lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CC(O)CN1CCc2ccccc2C1)c1cccc(CNC2CCCC2)c1
InChIKey: VWUSPZLNYPXLTI-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 393.58, ALogP 3.57, HBA 4, HBD 2, PSA 38.74, QED 0.72
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCC[C@H]3CN3CCCC3)nc2c1
InChIKey: GDKMDCCHUKLELQ-MHZLTWQESA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 2208 nM (pChEMBL 5.659999847412109)
Descriptors: MW 538.67, ALogP 6.01, HBA 6, HBD 2, PSA 73.39, QED 0.29
Compound (SMILES): O=C(COc1cccc(NC2CCOCC2)c1)NCC(O)CN1CCc2ccccc2C1
InChIKey: OAMWDJZRBPSBOE-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 439.56, ALogP 2.19, HBA 6, HBD 3, PSA 83.06, QED 0.56
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1
InChIKey: JVOPEOUAZODUBO-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 466.6, ALogP 3.4, HBA 5, HBD 1, PSA 70.08, QED 0.55
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc3[nH]c(-c4ccc(Cl)cc4)nc23)C[C@@H]1O
InChIKey: BBIWESFTYMSMBP-UHTWSYAYSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 438.9, ALogP 1.44, HBA 8, HBD 4, PSA 156.11, QED 0.45
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2ccccc2n1
InChIKey: XCVHXLUZZXQNPB-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 432.92, ALogP 4.61, HBA 6, HBD 2, PSA 83.04, QED 0.43
Compound (SMILES): CN(CC(O)CN1CCc2ccccc2C1)C(=O)COc1ccccc1
InChIKey: ASLKHBYGVMKYDL-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 10001 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 1.94, HBA 4, HBD 1, PSA 53.01, QED 0.83
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(c2)C(=O)NC3)c2ccc(OC)c(OC)c2)c1
InChIKey: BLILEDRECUJVDZ-PDDLMNHVSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 650.75, ALogP 4.82, HBA 9, HBD 3, PSA 152.37, QED 0.28
Compound (SMILES): CCc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: XBYYIIIYXKVBPU-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 502.58, ALogP 5, HBA 8, HBD 2, PSA 111.85, QED 0.34
Compound (SMILES): O=C(Cn1ccc2cnc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc21)N1CCCC1
InChIKey: KXLRDLMAUYCJPN-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 511.63, ALogP 3.52, HBA 7, HBD 1, PSA 83.72, QED 0.39
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4ccc(Cl)c(O)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12
InChIKey: VPPYYNPIWLJMTC-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.96, ALogP 5.23, HBA 8, HBD 2, PSA 111.85, QED 0.32
Compound (SMILES): CC(C)(O)c1ccc(-c2cc3nc(O[C@H]4CO[C@H](CO)[C@@H](O)C4)[nH]c3cc2Cl)cc1
InChIKey: HRYPGEFKADGMKY-VOBQZIQPSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of full length human recombinant AMPK alpha1/beta1/gamma1 expressed in baculovirus infected sf21 cells using 5'-FAM-SAMS peptide substrate after 45 mins by fluorescence assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.9, ALogP 3, HBA 6, HBD 4, PSA 107.83, QED 0.49
Compound (SMILES): N#Cc1cc(Cl)ccc1N1CCc2ncnc(NCc3ncc(C(F)(F)F)cc3Cl)c2C1
InChIKey: KYDLIDYIDLJOAK-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1128 nM (pChEMBL 5.949999809265137)
Descriptors: MW 479.29, ALogP 5.24, HBA 6, HBD 1, PSA 77.73, QED 0.55
Compound (SMILES): N#Cc1cc(Cl)ccc1N1CCc2ncnc(NCc3ccc(C(F)(F)F)cn3)c2C1
InChIKey: DRTIWPFAAYZULE-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 4886 nM (pChEMBL 5.309999942779541)
Descriptors: MW 444.85, ALogP 4.59, HBA 6, HBD 1, PSA 77.73, QED 0.63
Compound (SMILES): COc1ccc([C@H](CC(=O)OC(C)(C)C)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIKey: MFCVGUZDHIOJKW-QFIPXVFZSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.02, ALogP 4.85, HBA 9, HBD 1, PSA 113.26, QED 0.44
