lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2[nH]ccc2c1
InChIKey: XWQXXXDGMBAHSZ-CQSZACIVSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 1010 nM (pChEMBL 6)
Descriptors: MW 288.35, ALogP 2.49, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2ncccc2c1
InChIKey: BZMYUNLRYNGVGA-OAHLLOKOSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 300.36, ALogP 2.55, HBA 4, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc(C)s1
InChIKey: PUMFKYOQTPKGGL-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 239.38, ALogP 3.76, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)NC2CCCc3ccccc32)s1
InChIKey: CMPPUMAJEZUJRO-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 271.38, ALogP 3.86, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2ccccc2c1
InChIKey: UOQVBNDQRYACNR-MRXNPFEDSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 299.37, ALogP 3.16, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCCCC(CCCC)NC(=O)c1ccc2c(c1)OCO2
InChIKey: AQMZGFNTWSDRHT-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 291.39, ALogP 3.89, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)OC
InChIKey: PRYHOLKGJQLHRX-NOZJJQNGSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 293.32, ALogP 1.73, HBA 5, HBD 1, PSA 73.86, QED 0.84
Compound (SMILES): CCCCC(NC(=O)c1ccc2c(c1)OCO2)C(=O)OC
InChIKey: ZXFHIDDMCXJWLP-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 293.32, ALogP 1.88, HBA 5, HBD 1, PSA 73.86, QED 0.81
Compound (SMILES): COc1ccc2oc(C(=O)NC(C(C)C)C(C)C)cc2c1
InChIKey: UMGUNXVXHGWDAR-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 289.38, ALogP 3.85, HBA 3, HBD 1, PSA 51.47, QED 0.91
Compound (SMILES): CCCC(CC(C)C)NC(=O)c1cc2cc(OC)ccc2o1
InChIKey: UTTIBTOEDJQOCY-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 303.4, ALogP 4.39, HBA 3, HBD 1, PSA 51.47, QED 0.83
Compound (SMILES): CCCC(COC)NC(=O)c1cc2cc(OC)ccc2o1
InChIKey: PWUDUVCAKCZJRX-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 291.35, ALogP 2.99, HBA 4, HBD 1, PSA 60.7, QED 0.85
Compound (SMILES): CCC(CC)NC(=O)c1cc2ccccc2o1
InChIKey: OSPAMEJJUCTTEV-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 231.29, ALogP 3.35, HBA 2, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc2ncsc2c1
InChIKey: HVBYWLBBZJJEQT-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 276.41, ALogP 3.99, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CCCC(CC(C)C)NC(=O)c1ccc2oc(C)nc2c1
InChIKey: GDDYTLMPVYURLD-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 288.39, ALogP 4.08, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): CCCC(CC(C)C)NC(=O)c1ccc2nc(C)oc2c1
InChIKey: XYPBVVWPOXGVDP-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 288.39, ALogP 4.08, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2nc(C)oc2c1
InChIKey: UFQDBHOMWOMDRS-CYBMUJFWSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 304.35, ALogP 2.45, HBA 5, HBD 1, PSA 81.43, QED 0.86
Compound (SMILES): CCCC(NC(=O)c1ccc2nc(C)oc2c1)C(C)C
InChIKey: ZFJYDGURZHIIBL-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 274.36, ALogP 3.69, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc2nc(C)oc2c1
InChIKey: RXXHUXLXNXFBEY-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 274.36, ALogP 3.83, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2oc(C)nc2c1
InChIKey: MYJRHVAMKGFENP-CYBMUJFWSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 304.35, ALogP 2.45, HBA 5, HBD 1, PSA 81.43, QED 0.86
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc2ncoc2c1
InChIKey: INNLWYZSTSJZNV-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 260.34, ALogP 3.53, HBA 3, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1cc2ccccc2s1
InChIKey: CMJZLGRCBHOJJG-LBPRGKRZSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 305.4, ALogP 3.22, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1cc2ccccc2o1
