lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC(C)NC(=O)c1cc(NC(=O)c2cc(C)nn2C)cc(-c2ccc(C)cc2)c1
InChIKey: CDOBUTCKRFPKID-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 420.51, ALogP 3.72, HBA 5, HBD 2, PSA 85.25, QED 0.61
Compound (SMILES): COCC(C)NC(=O)c1cc(NC(=O)c2cc(C)on2)cc(-c2ccc(C)cc2)c1
InChIKey: DGVBLSHBVRXRRI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.47, ALogP 3.98, HBA 5, HBD 2, PSA 93.46, QED 0.62
Compound (SMILES): COCC(C)NC(=O)c1cc(NC(=O)c2cscc2OC)cc(-c2ccc(C)cc2)c1
InChIKey: SHPCGNSCFPXOPR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 438.55, ALogP 4.75, HBA 5, HBD 2, PSA 76.66, QED 0.53
Compound (SMILES): CCC(=O)N(C)c1cc(C(=O)NC(C)COC)cc(-c2ccc(C)cc2)c1
InChIKey: IGDVZRHWLVZELA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 368.48, ALogP 3.8, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): CCC(=O)N(C)c1cc(C(=O)N[C@H](C)CN2CCOCC2)cc(-c2ccc(C)cc2)c1
InChIKey: KBMZBCSYWQBIHR-LJQANCHMSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 423.56, ALogP 3.49, HBA 4, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): CC(=O)N(C)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1
InChIKey: IDEOOXJPVDFDKO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 388.47, ALogP 3.93, HBA 4, HBD 1, PSA 75.19, QED 0.72
Compound (SMILES): CCN(C(C)=O)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1
InChIKey: WPZDRSADWBNUIC-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 402.5, ALogP 4.32, HBA 4, HBD 1, PSA 75.19, QED 0.67
Compound (SMILES): COCC(=O)N(C)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1
InChIKey: UNMSFJSBPLQPTA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 418.5, ALogP 3.55, HBA 5, HBD 1, PSA 84.42, QED 0.63
Compound (SMILES): CCN(C(=O)COC)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1
InChIKey: SUMHGIWZFGXOBK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 432.52, ALogP 3.94, HBA 5, HBD 1, PSA 84.42, QED 0.58
Compound (SMILES): Cc1c(Cc2ccc(Cl)c(Cl)c2)c(=O)oc2cc(O)ccc12
InChIKey: VVGLWVPVTNZKPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q923J1
Assay: Inhibition of N-terminal Flag-tagged mouse TRPM7 expressed in HEK293T cells assessed as reduction in whole cell currents under oxygen-glucose deprivation by whole-cell patch clamp assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 335.19, ALogP 4.7, HBA 3, HBD 1, PSA 50.44, QED 0.69
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: P48548
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: P48548
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: P48548
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: P48548
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: P48548
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: P48548
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: P48548
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: P48548
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: P48548
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: P48548
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: P48548
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: P48548
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: P48548
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: P48548
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: P48548
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: P48548
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: P48548
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: P48548
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: P48548
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: P48548
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: P48548
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: P48548
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: P48548
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: P48548
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: P48548
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): COc1cc(OCc2cccc(-c3cncnc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: XTFJJLKNNRUJJV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 485.53, ALogP 5.26, HBA 10, HBD 0, PSA 96.8, QED 0.3
Compound (SMILES): COc1cc(OCc2cccc(-c3cccc(C(F)(F)F)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: HVCZYPOMZHLRBQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 551.55, ALogP 7.49, HBA 8, HBD 0, PSA 71.02, QED 0.2
Compound (SMILES): COc1cc(OCc2cccc(-c3ncccn3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GCBZEENRHWVFCX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 3.08 nM (pChEMBL 8.510000228881836)
Descriptors: MW 485.53, ALogP 5.26, HBA 10, HBD 0, PSA 96.8, QED 0.3
