lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: HEYDRRQYMSWMSI-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 347.42, ALogP 4.37, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): CN1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)CC1=O
InChIKey: YRKNWRNDKUKMSR-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 380.38, ALogP 2.41, HBA 5, HBD 1, PSA 86.63, QED 0.75
Compound (SMILES): COc1cc(OCc2csc(C)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MJOYITBVGFBTNC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 428.5, ALogP 4.57, HBA 10, HBD 0, PSA 83.91, QED 0.39
Compound (SMILES): COc1cc(OCc2csc(C(F)(F)F)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: NREGDMIGOWLBKQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 482.47, ALogP 5.28, HBA 10, HBD 0, PSA 83.91, QED 0.33
Compound (SMILES): COc1cc(OCc2csc(-c3ccccc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: RROGCGMHOWNSLD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 490.57, ALogP 5.92, HBA 10, HBD 0, PSA 83.91, QED 0.27
Compound (SMILES): COc1cc(OCc2nc(-c3ccccc3)cs2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: WMFQRGDWGQYTJQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 490.57, ALogP 5.92, HBA 10, HBD 0, PSA 83.91, QED 0.27
Compound (SMILES): COc1cc(OCc2csc(N3CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MUGGZJLOVWOLEY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 499.57, ALogP 4.09, HBA 12, HBD 0, PSA 96.38, QED 0.33
Compound (SMILES): COCCOCc1nc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cs1
InChIKey: CUQAZVNQNUWZDB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 502.57, ALogP 4.42, HBA 12, HBD 0, PSA 102.37, QED 0.24
Compound (SMILES): COc1cc(OCc2nsc(-c3ccccc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: WBIIJNUNSLZONO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 491.55, ALogP 5.32, HBA 11, HBD 0, PSA 96.8, QED 0.3
Compound (SMILES): COc1cc(OCc2nnc(-c3ccccc3)s2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: FNGDUOUXBBOESX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 491.55, ALogP 5.32, HBA 11, HBD 0, PSA 96.8, QED 0.3
Compound (SMILES): COc1cc(OCc2cn(-c3ccccc3)nn2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: UUGPJSSDEZNVQR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 474.5, ALogP 4.38, HBA 11, HBD 0, PSA 101.73, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3cnco3)cc2)cn1
InChIKey: LMCTYGSRGRBZQE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 453.91, ALogP 4.73, HBA 6, HBD 1, PSA 102.16, QED 0.42
Compound (SMILES): Cc1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3cnco3)cc2)n1
InChIKey: XKQBFQCHXFDUKO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 453.91, ALogP 4.73, HBA 6, HBD 1, PSA 102.16, QED 0.42
Compound (SMILES): CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1)c1cnco1
InChIKey: MCOKYRDLEAHNGP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 497.96, ALogP 4.32, HBA 6, HBD 1, PSA 116.21, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(N3CCOCC3)c(F)c2)cn1
InChIKey: AAHZBAYAPUITFQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 489.96, ALogP 4.05, HBA 6, HBD 1, PSA 88.6, QED 0.53
Compound (SMILES): Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C3(C)CCOCC3)cc2)cc[n+]1[O-]
InChIKey: SQCDQVFKGKHNKU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 501, ALogP 4.38, HBA 5, HBD 1, PSA 99.41, QED 0.31
Compound (SMILES): Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C3(C)CCOCC3)cc2)ccn1
InChIKey: QPGMNGYTRCAEGV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 485.01, ALogP 5.14, HBA 5, HBD 1, PSA 85.36, QED 0.49
Compound (SMILES): CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccn2)cc1)c1cnco1
InChIKey: SPRASFZFZZBKLY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 481.96, ALogP 5.08, HBA 6, HBD 1, PSA 102.16, QED 0.37
Compound (SMILES): Cc1ncccc1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C2(C)CCOCC2)cc1
InChIKey: GWJRFVGBHBERQB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 485.01, ALogP 5.14, HBA 5, HBD 1, PSA 85.36, QED 0.49
Compound (SMILES): O=C(c1cc[n+]([O-])cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCOCC2)c(F)c1
InChIKey: ORTVKHPKQRZATD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 491.93, ALogP 2.98, HBA 6, HBD 1, PSA 102.65, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)c[n+]1[O-]