InChIKey: BBRYCXWTPBXLNK-LBPRGKRZSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 289.33, ALogP 2.75, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1cc2cc(OC)ccc2o1
InChIKey: OLECWEKBGCLHBS-ZDUSSCGKSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 319.36, ALogP 2.76, HBA 5, HBD 1, PSA 77.77, QED 0.83
Compound (SMILES): COC[C@@H](CC(C)C)NC(=O)c1cc2cc(OC)ccc2o1
InChIKey: UZMFHFDMSDPYLR-CYBMUJFWSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 305.37, ALogP 3.23, HBA 4, HBD 1, PSA 60.7, QED 0.85
Compound (SMILES): CCC(CC(C)C)NC(=O)c1cc2cc(C)ccc2o1
InChIKey: DONPQHNCAGUVIZ-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 273.38, ALogP 4.3, HBA 2, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2occc2c1
InChIKey: PQPZOEGINCGGLI-CYBMUJFWSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 289.33, ALogP 2.75, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): CCCC(CCC)NC(=O)c1cc2cc(OC)ccc2o1
InChIKey: UBDKMDADKVEYCW-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 289.38, ALogP 4.14, HBA 3, HBD 1, PSA 51.47, QED 0.83
Compound (SMILES): CCC(COC)NC(=O)c1cc2cc(Cl)ccc2o1
InChIKey: UNCJRKKVXVTMDQ-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 281.74, ALogP 3.24, HBA 3, HBD 1, PSA 51.47, QED 0.92
Compound (SMILES): CCCC(NC(=O)c1cc2cc(OC)ccc2o1)C(C)C
InChIKey: RDFBYJLPKJHECG-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 289.38, ALogP 4, HBA 3, HBD 1, PSA 51.47, QED 0.87
Compound (SMILES): CCC(CC)NC(=O)c1cc2cc(OC)ccc2o1
InChIKey: WBPOOTPVFNCLLQ-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 261.32, ALogP 3.36, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): COC(=O)C(CCSC)NC(=O)c1cc2cc(OC)ccc2o1
InChIKey: GGRRRODITJJJGS-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 337.4, ALogP 2.47, HBA 6, HBD 1, PSA 77.77, QED 0.78
Compound (SMILES): CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)c1cc2cc(OC)ccc2o1
InChIKey: GOSRXAALDXXKBP-HUUCEWRRSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 345.4, ALogP 3.29, HBA 5, HBD 1, PSA 77.77, QED 0.84
Compound (SMILES): CCOc1ccc(NC(=O)c2c(Cl)ccc(Cl)c2OC)cc1
InChIKey: QMYPMOXLBOFXRG-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 340.21, ALogP 4.65, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2c(Cl)ccc(Cl)c2OC)cc1
InChIKey: ZZIVMEREMOBTBA-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: 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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 354.19, ALogP 4.04, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1S(N)(=O)=O
InChIKey: BXYCNACOQSAWFQ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 427.48, ALogP 0.4, HBA 10, HBD 5, PSA 182.91, QED 0.38
Compound (SMILES): CC(C)c1cc(Cl)c(I)cc1Oc1cnc(NC(CO)CO)nc1N
InChIKey: SLFZPPMDQIQXGW-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 478.72, ALogP 3, HBA 7, HBD 4, PSA 113.52, QED 0.45
Compound (SMILES): CC(C)c1cc(Cl)c(I)cc1Oc1cnc(N)nc1N
InChIKey: NMSUCFQIHHDYRP-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 404.64, ALogP 3.81, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(C)(CO)CO)nc2N)cc1I
InChIKey: JVDBFDLYRVYCCM-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 488.33, ALogP 2.74, HBA 8, HBD 4, PSA 122.75, QED 0.42
Compound (SMILES): c1ccc(-c2csc3[nH]nc(N4CCC(COCCN5CCCC5)CC4)c23)cc1
InChIKey: FXMWYRRLIAWZGL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 410.59, ALogP 4.62, HBA 5, HBD 1, PSA 44.39, QED 0.58
Compound (SMILES): Brc1sc2[nH]nc(N3CC4CC3CC4OCCN3CCCC3)c2c1-c1ccccc1
InChIKey: CIPCQBNIXKEWKL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 487.47, ALogP 5.13, HBA 5, HBD 1, PSA 44.39, QED 0.52
Compound (SMILES): N#Cc1sc2[nH]nc(N3CCC(COCCN4CCCC4)CC3)c2c1-c1ccccc1