Compound (SMILES): COc1cc(OCc2cccc(-c3cc4ccccc4s3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: JVRCARCWVGDMLX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 9.35 nM (pChEMBL 8.029999732971191)
Descriptors: MW 539.64, ALogP 7.68, HBA 9, HBD 0, PSA 71.02, QED 0.21
Compound (SMILES): COc1cc(OCc2cccc(-c3c(C)noc3C)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: QNMQMODMXCPJHD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 502.55, ALogP 6.07, HBA 10, HBD 0, PSA 97.05, QED 0.26
Compound (SMILES): COc1cc(OCc2cccc(-c3ccoc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: QWYGESWGTOIWDM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 473.51, ALogP 6.06, HBA 9, HBD 0, PSA 84.16, QED 0.28
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc(F)nc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: JZYOBJWFKFRPPY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 502.53, ALogP 6, HBA 9, HBD 0, PSA 83.91, QED 0.25
Compound (SMILES): COc1ccc(-c2cccc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)c2)c(C)c1
InChIKey: CKDSRJPLFVLFQA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 527.6, ALogP 6.78, HBA 9, HBD 0, PSA 80.25, QED 0.22
Compound (SMILES): COc1cc(OCc2cccc(-c3ccsc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: SHYYTFLDQMKKHI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 489.58, ALogP 6.53, HBA 9, HBD 0, PSA 71.02, QED 0.25
Compound (SMILES): COc1cc(OCc2cccc(-c3cnn(C)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: BPGMYHFLGZMSBP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 3.55 nM (pChEMBL 8.449999809265137)
Descriptors: MW 487.54, ALogP 5.2, HBA 10, HBD 0, PSA 88.84, QED 0.31
Compound (SMILES): COc1cc(OCc2cccc(-c3csc(C)n3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: HDVNBWLFTVWOSC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 3.66 nM (pChEMBL 8.4399995803833)
Descriptors: MW 504.59, ALogP 6.23, HBA 10, HBD 0, PSA 83.91, QED 0.25
Compound (SMILES): COc1cc(OCc2cccc(-c3csc4ccccc34)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MVVBMGAWDLLQDB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 539.64, ALogP 7.68, HBA 9, HBD 0, PSA 71.02, QED 0.21
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc(C#N)nc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: QJDXGILNNBHQDK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 509.55, ALogP 5.73, HBA 10, HBD 0, PSA 107.7, QED 0.27
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc(F)cn3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: OLZREYLFTQENAN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 502.53, ALogP 6, HBA 9, HBD 0, PSA 83.91, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)nc(-c2cccc(Oc4ccccc4)c2)n3[C@@H](CCCNC(=N)N)C(N)=O)cc1
InChIKey: VYMPYDJQKTVXPX-LJAQVGFWSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Activation of human MrgX1 receptor expressed in NIH/3T3 cells incubated for 5 days by beta-galactosidase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 591.67, ALogP 5.05, HBA 7, HBD 5, PSA 170.37, QED 0.08
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)nc(-c1cccc(Oc3ccccc3)c1)n2[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: TZWMNSNPDWLTGZ-SANMLTNESA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Activation of human MrgX1 receptor expressed in NIH/3T3 cells incubated for 5 days by beta-galactosidase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 541.66, ALogP 4.32, HBA 6, HBD 5, PSA 161.14, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H](C(N)=O)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21
InChIKey: DYFZGWGXKHXHBT-YTTGMZPUSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Activation of human MrgX1 receptor expressed in NIH/3T3 cells incubated for 5 days by beta-galactosidase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 648.74, ALogP 4.89, HBA 7, HBD 4, PSA 155.59, QED 0.09
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)nc(-c3cccc(Oc5ccccc5)c3)n4[C@@H](CCCNC(=N)N)C(N)=O)CC2C)c1
InChIKey: UQVCYLRXNFFGEG-BFZOCEIISA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Activation of human MrgX1 receptor expressed in NIH/3T3 cells incubated for 5 days by beta-galactosidase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 658.81, ALogP 5.44, HBA 7, HBD 4, PSA 155.59, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H](C(N)=O)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)NCCc3ccccn3)ccc21
InChIKey: WHNYQHWYHHGWHD-LJAQVGFWSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Activation of human MrgX1 receptor expressed in NIH/3T3 cells incubated for 5 days by beta-galactosidase reporter gene assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 590.69, ALogP 4.15, HBA 7, HBD 5, PSA 174.03, QED 0.08