InChIKey: VFMJIJSFZSUUSI-HDICACEKSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced calcium response pre-treated before TECK stimulation by Flou-4-AM dye based FLIPR assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 516.02, ALogP 3.93, HBA 6, HBD 1, PSA 102.65, QED 0.3
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)/C=C/c1ccccc1
InChIKey: OXFYLVKTVPTJPQ-ATWMFIQVSA-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 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 275.35, ALogP 2.4, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CC(C)/C=C/C(=O)NC1CCCCC1C
InChIKey: WOUPUNMQOBWBNE-CMDGGOBGSA-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 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 209.33, ALogP 2.89, HBA 1, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): CCOc1ccc(/C=C/C(=O)NC(C)CC)cc1
InChIKey: LZEXRTNIFSTXMA-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 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 247.34, ALogP 3.01, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CCC(COC)NC(=O)/C=C/c1ccc(OC)cc1
InChIKey: FRBJAHIYHISEHJ-JXMROGBWSA-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 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 263.34, ALogP 2.25, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CCCC(CCC)NC(=O)/C=C/c1ccsc1
InChIKey: VQSNKDCHGBOKQH-BQYQJAHWSA-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 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 251.4, ALogP 3.85, HBA 2, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): Cc1c(CNC(=O)C(=O)NCCc2ccccn2)sc2ccccc12
InChIKey: IWLKXJBGIQBUFN-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 353.45, ALogP 2.58, HBA 4, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): CC(C)Oc1ccccc1CNC(=O)C(=O)NCCc1ccccn1
InChIKey: NLONYEFCEHMVQI-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 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 341.41, ALogP 1.84, HBA 4, HBD 2, PSA 80.32, QED 0.75
Compound (SMILES): CCCC(CCC)NC(=O)Nc1ccccc1Cl
InChIKey: PLQIOBJBRHVWCK-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 268.79, ALogP 4.43, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CCC(NC(=O)Nc1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: JTBRLQCCDKEGMZ-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 323.22, ALogP 5.27, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CC1CCCCC1NC(=O)Nc1ccccc1Cl
InChIKey: NGKJEJAWKBYWPW-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 266.77, ALogP 4.04, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCCC(CCC)NC(=O)Nc1ccccc1F
InChIKey: LSKZUDPNGADTHU-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 252.33, ALogP 3.92, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CC(NC(=O)Nc1ccccc1Cl)C1CCCCC1
InChIKey: KMXHQZQVMIINFU-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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 280.8, ALogP 4.43, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CC(C)c1ccc(NC(=O)NCCc2ccccn2)cc1
InChIKey: FBBKXEXODQXACY-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 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 283.38, ALogP 3.57, HBA 2, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1Cl)NC1CCCc2ccccc21
InChIKey: KRANHGYMKVJEBT-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 = 990 nM (pChEMBL 6)
Descriptors: MW 300.79, ALogP 4.54, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)NC2CCCCC2C)c(OC)c1
InChIKey: JGPOUHOBVHIANB-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 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 292.38, ALogP 3.4, HBA 3, HBD 2, PSA 59.59, QED 0.89
Compound (SMILES): CCCC(CCC)NC(=O)Nc1ccccc1CC
InChIKey: ABIJBGYPPXJVJZ-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 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 262.4, ALogP 4.34, HBA 1, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): CCOc1ccc(NC(=O)NC2CCCCC2C)cc1
InChIKey: XFRHJZZSOHSRBG-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 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 276.38, ALogP 3.79, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): COc1ccccc1NC(=O)NC1CCCCC1C
InChIKey: GUCYJTFAYNKTRQ-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 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 262.35, ALogP 3.4, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): COc1cccc(C(=O)N[C@H]2CCCc3ccccc32)c1O
InChIKey: WIHMYTOSSKQNJZ-HNNXBMFYSA-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 297.35, ALogP 3.21, HBA 3, HBD 2, PSA 58.56, QED 0.91