Compound (SMILES): COc1ccc([C@@H](CC(=O)O)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIKey: RFCAFNGQFYTNPB-LJQANCHMSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.91, ALogP 3.6, HBA 8, HBD 2, PSA 124.26, QED 0.54
Compound (SMILES): N#Cc1cc(Cl)ccc1N1CCc2ncnc(N[C@H](CCO)c3ccc(C(F)(F)F)nc3)c2C1
InChIKey: QOIFCLJEPSYLBI-GOSISDBHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 488.9, ALogP 4.51, HBA 7, HBD 2, PSA 97.96, QED 0.53
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@H](CCO)c4ccc(C)nc4)c3C2)c(C#N)c1
InChIKey: WDRMEYJAYGWMTR-OAQYLSRUSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 414.51, ALogP 3.46, HBA 7, HBD 2, PSA 97.96, QED 0.64
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@H](CCO)c4ccc(C(F)F)nc4)c3C2)c(C#N)c1
InChIKey: LBYHKHGKXHAAOR-LJQANCHMSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 450.49, ALogP 4.09, HBA 7, HBD 2, PSA 97.96, QED 0.56
Compound (SMILES): COc1ccc([C@@H](CO)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIKey: VQGCAJGJIGUZTA-HXUWFJFHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 416.49, ALogP 2.77, HBA 8, HBD 2, PSA 107.19, QED 0.63
Compound (SMILES): COc1ccc([C@@H](CCO)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIKey: PXQXKFDRXQKIIW-HXUWFJFHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.51, ALogP 3.16, HBA 8, HBD 2, PSA 107.19, QED 0.59
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NC(CCO)c4ccc(C(F)(F)F)nc4)c3C2)c(C#N)c1
InChIKey: MPEWWUPGWDTWHF-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 468.48, ALogP 4.17, HBA 7, HBD 2, PSA 97.96, QED 0.56
Compound (SMILES): COC[C@@H](Nc1ncnc2c1CN(c1ccc(C)cc1C#N)CC2)c1ccc(OC)nc1
InChIKey: OHKYSCNGLWLOFA-OAQYLSRUSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.51, ALogP 3.42, HBA 8, HBD 1, PSA 96.19, QED 0.61
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(Cl)nc4)c3C2)c(C#N)c1
InChIKey: QTXDILFONAWWKU-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 390.88, ALogP 3.88, HBA 6, HBD 1, PSA 77.73, QED 0.68
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(Cl)cn4)c3C2)c(C#N)c1
InChIKey: FZGBLBWJZIIIIW-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.88, ALogP 3.88, HBA 6, HBD 1, PSA 77.73, QED 0.73
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccccn4)c3C2)c(C#N)c1
InChIKey: OOBDNLPKQOOZRU-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1674 nM (pChEMBL 5.78000020980835)
Descriptors: MW 356.43, ALogP 3.23, HBA 6, HBD 1, PSA 77.73, QED 0.77
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(C5CC5)cn4)c3C2)c(C#N)c1
InChIKey: UZBQPRXVKUBNPY-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 396.5, ALogP 4.1, HBA 6, HBD 1, PSA 77.73, QED 0.7
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4cnc(C)nc4N)c3C2)c(C#N)c1
InChIKey: RCAMJYBTCSWONV-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 386.46, ALogP 2.51, HBA 8, HBD 2, PSA 116.64, QED 0.7
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ncc(Cl)cc4Cl)c3C2)c(C#N)c1
InChIKey: OQZFQIHVHFJDIX-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 425.32, ALogP 4.53, HBA 6, HBD 1, PSA 77.73, QED 0.66
Compound (SMILES): CCc1ccc(CNc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIKey: NWXLZEXLJBKNDM-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 384.49, ALogP 3.79, HBA 6, HBD 1, PSA 77.73, QED 0.72
Compound (SMILES): COc1ccc([C@@H](CCO)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIKey: WGEAJRHESRGMBU-LJQANCHMSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 450.93, ALogP 3.5, HBA 8, HBD 2, PSA 107.19, QED 0.56