Compound (SMILES): CN(CCc1ccccn1)C(=O)c1ccc2c(c1)nc(-c1cccc(Oc3ccccc3)c1)n2[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: BRYPYUOISATLPO-PMERELPUSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Activation of human MrgX1 receptor expressed in NIH/3T3 cells incubated for 5 days by beta-galactosidase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 604.72, ALogP 4.49, HBA 7, HBD 4, PSA 165.24, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H](C(N)=O)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)Nc3nccs3)ccc21
InChIKey: DCTNXOXLHAANJR-DEOSSOPVSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Activation of human MrgX1 receptor expressed in NIH/3T3 cells incubated for 5 days by beta-galactosidase reporter gene assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 568.66, ALogP 4.49, HBA 8, HBD 5, PSA 174.03, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H](C(N)=O)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc21
InChIKey: GSNUNSDCZPXTDL-LJAQVGFWSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Activation of human MrgX1 receptor expressed in NIH/3T3 cells incubated for 5 days by beta-galactosidase reporter gene assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 643.67, ALogP 5.73, HBA 6, HBD 5, PSA 161.14, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](C(N)=O)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)Nc3ccc4cn[nH]c4c3)ccc21
InChIKey: IHCGUCMLVARRJW-GDLZYMKVSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Activation of human MrgX1 receptor expressed in NIH/3T3 cells incubated for 5 days by beta-galactosidase reporter gene assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 601.67, ALogP 4.91, HBA 7, HBD 6, PSA 189.82, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](C(N)=O)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)N3CCOCC3)ccc21
InChIKey: HEACHFYTODVTGR-AREMUKBSSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Activation of human MrgX1 receptor expressed in NIH/3T3 cells incubated for 5 days by beta-galactosidase reporter gene assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 555.64, ALogP 3.26, HBA 7, HBD 4, PSA 161.58, QED 0.13
Compound (SMILES): C=CCOc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIKey: BGHPCLFHLVTPQG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 351.4, ALogP 2.91, HBA 3, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)c1OC(C)C
InChIKey: FDPUDIAMESRREB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 353.42, ALogP 3.13, HBA 3, HBD 2, PSA 75.63, QED 0.87
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)c1OC1CCC1
InChIKey: OGIZPFDDOBNJOF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 365.43, ALogP 3.28, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)c1OCC1CC1
InChIKey: LQYWUXJBHFXOOE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 365.43, ALogP 3.14, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CCC(C)Oc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIKey: VEICCNMVJHBRAF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 367.45, ALogP 3.52, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): C=CCOc1c(Cl)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIKey: KBANFOAVVPTUAL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 371.82, ALogP 3.26, HBA 3, HBD 2, PSA 75.63, QED 0.76
Compound (SMILES): O=C(NC1(C(=O)O)Cc2ccc(F)cc2C1)c1cc(Cl)cc(Cl)c1OC1CCC1
InChIKey: KXMYCMOTDIYDMS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 438.28, ALogP 4.42, HBA 3, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)CCSCC2)c1OC(C)C
InChIKey: WJRJYMFQPCHTNH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 337.44, ALogP 2.86, HBA 4, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): CC(C)Oc1c(Cl)cc(Cl)cc1S(=O)(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIKey: UDQBYOINRNOXIK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.34, ALogP 3.68, HBA 4, HBD 2, PSA 92.7, QED 0.71
Compound (SMILES): C=CCOc1c(Cl)cc(Cl)cc1S(=O)(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIKey: YIJFSXUJEOMRLN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 442.32, ALogP 3.46, HBA 4, HBD 2, PSA 92.7, QED 0.64
Compound (SMILES): O=C(O)C1(NS(=O)(=O)c2cccc3cccnc23)Cc2ccccc2C1
InChIKey: CYRHJONSAVCYDA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.41, ALogP 2.14, HBA 4, HBD 2, PSA 96.36, QED 0.74
Compound (SMILES): O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cccc2c1CCCC2
InChIKey: YAJDKGWZDVHDQJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 335.4, ALogP 2.92, HBA 2, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cccc2ccccc12
InChIKey: LXCZBRDBSBMYJX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 331.37, ALogP 3.19, HBA 2, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): O=C(NC1(C(=O)O)Cc2ccccc2C1)c1ccc(F)c2ccccc12