Compound (SMILES): COC[C@H](NC(=O)c1ccc(OC)c(C)c1)c1ccccc1
InChIKey: PNCCSSZHJFSBRY-INIZCTEOSA-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 299.37, ALogP 3.12, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1cc(C)c(OC)c(C)c1
InChIKey: WWVSVLLKLKHSEK-CQSZACIVSA-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 307.39, ALogP 2.63, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): CCC(NC(=O)c1ccc(OC)c(C)c1)c1ccc(OC)cc1
InChIKey: UQVOHSLSCUUZBC-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 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 313.4, ALogP 3.89, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CCCC(COC)NC(=O)c1ccc(OC)c(C)c1
InChIKey: RAUQBCXQNPMQKX-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 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 265.35, ALogP 2.55, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): COc1ccc(C(=O)NC(CO)CC(C)C)cc1Cl
InChIKey: YVYZLARVZDWSBU-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 285.77, ALogP 2.49, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1cccc(C)c1
InChIKey: WWTYUSJMIZYFHG-CYBMUJFWSA-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 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 263.34, ALogP 2.31, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COc1ccc(C(=O)NC(C)c2ccc(C)cc2)cc1Cl
InChIKey: CLPNXRRXVLESHE-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 303.79, ALogP 4.15, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc(OC)cc1O
InChIKey: XNSWYQMFAJYXOK-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 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 265.35, ALogP 3.1, HBA 3, HBD 2, PSA 58.56, QED 0.8
Compound (SMILES): Cc1cc(C(=O)NC2CCCc3ccccc32)ccc1O
InChIKey: JIXCYBSSVGILMV-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 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 281.36, ALogP 3.51, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): CCOC(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccc(OC)c(Cl)c1
InChIKey: MFFUFPLGFCEWMI-GXTWGEPZSA-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 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 339.82, ALogP 3.2, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)c2ccccc2-c2ccccc2)c(OC)c1
InChIKey: QCXJMIRCJDFNCE-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 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 347.41, ALogP 4.3, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): C=Cc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1
InChIKey: DDAYYXXMLAVEIZ-SFHVURJKSA-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 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 277.37, ALogP 4.14, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): COc1ccc(C(=O)NC2CCc3ccccc32)cc1Cl
InChIKey: XZEJAWNMLGDPGW-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 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 301.77, ALogP 3.77, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): COc1ccc(CNC(=O)C(=O)NCCc2ccco2)c(OC)c1
InChIKey: ZDMKUHLTSPSHED-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 332.36, ALogP 1.27, HBA 5, HBD 2, PSA 89.8, QED 0.75
Compound (SMILES): COc1ccc(C(=O)NC(C)CCc2ccccc2)cc1C
InChIKey: SVDWQCUNQVQYOR-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 297.4, ALogP 3.75, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): COc1ccc(C(=O)NC2CCCCC2C)cc1Cl
InChIKey: CHJHGLUXKTYTKM-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 281.78, ALogP 3.66, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): C=Cc1ccc(C(=O)NC(CCC)CCC)cc1
InChIKey: FLJHNTIHXDCNPM-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 245.37, ALogP 4.03, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc(OC)cc1
InChIKey: SVONUDLCQUTJQL-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 249.35, ALogP 3.39, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): CCCC(C)NC(=O)c1ccc(OC)c(Cl)c1
InChIKey: UFVWNNGCADKSIQ-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 255.75, ALogP 3.27, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCCC(CC)NC(=O)c1ccc(C)c(SC)c1
InChIKey: KVJGBTMFORWIGE-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 265.42, ALogP 4.03, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCCOc1ccc(C(=O)N[C@H](CC(C)C)C(=O)OC)cc1
InChIKey: OAYYZPAJZYKKHW-OAHLLOKOSA-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 307.39, ALogP 2.79, HBA 4, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): CCCC(CCC)NC(=O)c1cccc(C)c1