InChIKey: PAPBPXDRAWLMHG-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 435.6, ALogP 4.49, HBA 6, HBD 1, PSA 68.18, QED 0.55
Compound (SMILES): c1ccc(-c2csc3[nH]nc(N4CC5CC4CC5OCCN4CCCC4)c23)cc1
InChIKey: WGQSPZMCXCEALV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 408.57, ALogP 4.37, HBA 5, HBD 1, PSA 44.39, QED 0.66
Compound (SMILES): Fc1ccc(-c2csc3[nH]nc(N4CC5CC4CC5OCCN4CCCC4)c23)cc1
InChIKey: QMHPSOGLOHJSQM-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 426.56, ALogP 4.51, HBA 5, HBD 1, PSA 44.39, QED 0.63
Compound (SMILES): c1ccc(-c2csc3[nH]nc(N4C5CCC4CC(COCCN4CCCC4)C5)c23)cc1
InChIKey: GTNWDZDSGBSSLC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 436.63, ALogP 5.15, HBA 5, HBD 1, PSA 44.39, QED 0.52
Compound (SMILES): c1ccc(-c2csc3[nH]nc(N4C5CCC4CC(OCCN4CCCC4)C5)c23)cc1
InChIKey: YIZKAKCKVFDBQC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 422.6, ALogP 4.9, HBA 5, HBD 1, PSA 44.39, QED 0.61
Compound (SMILES): c1ccc(-c2csc3[nH]nc(N4CCCC(COCCN5CCCC5)C4)c23)cc1
InChIKey: OHOPARNMSMAWHF-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 410.59, ALogP 4.62, HBA 5, HBD 1, PSA 44.39, QED 0.58
Compound (SMILES): c1ccc(-c2csc3[nH]nc(N4CCC(COCCN5CCCC5)C4)c23)cc1
InChIKey: XGLWIFWMFLHMDS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 396.56, ALogP 4.23, HBA 5, HBD 1, PSA 44.39, QED 0.61
Compound (SMILES): c1ccc(-c2csc3[nH]nc(N4C5CCC4CC(NC4CCC4)C5)c23)cc1
InChIKey: DEIPAJQSSFITMG-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 378.55, ALogP 4.93, HBA 4, HBD 2, PSA 43.95, QED 0.68
Compound (SMILES): c1ccc(-c2csc3[nH]nc(N4C5CCC4CC(N4CCC4)C5)c23)cc1
InChIKey: IEBLHDYORNGNRJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.52, ALogP 4.5, HBA 4, HBD 1, PSA 35.16, QED 0.74
Compound (SMILES): CC(C)NC1CC2CCC(C1)N2c1n[nH]c2scc(-c3ccccc3)c12
InChIKey: KVKKSKOYUUQLEP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.53, ALogP 4.79, HBA 4, HBD 2, PSA 43.95, QED 0.7
Compound (SMILES): CC(=O)n1nc(N2CCC(COCCN3CCCC3)CC2)c2c(-c3ccccc3)csc21
InChIKey: HVLQOYRIEUCSPI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 452.62, ALogP 4.75, HBA 7, HBD 0, PSA 50.6, QED 0.48
Compound (SMILES): CC(=O)n1nc(N2CC3CC2CC3OCCN2CCCC2)c2c(-c3ccccc3)csc21
InChIKey: FGGXQARDLIIJAQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 450.61, ALogP 4.5, HBA 7, HBD 0, PSA 50.6, QED 0.55
Compound (SMILES): CC(=O)n1nc(N2CC3CC2CC3OCCN2CCCC2)c2c(-c3ccc(F)cc3)csc21
InChIKey: IFZODNAIDSHWHQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 468.6, ALogP 4.64, HBA 7, HBD 0, PSA 50.6, QED 0.53
Compound (SMILES): CS(=O)(=O)n1nc(N2CC3CC2CC3OCCN2CCCC2)c2c(-c3ccc(F)cc3)csc21
InChIKey: NVEMFMKNPTXEKY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 504.65, ALogP 3.79, HBA 8, HBD 0, PSA 67.67, QED 0.49
Compound (SMILES): CC(=O)n1nc(N2C3CCC2CC(OCCN2CCCC2)C3)c2c(-c3ccccc3)csc21
InChIKey: PGWMVWQILVJARE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 464.64, ALogP 5.04, HBA 7, HBD 0, PSA 50.6, QED 0.51
Compound (SMILES): CC(=O)n1nc(N2CCCC(COCCN3CCCC3)C2)c2c(-c3ccccc3)csc21
InChIKey: STZSPMOILRMGFR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 452.62, ALogP 4.75, HBA 7, HBD 0, PSA 50.6, QED 0.48
Compound (SMILES): CC(=O)n1nc(N2CCC(COCCN3CCCC3)C2)c2c(-c3ccccc3)csc21
InChIKey: OEGMOIUYAJCSSK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 438.6, ALogP 4.36, HBA 7, HBD 0, PSA 50.6, QED 0.51
Compound (SMILES): CS(=O)(=O)n1nc(N2CCC(COCCN3CCCC3)CC2)c2c(-c3ccccc3)csc21
InChIKey: CAORFQMPMHMUAZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 488.68, ALogP 3.9, HBA 8, HBD 0, PSA 67.67, QED 0.45
Compound (SMILES): Cn1nc(N2CCC(COCCN3CCCC3)CC2)c2c(-c3ccccc3)csc21
InChIKey: WIWOJZVQJHZULE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 424.61, ALogP 4.63, HBA 6, HBD 0, PSA 33.53, QED 0.52