InChIKey: XODOKYPWIGGVJM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 349.36, ALogP 3.33, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CCOc1ccc2ccccc2c1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIKey: HRPVFPJSKUAKRD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 375.42, ALogP 3.59, HBA 3, HBD 2, PSA 75.63, QED 0.71
Compound (SMILES): O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cccc2cccnc12
InChIKey: WKRUMDBYGBYCOL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.36, ALogP 2.59, HBA 3, HBD 2, PSA 79.29, QED 0.77
Compound (SMILES): O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cncc2ccccc12
InChIKey: IMKQJJQBBWOHMH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.36, ALogP 2.59, HBA 3, HBD 2, PSA 79.29, QED 0.77
Compound (SMILES): O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cnc2ccccc2n1
InChIKey: MZNXQZXSEKRMJZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.35, ALogP 1.98, HBA 4, HBD 2, PSA 92.18, QED 0.76
Compound (SMILES): O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cccc2[nH]ccc12
InChIKey: KCVWEYMBBSJPEG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.35, ALogP 2.52, HBA 2, HBD 3, PSA 82.19, QED 0.69
Compound (SMILES): O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cccc2cc[nH]c12
InChIKey: PJKRNEGHECUKBK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.35, ALogP 2.52, HBA 2, HBD 3, PSA 82.19, QED 0.69
Compound (SMILES): O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cccc2c1OCCO2
InChIKey: ZPWOOTSLRYUKGC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.35, ALogP 1.81, HBA 4, HBD 2, PSA 84.86, QED 0.89
Compound (SMILES): O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cc(F)cc2c1OCOC2
InChIKey: ZJZLMAIBXQTSLO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 357.34, ALogP 2.04, HBA 4, HBD 2, PSA 84.86, QED 0.88
Compound (SMILES): O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cccc2c1NCCC2
InChIKey: QLOVAYNRILXNAM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.39, ALogP 2.4, HBA 3, HBD 3, PSA 78.43, QED 0.8
Compound (SMILES): Cc1sc(C)c2c1CC(NC(=O)c1cccc3c1CCCC3)(C(=O)O)C2
InChIKey: CGVUCVLXGMIVEB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 369.49, ALogP 3.6, HBA 3, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): COc1ccc2c(c1)CC(NC(=O)c1cccc3c1CCCC3)(C(=O)O)C2
InChIKey: ZEZCZUQIVHQJHW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 365.43, ALogP 2.93, HBA 3, HBD 2, PSA 75.63, QED 0.87
Compound (SMILES): O=C(NC1(C(=O)O)Cc2ccc(C(F)(F)F)cc2C1)c1cccc2c1CCCC2
InChIKey: ZRRSNBBGZBTVMN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 403.4, ALogP 3.94, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): O=C(NC1(C(=O)O)Cc2ccc(F)cc2C1)c1cccc2c1CCCC2
InChIKey: JGVKSNVSVQTRCR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 353.39, ALogP 3.06, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3c(C)sc(C)c3C2)c1OC(C)C
InChIKey: QFAHOVXWUGTKOF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 17350 nM (pChEMBL 4.760000228881836)
Descriptors: MW 387.5, ALogP 3.81, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): Cc1cc2c(cc1C)CC(NC(=O)c1cccc(C)c1OC(C)C)(C(=O)O)C2
InChIKey: BBKJUWRSHIGUQY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 381.47, ALogP 3.75, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): COc1ccc2c(c1)CC(NC(=O)c1cccc(C)c1OC(C)C)(C(=O)O)C2
InChIKey: ZFNNJCNJQGPLHU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 383.44, ALogP 3.14, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccc(C(F)(F)F)cc3C2)c1OC(C)C
InChIKey: PMGMYYQMBLQSCM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 14750 nM (pChEMBL 4.829999923706055)
Descriptors: MW 421.42, ALogP 4.15, HBA 3, HBD 2, PSA 75.63, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccc(F)cc3C2)c1OC(C)C
InChIKey: JJAGIHLMZAAAQP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 371.41, ALogP 3.27, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccc(C(F)(F)F)cc3C2)c1OC1CCC1
InChIKey: GZEWEKHPJPWPGA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 433.43, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccc(F)cc3C2)c1OC1CCC1
InChIKey: CDBLFEOUDLTXIW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 383.42, ALogP 3.42, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): N#Cc1ccc2c(c1)CC(NC(=O)c1cccc3c1CCCC3)(C(=O)O)C2
InChIKey: ZFVKUJVTLNTZNS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity against human CXCR5 expressed in RBL cells assessed as inhibition of human CXCL13-induced intracellular Ca2+ level by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 360.41, ALogP 2.79, HBA 3, HBD 2, PSA 90.19, QED 0.88