InChIKey: PYULILVJJTYTHN-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 233.35, ALogP 3.69, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CCCC(CCC)NC(=O)c1cccc(OC)c1O
InChIKey: GCDGUOOBTACQBH-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 265.35, ALogP 3.1, HBA 3, HBD 2, PSA 58.56, QED 0.8
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1cc(C)cc(C)c1
InChIKey: AFHZFBSTOMZPEW-CQSZACIVSA-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 277.36, ALogP 2.62, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): COC(=O)C(CCSC)NC(=O)c1ccc(OC)c(C)c1
InChIKey: IMVPFLHSADPTRX-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 311.4, ALogP 2.03, HBA 5, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): COc1cccc(C(=O)NC2CCCc3ccccc32)c1O
InChIKey: WIHMYTOSSKQNJZ-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 297.35, ALogP 3.21, HBA 3, HBD 2, PSA 58.56, QED 0.91
Compound (SMILES): CSc1ccc(C(=O)NC(C(C)C)C(C)C)cc1C
InChIKey: HZRMJXJKPFOIEF-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 279.45, ALogP 4.13, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): COc1ccc([C@@H](C)NC(=O)c2ccc(OC)c(Cl)c2)cc1
InChIKey: GPNODRDZNZKQRH-LLVKDONJSA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 319.79, ALogP 3.85, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CCCC(CCC)NC(=O)c1cccc(OC)c1
InChIKey: FIGQGAQQKWFKQK-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 249.35, ALogP 3.39, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): CCCc1ccc(C(=O)N[C@H](CC(C)C)C(=O)OC)cc1
InChIKey: BVSBWHHXIYFFKC-OAHLLOKOSA-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 291.39, ALogP 2.96, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): CCCC(NC(=O)c1ccc(OC)c(C)c1)C(C)C
InChIKey: UYRUOZRSGLOMLH-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 263.38, ALogP 3.56, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCSc1ccc(C(=O)N[C@H](CC(C)C)C(=O)OC)cc1
InChIKey: ONOUMBXJXXLCKR-CQSZACIVSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.43, ALogP 3.12, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc(OC)c(C)c1
InChIKey: OONPJHFPJDACJN-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 263.38, ALogP 3.7, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): COC(=O)[C@H](NC(=O)c1ccc(C)c(C)c1)C(C)C
InChIKey: BIVZHQFVUZMHHD-CYBMUJFWSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 263.34, ALogP 2.23, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(OC)c(C)c1
InChIKey: JYWPFMBYXNCPSE-CYBMUJFWSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 293.36, ALogP 2.32, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): CCOc1ccc(C(=O)NC(CC)CC)cc1C
InChIKey: SKWXZSSYWIXDMG-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 249.35, ALogP 3.31, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COC[C@@H](CC(C)C)NC(=O)c1ccc(SC)c(C)c1
InChIKey: GFYUEMJKWMBDHT-CQSZACIVSA-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 295.45, ALogP 3.51, HBA 3, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)c2ccncc2-n2cccc2)c(OC)c1
InChIKey: WXWNLNAJGIZZQP-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 337.38, ALogP 2.82, HBA 5, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): CCCC(NC(=O)c1ccc(OC)c(Cl)c1)C(=O)OC
InChIKey: HVUZGFNDSUISGO-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 299.75, ALogP 2.42, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc(OCC)cc1
InChIKey: MXMUNIOCJVCFSX-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 263.38, ALogP 3.78, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(C)cc1
InChIKey: LSFVRSSNUJJDFR-CYBMUJFWSA-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 263.34, ALogP 2.31, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCCC(CCC)NC(=O)c1cccc(C(F)(F)F)c1
InChIKey: BYERWAXWQNDKRF-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 287.32, ALogP 4.4, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc(CC)cc1
InChIKey: AFOSDRNJJTYPHG-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 247.38, ALogP 3.95, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CCOc1ccc(C(=O)NC(CC)CC(C)C)cc1C
InChIKey: LYDMQAUMDGKJIS-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 277.41, ALogP 3.95, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(C)c(OC)c1
InChIKey: NITQCZNQNPBXQZ-CYBMUJFWSA-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 293.36, ALogP 2.32, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc(OC)c(F)c1
