFBUOHWPLVNL-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
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 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 313.35, ALogP 2.91, HBA 4, HBD 3, PSA 78.79, QED 0.76
Compound (SMILES): Cc1nocc1C(=O)NC1CCC(C)c2ccccc21
InChIKey: SRHGDNRSAZYWAN-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
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 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 270.33, ALogP 3.35, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): COc1cccc2c1CCCC2NC(=O)c1conc1C
InChIKey: DGPBBPXGXHDOBA-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
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 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 286.33, ALogP 2.8, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): Cc1c(Cl)cccc1C(=O)N[C@H]1CCCc2ccccc21
InChIKey: AZFWBEORDSYVAA-KRWDZBQOSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
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 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 299.8, ALogP 4.46, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): Cc1cccc(C)c1C(=O)N[C@H]1CCCc2ccccc21
InChIKey: FJQQRAPQEJQHOR-KRWDZBQOSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
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 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 279.38, ALogP 4.11, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(C(C)C)C(C)C)cc1
InChIKey: NKRSJPHLOLDLKM-DHZHZOJOSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX1
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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 275.39, ALogP 3.51, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)/C=C/c1ccc(OC)cc1
InChIKey: UUPFPPKQWYXOFQ-JOZWUWCOSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX1
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 305.37, ALogP 2.41, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): CCCCC(NC(=O)/C=C/c1ccc(OC)cc1)C(=O)OC
InChIKey: JFQYWMLSWBXKGC-FMIVXFBMSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX1
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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 305.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): CC(CCc1ccccc1)NC(=O)/C=C/c1cccs1
InChIKey: UFYPQMSYIGRYNO-VAWYXSNFSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX1
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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 285.41, ALogP 3.9, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CCCC(CCC)NC(=O)/C=C/c1ccc(OC)cc1
InChIKey: FDALLDBIRFEWSC-JLHYYAGUSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX1
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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 275.39, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): CCCC(CCC)NC(=O)/C=C/c1cccs1
InChIKey: WDJCLYDFEGUBKX-MDZDMXLPSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX1
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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 251.4, ALogP 3.85, HBA 2, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CCC(CC)NC(=O)/C=C/c1ccc(OC)cc1
InChIKey: SPXCFGAFVLQEJK-DHZHZOJOSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX1
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 247.34, ALogP 3.01, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CCOc1ccc(/C=C/C(=O)N[C@@H](COC)CC(C)C)cc1
InChIKey: WDFOCRABEBXJBI-YCABEKBOSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX1
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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 305.42, ALogP 3.28, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): CCC/C=C\C(=O)NC(CCC)CCC
InChIKey: LTBOHMCYDZVLKI-FLIBITNWSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX1
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 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 211.35, ALogP 3.43, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)/C=C/c1ccsc1
InChIKey: QSPTWPRBVFTFJP-ZYOFXKKJSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX1
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 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 281.38, ALogP 2.47, HBA 4, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): C[C@@]1(c2cc(NC(=O)N3CC=CCC3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIKey: FUSXNZWCAWAAIL-YOEHRIQHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In Vitro Enzymatic BACE FRET Assay: The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2 nM) is pre-incubated for one hour with inhibitors, typically in about 1 uL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50 nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 400.38, ALogP 3.5, HBA 4, HBD 2, PSA 79.95, QED 0.59