Compound (SMILES): CN(C)C(=O)c1sc2c(c(N3CCC(COCCN4CCCC4)CC3)nn2C)c1-c1ccccc1
InChIKey: VPBJARQZDXRBMC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 495.69, ALogP 4.33, HBA 7, HBD 0, PSA 53.84, QED 0.44
Compound (SMILES): CN(C)C(=O)c1sc2[nH]nc(N3CCC(COCCN4CCCC4)CC3)c2c1-c1ccccc1
InChIKey: QHKKURJVMHXTCU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 481.67, ALogP 4.32, HBA 6, HBD 1, PSA 64.7, QED 0.49
Compound (SMILES): CC(C)NC(=O)c1sc2[nH]nc(N3CCC(COCCN4CCCC4)CC3)c2c1-c1ccccc1
InChIKey: QKBNAFQJKGRQEG-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 495.69, ALogP 4.76, HBA 6, HBD 2, PSA 73.49, QED 0.42
Compound (SMILES): CNC(=O)c1sc2[nH]nc(N3CCC(COCCN4CCCC4)CC3)c2c1-c1ccccc1
InChIKey: MTAWRKGPXAKCTH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 467.64, ALogP 3.98, HBA 6, HBD 2, PSA 73.49, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@H](C)CO)cc(-c3nsnc3C(C)C)c2)nc1
InChIKey: XQPINVCNYOHPSK-CQSZACIVSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 396.52, ALogP 3.81, HBA 6, HBD 2, PSA 88, QED 0.66
Compound (SMILES): COC(=O)[C@H](C)NC(=O)c1cnc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O
InChIKey: XFMVUAIKWNDPKG-HNNXBMFYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibition Assay: Stably expressing cell line (C6BU-1 cell transfected with human P2X3 receptor gene (GenBank accession number Y07683) was used. The cells were seeded in a 96-well microtiter plate at a concentration of 8000 cells/well and cultured in the medium (8.3% fetal bovine serum, 8.3% horse serum, 1% antibiotic and antifungal in DMEM) for one day at 37° C. under 5% carbon dioxide atmosphere. The medium was replaced with 4 μM Fluo-3-AM solution (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 in M MgCl2, 5.0 mM CaCl2, 5.6 D-glucose, 2.5 mM probenecid, 1.0% BSA, and 0.08% Pluronic F-127, pH 7.5) and incubated at 37° C. under 5% dioxide carbon atmosphere for one hour. The plate was washed with washing buffer (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, pH 7.5), and each well was added with 40 μL of this buffer. The plate was placed in High-Throughput Screening System FDSS 3000 (Hamamatsu Photonics K.K.). Measurement of fluorescence inte
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 516.96, ALogP 3.91, HBA 8, HBD 2, PSA 111.55, QED 0.41
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCOC(CO)C5)sc34)cc2F)c1
InChIKey: DNBSBOYLZWOFKX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: FLIPR (Fluorometric Imaging Plate Reader) Assay: Automated FLIPR (Fluorometric Imaging Plate Reader) technology was used to screen for inhibitors of VEGF induced increases in intracellular calcium levels in fluorescent dye loaded endothelial cells. HUVEC (human umbilical vein endothelial cells) (Clonetics) were seeded in 96-well fibronectin coated black-walled plates overnight at 37 °C./5% CO2. Cells were loaded with calcium indicator Fluo-4 for 45 minutes at 37 °C. Cells were washed 4 times (Original Cell Wash, Labsystems) to remove extracellular dye. Test compounds were reconstituted in 100% DMSO and added to the cells to give a final DMSO concentration of 0.1%. For screening, cells were pre-incubated with test agents for 30 minutes, at a single concentration (10 μM) or at concentrations ranging from 0.01 to 10.0 μM followed by VEGF stimulation (5 ng/mL). Changes in fluorescence at 516 nm were measured simultaneously in all 96 wells using a cooled CCD camera.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 611.67, ALogP 5.13, HBA 8, HBD 4, PSA 125.05, QED 0.18