InChIKey: BERBEKAZUFOGAI-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 267.34, ALogP 3.53, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2c(c1)OCO2
InChIKey: LSWZFWPMIOHBFY-LLVKDONJSA-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 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 293.32, ALogP 1.73, HBA 5, HBD 1, PSA 73.86, QED 0.84
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2c(c1)CCO2
InChIKey: RIBCPWLGAUQDOC-CYBMUJFWSA-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 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 291.35, ALogP 1.94, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): O=C(N[C@H]1CCCc2ccccc21)c1ccc2c(c1)OCO2
InChIKey: QGWHBHBJGPJINC-HNNXBMFYSA-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 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 295.34, ALogP 3.22, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): CC(CCc1ccccc1)NC(=O)c1ccc2c(c1)OCO2
InChIKey: HWBAYYDSIVJAOO-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 297.35, ALogP 3.17, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCCC(NC(=O)c1ccc2c(c1)OCO2)C(=O)OC
InChIKey: JWRJQQGSACLZEM-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 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 279.29, ALogP 1.49, HBA 5, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: YNPBLENJPPGSBO-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 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 263.34, ALogP 3.57, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CCCOC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2c(c1)OCO2
InChIKey: FCCQBJGDYKLQME-CYBMUJFWSA-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 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.37, ALogP 2.51, HBA 5, HBD 1, PSA 73.86, QED 0.78
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc2c(c1)CCO2
InChIKey: QEYYYBHPZXETHN-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 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 261.36, ALogP 3.32, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCCC(CC)NC(=O)c1ccc2c(c1)OCO2
InChIKey: UUNHMRYNYQADKI-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 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 249.31, ALogP 2.72, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): CCCC(CC)NC(=O)c1ccc(SC)c(C)c1
InChIKey: WRIRHZFPCBDJSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 265.42, ALogP 4.03, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCCCC(NC(=O)c1ccc(OC)c(Cl)c1)C(=O)OC
InChIKey: NPHQZBUDOCHSAE-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 313.78, ALogP 2.81, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): CCCC(CC)NC(=O)c1ccc(C)c(C)c1
InChIKey: JEDSLLJAFFZQLO-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 233.35, ALogP 3.61, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): C=Cc1ccc(C(=O)N[C@H](CC(C)C)C(=O)OC)cc1
InChIKey: WBSOFZAAUGZFJD-CQSZACIVSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 275.35, ALogP 2.65, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc(Br)o1
InChIKey: XSHBFGAZOZSQBT-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 288.19, ALogP 3.74, HBA 2, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): CCCC(CCC)NC(=O)c1cc(C)c(C)o1
InChIKey: AQYOYCPSCVPLOW-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 237.34, ALogP 3.6, HBA 2, HBD 1, PSA 42.24, QED 0.82
Compound (SMILES): Cc1ccoc1C(=O)NC1CCCC(C)C1C
InChIKey: NTVFZILKIDFDOB-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 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 235.33, ALogP 3.14, HBA 2, HBD 1, PSA 42.24, QED 0.86
Compound (SMILES): CCCC(CC(C)C)NC(=O)c1cc2cc(C)ccc2o1
InChIKey: WTPSIRSRIARFGK-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 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 287.4, ALogP 4.69, HBA 2, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): Cc1cc(C(=O)NC2CCCCC2C)oc1C
InChIKey: GSUBZHBREAMLCH-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 235.33, ALogP 3.2, HBA 2, HBD 1, PSA 42.24, QED 0.85
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1cc2ccccc2[nH]1
InChIKey: QVDCYJDUOYGMKU-CQSZACIVSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 288.35, ALogP 2.49, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc2cc[nH]c2c1
InChIKey: IYJQHMVFYUJDKH-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 258.37, ALogP 3.87, HBA 1, HBD 2, PSA 44.89, QED 0.81