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21.Cl.Cl.Cl
InChIKey: BEYMVCMQFKLZRH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 515.66, ALogP 4.35, HBA 6, HBD 0, PSA 78.87, QED 0.28
Compound (SMILES): COc1ccc([C@@H](CO)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIKey: WYSVPZLGUQQAFO-LJQANCHMSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.9, ALogP 3.11, HBA 8, HBD 2, PSA 107.19, QED 0.61
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4cccc(C#N)c4)c3C2)c(C#N)c1
InChIKey: XTKCRIWRHDIPGK-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.46, ALogP 3.7, HBA 6, HBD 1, PSA 88.63, QED 0.74
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccn5ccnc5c4)c3C2)c(C#N)c1
InChIKey: QYKQWICOAQCEFR-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 395.47, ALogP 3.48, HBA 7, HBD 1, PSA 82.14, QED 0.57
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc5ocnc5c4)c3C2)c(C#N)c1
InChIKey: XSSBBWWYALHHHM-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 396.45, ALogP 3.97, HBA 7, HBD 1, PSA 90.87, QED 0.56
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4cnc(C)nc4)c3C2)c(C#N)c1
InChIKey: HSYVWQMMHPZSAM-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 371.45, ALogP 2.93, HBA 7, HBD 1, PSA 90.62, QED 0.75
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(C)c(-n5cncn5)c4)c3C2)c(C#N)c1
InChIKey: VBGYUQHZGFCORX-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 436.52, ALogP 3.72, HBA 8, HBD 1, PSA 95.55, QED 0.51
Compound (SMILES): COc1ccc([C@@H](CC(=O)O)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIKey: HVJRUCHDMRKOFD-HXUWFJFHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1676 nM (pChEMBL 5.78000020980835)
Descriptors: MW 444.5, ALogP 3.25, HBA 8, HBD 2, PSA 124.26, QED 0.56
Compound (SMILES): COc1ccc([C@@H](CC(N)=O)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIKey: CVUALUCLSVYHKA-HXUWFJFHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 443.51, ALogP 2.65, HBA 8, HBD 2, PSA 130.05, QED 0.57
Compound (SMILES): COc1ccc([C@@H](CC(=O)N(C)C)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIKey: ZAQCLAWVZDLXFA-JOCHJYFZSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 2211 nM (pChEMBL 5.659999847412109)
Descriptors: MW 471.57, ALogP 3.25, HBA 8, HBD 1, PSA 107.27, QED 0.56
Compound (SMILES): N#Cc1cc(Cl)ccc1N1CCc2ncnc(NCc3ccn4ccnc4c3)c2C1
InChIKey: RWDLAWFZWCCWPB-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 415.89, ALogP 3.82, HBA 7, HBD 1, PSA 82.14, QED 0.55
Compound (SMILES): Cc1ncc(CNc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIKey: KKCKQAQSHHVSCO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 391.87, ALogP 3.27, HBA 7, HBD 1, PSA 90.62, QED 0.73
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@H](CO)c4ccc(C(F)(F)F)nc4)c3C2)c(C#N)c1
InChIKey: RXZNFBASJKIFOC-LJQANCHMSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 454.46, ALogP 3.78, HBA 7, HBD 2, PSA 97.96, QED 0.61
Compound (SMILES): N#Cc1cc(Cl)ccc1N1CCc2ncnc(N[C@H](CO)c3ccc(C(F)(F)F)nc3)c2C1
InChIKey: GFBLDLQXQPTUGY-GOSISDBHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 474.87, ALogP 4.12, HBA 7, HBD 2, PSA 97.96, QED 0.57
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(C)c(F)c4)c3C2)c(C#N)c1
InChIKey: NTNQBRZBMXLLSB-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 387.46, ALogP 4.28, HBA 5, HBD 1, PSA 64.84, QED 0.72
Compound (SMILES): CSc1cc(CNc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)ccc1C
InChIKey: QQLWOWLPRQTDCM-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 415.57, ALogP 4.86, HBA 6, HBD 1, PSA 64.84, QED 0.6
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(Cl)c(-n5cnnc5)c4)c3C2)c(C#N)c1