Compound (SMILES): Cc1ccc(-n2nc(C3CCN([S+]([O-])c4sc(C)nc4C)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIKey: GMIPLJDIISJCTB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: The kinase activity of IRAK-4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP). 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK-4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LH, BioSystems).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 560.71, ALogP 4.45, HBA 10, HBD 1, PSA 116.3, QED 0.31
Compound (SMILES): N#Cc1ccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)cc1C#N
InChIKey: MLVQDEQCRFDZOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzyme Assay: JAK1, JAK2, JAK3 and Tyk2 were purchased from Carna Biosciences, Inc. As the substrate, LANCE Ultra ULight-JAK1 Peptide (manufactured by PerkinElmer Co., Ltd. (PE)) was used. Dilute solutions of compounds and enzymes in assay buffer (50 mM HEPES pH7.5, 1 mM EGTA, 1 mM MgCl2, 2 mM DTT, 0.01% Tween20) were dispensed into wells of a 384-well black plate. After 5 minutes of preincubation, dilute solutions of the substrate and ATP (adenosine triphosphate) were added at a final concentration of 100 μM, and the plate was incubated at room temperature for 2 hours. After addition of a termination reagent containing EDTA (ethylenediamine tetraacetic acid) at a final concentration of 10 mM, LANCE Eu-W1024 Anti-phosphotyrosine (PT66) (manufactured by PE) was added, and after 1 hour of incubation, the fluorescences were measured with ARVO-HTS.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 382.43, ALogP 2.73, HBA 7, HBD 1, PSA 109.69, QED 0.58
Compound (SMILES): NC(=O)OC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1ccccc1Cl
InChIKey: ZGMNJHJAVDYJPA-DJNXLDHESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Cellular in Vitro Assay: On the day before the assay, the cells are plated out in culture medium (DMEM, 10% FCS, 2 mM glutamine, 10 mM HEPES) in 384-well microtitre plates and kept in a cell incubator (96% humidity, 5% v/v CO2, 37° C.). On the day of the assay, the culture medium is replaced by a Tyrode solution (140 mM NaCl, 5 mM KCl, 1 mM MgCl2, 2 mM CaCl2, 20 mM glucose, 20 mM HEPES), which additionally contains the cofactor coelenterazine (50 μM), and the microtitre plate is then incubated for a further 3-4 hours. The test substances in various concentrations are placed for 10 to 20 minutes in the wells of the microtitre plate before the agonist [Arg8]-vasopressin is added, and the resulting light signal is measured immediately in the luminometer.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 562.33, ALogP 2.89, HBA 8, HBD 3, PSA 141.47, QED 0.37
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: YYAOFRAEXXYSPX-OLZOCXBDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: Q93LQ9
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.44, ALogP -0.14, HBA 8, HBD 2, PSA 141.61, QED 0.61
Compound (SMILES): Cc1nc([C@H](CN)NC(=O)c2ccc(-c3ccc(Cl)c(F)c3)[nH]2)sc1CO
InChIKey: TYOUIZRAPWQCSE-HNNXBMFYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase incubated for 2 hrs by colorimetric assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 408.89, ALogP 3.16, HBA 5, HBD 4, PSA 104.03, QED 0.5
Compound (SMILES): Cc1c(C#N)cccc1[C@@H]1CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)C[C@@H]2CO1
InChIKey: CHVOVRGBCPPLHQ-CTNGQTDRSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in CHO cells after 6 mins at -70 mV holding potential by electrophysiology method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 444.5, ALogP 1.06, HBA 9, HBD 0, PSA 113.06, QED 0.59
Compound (SMILES): CN(C)c1ccc2cc(C(=O)NCCCCCC(=O)Nc3ccccc3N)[nH]c2c1