InChIKey: KVPJWYRZJZEFAA-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 456.94, ALogP 4.07, HBA 8, HBD 1, PSA 95.55, QED 0.48
Compound (SMILES): N#Cc1cc(Cl)ccc1N1CCc2ncnc(NCc3cccc(-n4cnnc4)c3)c2C1
InChIKey: WCJJIANNMBQADZ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 442.91, ALogP 3.76, HBA 8, HBD 1, PSA 95.55, QED 0.5
Compound (SMILES): N#Cc1cc(Cl)ccc1N1CCc2ncnc(NCc3ccc(Cl)c(-n4cnnc4)c3)c2C1
InChIKey: YEZMTVSPNRFAKT-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 477.36, ALogP 4.41, HBA 8, HBD 1, PSA 95.55, QED 0.46
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4cccc(-n5cnnc5)c4)c3C2)c(C#N)c1
InChIKey: GFGDFRVNTCOLEO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 422.5, ALogP 3.41, HBA 8, HBD 1, PSA 95.55, QED 0.53
Compound (SMILES): COc1ncc(CNc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)c(N)n1
InChIKey: UKVBYTFAVWLLPI-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 402.46, ALogP 2.21, HBA 9, HBD 2, PSA 125.87, QED 0.66
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(C)c(I)c4)c3C2)c(C#N)c1
InChIKey: AFYIVHVQSPKIIO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1296 nM (pChEMBL 5.889999866485596)
Descriptors: MW 495.37, ALogP 4.74, HBA 5, HBD 1, PSA 64.84, QED 0.53
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(C)c(C#N)c4)c3C2)c(C#N)c1
InChIKey: GTPJJQXRIXBAFQ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 394.48, ALogP 4.01, HBA 6, HBD 1, PSA 88.63, QED 0.72
Compound (SMILES): COc1ncc([C@@H](C)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIKey: DEYKZLFOASXYJB-CYBMUJFWSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1724 nM (pChEMBL 5.760000228881836)
Descriptors: MW 421.89, ALogP 3.54, HBA 8, HBD 1, PSA 99.85, QED 0.67
Compound (SMILES): COc1ncc([C@@H](C)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIKey: OSQOURHXWJQPNS-OAHLLOKOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 401.47, ALogP 3.19, HBA 8, HBD 1, PSA 99.85, QED 0.7
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(C)c(S(C)(=O)=O)c4)c3C2)c(C#N)c1
InChIKey: UJHXUPBOVGTOGR-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 447.56, ALogP 3.54, HBA 7, HBD 1, PSA 98.98, QED 0.64
Compound (SMILES): COc1ncc([C@@H](CO)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIKey: QNHMPCGUVCJNLG-LJQANCHMSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.47, ALogP 2.16, HBA 9, HBD 2, PSA 120.08, QED 0.62
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4cnc(C(C)C)nc4)c3C2)c(C#N)c1
InChIKey: SEUOQQWVKWQBQA-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1346 nM (pChEMBL 5.869999885559082)
Descriptors: MW 399.5, ALogP 3.74, HBA 7, HBD 1, PSA 90.62, QED 0.7
Compound (SMILES): N#Cc1cc(Cl)ccc1N1CCc2ncnc(N[C@H](CCO)c3ccc(C(F)F)nc3)c2C1
InChIKey: LAKQJAHJFOBGJH-GOSISDBHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 470.91, ALogP 4.43, HBA 7, HBD 2, PSA 97.96, QED 0.53
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(C)c(N5CCOCC5)c4)c3C2)c(C#N)c1
InChIKey: LLNHATOQNPRUDF-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1121 nM (pChEMBL 5.949999809265137)
Descriptors: MW 454.58, ALogP 3.98, HBA 7, HBD 1, PSA 77.31, QED 0.62
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@H](CCO)c4ccc(C(F)(F)F)nc4)c3C2)c(C#N)c1
InChIKey: MPEWWUPGWDTWHF-LJQANCHMSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 468.48, ALogP 4.17, HBA 7, HBD 2, PSA 97.96, QED 0.56
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@@H](CCO)c4ccc(C(F)(F)F)nc4)c3C2)c(C#N)c1
InChIKey: MPEWWUPGWDTWHF-IBGZPJMESA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 5419 nM (pChEMBL 5.269999980926514)
Descriptors: MW 468.48, ALogP 4.17, HBA 7, HBD 2, PSA 97.96, QED 0.56
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@H](C)c4cnc(C)nc4)c3C2)c(C#N)c1
InChIKey: GPAJMPPOAYJSIV-OAHLLOKOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.48, ALogP 3.49, HBA 7, HBD 1, PSA 90.62, QED 0.73
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@@H](C)c4cnc(C)nc4)c3C2)c(C#N)c1
InChIKey: GPAJMPPOAYJSIV-HNNXBMFYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 3797 nM (pChEMBL 5.420000076293945)
Descriptors: MW 385.48, ALogP 3.49, HBA 7, HBD 1, PSA 90.62, QED 0.73
Compound (SMILES): COc1ncc(CNc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIKey: LJLPOPGWBVSIFR-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 387.45, ALogP 2.63, HBA 8, HBD 1, PSA 99.85, QED 0.71
Compound (SMILES): COc1ncc(CNc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIKey: DRKKSNGJFWQKKN-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 407.87, ALogP 2.98, HBA 8, HBD 1, PSA 99.85, QED 0.69
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@H](CO)c4ccc(C(F)F)nc4)c3C2)c(C#N)c1
InChIKey: BMCTVDCQKVLDDX-HXUWFJFHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 436.47, ALogP 3.7, HBA 7, HBD 2, PSA 97.96, QED 0.61
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(Cl)c(S(C)(=O)=O)c4)c3C2)c(C#N)c1
InChIKey: GJNGWVFEUIDZQY-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 467.98, ALogP 3.89, HBA 7, HBD 1, PSA 98.98, QED 0.61
Compound (SMILES): N#Cc1cc(Cl)ccc1N1CCc2ncnc(N[C@H](CO)c3ccc(C(F)F)nc3)c2C1
InChIKey: RVLOLKBIGXHKSR-LJQANCHMSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 456.88, ALogP 4.04, HBA 7, HBD 2, PSA 97.96, QED 0.58
Compound (SMILES): Cc1ncc([C@@H](CO)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIKey: CYOUZCALCGKRHO-LJQANCHMSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 421.89, ALogP 2.81, HBA 8, HBD 2, PSA 110.85, QED 0.65
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@H](CO)c4cnc(C)nc4)c3C2)c(C#N)c1
InChIKey: HDTMYJRQEISETD-HXUWFJFHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 401.47, ALogP 2.46, HBA 8, HBD 2, PSA 110.85, QED 0.67
Compound (SMILES): Cc1ncc([C@@H](C)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIKey: TUMSCSOLPJVQMO-CYBMUJFWSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 405.89, ALogP 3.84, HBA 7, HBD 1, PSA 90.62, QED 0.7
Compound (SMILES): Cc1ccc(CNc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cc1S(C)(=O)=O
InChIKey: ACBYIIVYPXEGQW-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 467.98, ALogP 3.89, HBA 7, HBD 1, PSA 98.98, QED 0.61
Compound (SMILES): CC(=O)OCC[C@@H](Nc1ncnc2c1CN(c1ccc(C)cc1C#N)CC2)c1ccc(C(F)(F)F)nc1
InChIKey: BIWOHBJNIWPIDF-OAQYLSRUSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 510.52, ALogP 4.74, HBA 8, HBD 1, PSA 104.03, QED 0.45
Compound (SMILES): COc1ncc([C@@H](CO)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIKey: JZIRDRLBEFJTOM-GOSISDBHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 437.89, ALogP 2.51, HBA 9, HBD 2, PSA 120.08, QED 0.6
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc5nccnc5c4)c3C2)c(C#N)c1
InChIKey: CTSWGKHAONRRHA-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 407.48, ALogP 3.77, HBA 7, HBD 1, PSA 90.62, QED 0.55
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc5ccccc5n4)c3C2)c(C#N)c1
InChIKey: LIYMNFANECXSMU-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 406.49, ALogP 4.38, HBA 6, HBD 1, PSA 77.73, QED 0.54
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc5cc[nH]c5c4)c3C2)c(C#N)c1
InChIKey: BEWVSTIRWSWSRV-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 2163 nM (pChEMBL 5.670000076293945)