InChIKey: LJHGOODLFAKLNF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: HDAC enzyme inhibitionAssay: HDAC enzyme inhibition assays were performed using purified HDACs 1-10 essentially as described in Beckers et al., 2007, Int. J. Cancer., 121:1138-48 and Perez-Balado et al., 2007, J. Med. Chem., 50:2497-2505. Inhibition assays using nuclear extract were performed essentially as described in Herman et al., 2006, Nat. Chem. Biol., 2:551-558. Briefly, the purified HDACs or nuclear extract were incubated with an acetylated substrate in the absence of the compound to be assayed and with increasing concentrations of the compound. The rate of substrate deacetylation was measured under each condition, and half-maximal inhibitory concentration with regard to each HDAC was determined by standard means.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 407.52, ALogP 3.75, HBA 4, HBD 4, PSA 103.25, QED 0.32
Compound (SMILES): N#Cc1ccc(C2C3=C(CCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2C(=O)NCCO)cc1
InChIKey: RHCHMWZVWBTKKC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Neutrophil Elastase Assay: Materials: Human neutrophil elastase was purchased from Calbiochem (Cat. No.: 324681) and the elastase substrate MeOSuc-Ala-Ala-Pro-Val-AMC from Bachem (Cat. No.: I-1270). All other materials were of the highest grade commercially available. The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5, containing 0.01% BSA. Assay conditions: Test compounds were prediluted in DMSO and subsequently in compound buffer (5% DMSO final). 5 uL of these compound dilutions were mixed with 10 ul Neutrophil elastase (9 ng/ml in assay buffer) in a black 384 well OptiPlate (Perkin Elmer, Cat No.: 6007270) and incubated for 15 min at room temperature. Subsequently 10 uL substrate solution in assay buffer were added (250 uM final concentration) and the plates were incubated for 60 min at room temperature. After inactivation of the enzyme, fluorescence intensities were measured at 380 nm excitation and 460 nm emission wavelengths. Each plate contains wells with a high value control (DMSO+enzyme+substrate) and wells with a low value control (DMSO+inactivated enzyme+substrate). IC50 values were estimated using a sigmoidal concentration response curve with variable slope.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 484.43, ALogP 3.88, HBA 5, HBD 2, PSA 113.74, QED 0.68
Compound (SMILES): COC1(Cn2nnc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CCCC(C)(C)C1
InChIKey: HFGPGDMPFNZLFE-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The measurement of competition of compounds of Formula (I) with F-Bak for a Bcl-2 family protein (Bcl-xL) binding site using a Time Resolved Fluorescence Resonance Energy Transfer (TR-FRET) binding assay: Test compounds were serially diluted in DMSO starting at 50 M (2x starting concentration; 10% DMSO) and 10 Î¼L transferred into a 384-well plate. Then 10 Î¼L of a protein/probe/antibody mix is added to each well at final concentrations listed in Table 1. Protein: GST-Bcl-xL; 1(nM) Probe: F-Bak (GQVGRQLAIIGDK (6-FAM)INR-amide) SEQ ID NO: 1; 100(nM) Antibody: Tb-anti-GST; 1(nM). The samples are then mixed on a shaker for 1 minute then incubated for an additional 2 hours at room temperature. For each assay plate, a probe/antibody and protein/antibody/probe mixture were included as a negative and a positive control, respectively. Fluorescence was measured on the ENVISION plate reader (Perkin Elmer) using a 340/35 nm excitation filter and 520/525 (F-Bak) and 495/510 nm (Tb-labeled anti-his antibody) emission filters. Dissociation constants (Ki) were determined using Wang's equation (Wang, Z.X. An 20 exact mathematical expression for describing competitive binding of two different ligands to protein molecule. FEBS Lett. 1995 360:111-114). The TR-FRET assay can be performed in the presence of varying concentrations of human serum (HS) or fetal bovine serum (FBS).