Descriptors: MW 394.48, ALogP 4.31, HBA 5, HBD 2, PSA 80.63, QED 0.54
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc5c(c4)OCO5)c3C2)c(C#N)c1
InChIKey: XPCVTIPTPXJKOD-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 399.45, ALogP 3.56, HBA 7, HBD 1, PSA 83.3, QED 0.72
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NC(C)c4ccc5c(c4)OCO5)c3C2)c(C#N)c1
InChIKey: PFTSILFRTYLFOO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 413.48, ALogP 4.12, HBA 7, HBD 1, PSA 83.3, QED 0.69
Compound (SMILES): N#Cc1cc(Cl)ccc1N1CCc2ncnc(NCc3ccc4nccnc4c3)c2C1
InChIKey: OYIXTVJLUHMRDZ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 427.9, ALogP 4.12, HBA 7, HBD 1, PSA 90.62, QED 0.52
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NC(C)c4cnccn4)c3C2)c(C#N)c1
InChIKey: DDHBJPXDGDYUCA-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 371.45, ALogP 3.18, HBA 7, HBD 1, PSA 90.62, QED 0.75
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NC(C)c4ccc5nccnc5c4)c3C2)c(C#N)c1
InChIKey: FJEGDSNOOKRLRP-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 421.51, ALogP 4.34, HBA 7, HBD 1, PSA 90.62, QED 0.52
Compound (SMILES): COc1ncc([C@H](C)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIKey: OSQOURHXWJQPNS-HNNXBMFYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 5363 nM (pChEMBL 5.269999980926514)
Descriptors: MW 401.47, ALogP 3.19, HBA 8, HBD 1, PSA 99.85, QED 0.7
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NC(C)c4ccc(Cl)c(S(C)(=O)=O)c4)c3C2)c(C#N)c1
InChIKey: IUVDXBRGFXCMBT-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 482.01, ALogP 4.45, HBA 7, HBD 1, PSA 98.98, QED 0.57
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@H](C)c4ccc5c(c4)OCO5)c3C2)c(C#N)c1
InChIKey: PFTSILFRTYLFOO-MRXNPFEDSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 413.48, ALogP 4.12, HBA 7, HBD 1, PSA 83.3, QED 0.69
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@@H](C)c4ccc5c(c4)OCO5)c3C2)c(C#N)c1
InChIKey: PFTSILFRTYLFOO-INIZCTEOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 7074 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.48, ALogP 4.12, HBA 7, HBD 1, PSA 83.3, QED 0.69
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NC(C)c4ccc(C)c(S(C)(=O)=O)c4)c3C2)c(C#N)c1
InChIKey: KVLCLPVYVJIJBX-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 461.59, ALogP 4.1, HBA 7, HBD 1, PSA 98.98, QED 0.61
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc5cccnc5c4)c3C2)c(C#N)c1
InChIKey: PZMBMCKGANNYSX-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 406.49, ALogP 4.38, HBA 6, HBD 1, PSA 77.73, QED 0.54
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@H](C)c4ccc(Cl)c(S(C)(=O)=O)c4)c3C2)c(C#N)c1
InChIKey: IUVDXBRGFXCMBT-MRXNPFEDSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.01, ALogP 4.45, HBA 7, HBD 1, PSA 98.98, QED 0.57
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@@H](C)c4ccc(Cl)c(S(C)(=O)=O)c4)c3C2)c(C#N)c1
InChIKey: IUVDXBRGFXCMBT-INIZCTEOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 4546 nM (pChEMBL 5.340000152587891)
Descriptors: MW 482.01, ALogP 4.45, HBA 7, HBD 1, PSA 98.98, QED 0.57
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@H](C)c4ccc5nccnc5c4)c3C2)c(C#N)c1
InChIKey: FJEGDSNOOKRLRP-QGZVFWFLSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 421.51, ALogP 4.34, HBA 7, HBD 1, PSA 90.62, QED 0.52
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@@H](C)c4ccc5nccnc5c4)c3C2)c(C#N)c1
InChIKey: FJEGDSNOOKRLRP-KRWDZBQOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.51, ALogP 4.34, HBA 7, HBD 1, PSA 90.62, QED 0.52