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 665.82, ALogP 6.76, HBA 10, HBD 2, PSA 135.36, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cccc(Cl)c4F)ccc2CC3)cc1
InChIKey: ZMDFTLYHNLSCGF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 538.99, ALogP 4.19, HBA 6, HBD 2, PSA 124.15, QED 0.39
Compound (SMILES): [N-]=[N+]=Nc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(Br)c1
InChIKey: KSKVPCKKKJJWTF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: HEK 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation. Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 493.37, ALogP 5.18, HBA 7, HBD 1, PSA 120.29, QED 0.3
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1cccc(-c2n[nH]c3ccc(-c4nn[nH]n4)cc23)c1
InChIKey: LPXXVNOCVXNJGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of His6-tagged JNK2 (unknown origin) assessed as reduction in c-Jun phosphorylation using GST-c-Jun (1 to 79 residues) and [gamma32P]ATP incubated for 1 hr by scintillation counting assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 425.45, ALogP 3.82, HBA 6, HBD 3, PSA 121.47, QED 0.38
Compound (SMILES): CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(CC)c1)C(CC(=O)O)c1ccc(Cl)c(F)c1
InChIKey: DXDYHUNGBMINLT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Radioligand Binding Assay: The composition of the binding assay buffer is determined in a course of detailed optimization procedure. This resulted in a binding assay buffer constituted by the following components: 25 mM Hepes (pH=7.4), 5 mM MgCl2, 1 mM CaCl2, 100 mM NaCl, supplemented with 0.1% of protease free BSA (as a final concentration). Competition binding assay is performed using 125I-CXCL10 (PerkinElmer, NEX348, specific activity 2200 Ci/mmol) radioligand in a final concentration of 50-70 pM. The nonspecific binding is defined by 150 pM of hr-CXCL10 (R&D Systems, Cat No 266-IP). The total assay volume is equal to 150 ul and contained 1% of DMSO (final concentration). Binding reaction is initiated by adding of membranes (10-20 ug proteins, approximately 5x105 cell equivalents) to the reaction mixture. After 60 minutes of incubation at 25° C. the reaction is terminated by rapid filtration over GF/B glass fibre filters that are pre-soaked with 0.5% polyethyleneimine (Fluka Analytical, P3143) for 1 hour, using a Skatron cell harvester device. Filters then are washed with 8 ml of ice-cold wash buffer (modified binding buffer in which BSA is omitted and the concentration of NaCl is adjusted to 500 mM concentration). The radioactivity retained on the filters is measured by a Wizard 1470 Automatic Gamma counter.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 519.01, ALogP 5, HBA 5, HBD 1, PSA 87.15, QED 0.38
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)CN(CCOCCOCCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: CHSODALJUANGIF-QZESFGMVSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3-mediated sodium-dependant hydrogen ion antiport in Opossum kidney cells preincubated in NH4Cl-HEPES buffer containing BCECF-AM dye followed by washout with ammonium free HEPES and subsequent addition of compound in presence of NHE1 antagonist EIPA by fluorescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 2494.36