lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3OC)c[nH]2)c1
InChIKey: HFACJDQFDDGCJK-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 517.61, ALogP 5.9, HBA 6, HBD 4, PSA 118.27, QED 0.15
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3cccc(OC)c3)c[nH]2)c1
InChIKey: PAIXTATZDODEGZ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 517.61, ALogP 5.9, HBA 6, HBD 4, PSA 118.27, QED 0.15
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccc(OC)cc3)c[nH]2)c1
InChIKey: BZYZTUXUOMHBTB-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 517.61, ALogP 5.9, HBA 6, HBD 4, PSA 118.27, QED 0.15
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3C(C)=O)c[nH]2)c1
InChIKey: TUTCLMQSHVOKFK-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 529.62, ALogP 6.09, HBA 6, HBD 4, PSA 126.11, QED 0.11
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3C(=O)OC)c[nH]2)c1
InChIKey: JOLDEZJJHVPLPN-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 545.62, ALogP 5.67, HBA 7, HBD 4, PSA 135.34, QED 0.11
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3C(=O)O)c[nH]2)c1
InChIKey: LREYZDGPSAFBCT-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 531.59, ALogP 5.59, HBA 6, HBD 5, PSA 146.34, QED 0.13
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3C(N)=O)c[nH]2)c1
InChIKey: KAQSSNYVMPKBOO-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 530.6, ALogP 4.99, HBA 6, HBD 5, PSA 152.13, QED 0.14
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3C(=O)NC)c[nH]2)c1
InChIKey: LMQZDDQSYCTDFJ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 544.63, ALogP 5.25, HBA 6, HBD 5, PSA 138.14, QED 0.13
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3C(=O)N(C)C)c[nH]2)c1
InChIKey: JUKLVJXIJYFWGR-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 558.66, ALogP 5.59, HBA 6, HBD 4, PSA 129.35, QED 0.14
Compound (SMILES): COc1cccc(OC)c1-c1cc(CN[C@H](C(=O)O)C2CCCCC2)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: UCPIZCJXHXRCNC-NDEPHWFRSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Displacement of [I125]neurotensin from rat NTS1 overexpressed in CHO-k1 cells by competitive binding Assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 535.04, ALogP 5.88, HBA 7, HBD 2, PSA 98.5, QED 0.28
Compound (SMILES): COc1cccc(OC)c1-c1cc(NC(=O)C2(C(=O)O)CCCCC2)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: WYEXHFGVCLTCPV-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Displacement of [I125]neurotensin from rat NTS1 overexpressed in CHO-k1 cells by competitive binding Assay
Measurement: Ki = 7181 nM (pChEMBL 5.139999866485596)
Descriptors: MW 535, ALogP 5.73, HBA 7, HBD 2, PSA 115.57, QED 0.29
Compound (SMILES): COc1cccc(OC)c1-c1cc(NC(=O)C2(C(=O)O)CCCCC2)nn1-c1cccc2ccccc12
InChIKey: ZZYLCNLEKXOHSR-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Displacement of [I125]neurotensin from rat NTS1 overexpressed in CHO-k1 cells by competitive binding Assay
Measurement: Ki = 10162 nM (pChEMBL 4.989999771118164)
Descriptors: MW 499.57, ALogP 5.68, HBA 6, HBD 2, PSA 102.68, QED 0.32
Compound (SMILES): COc1cccc(OC)c1-c1cc(NC(=O)C2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1
InChIKey: UBRHIGGSOKDXRB-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Displacement of [I125]neurotensin from rat NTS1 overexpressed in CHO-k1 cells by competitive binding Assay
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 467.5, ALogP 4.67, HBA 6, HBD 2, PSA 102.68, QED 0.49
Compound (SMILES): COc1ccccc1-c1cc(NC(=O)C2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1
InChIKey: OSBWPDIMEMXMDN-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Displacement of [I125]neurotensin from rat NTS1 overexpressed in CHO-k1 cells by competitive binding Assay
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 437.47, ALogP 4.66, HBA 5, HBD 2, PSA 93.45, QED 0.55
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3oc(C)cc23)c(OC)c1
InChIKey: ZTPYIOAESPUXFH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: RTK inhibitory activity: RTK inhibitory activity of the compounds 2-12 were evaluated using human tumor cells known to express high levels of EGFR, VEGFR-2 or PDFGR-β using a phosphotyrosine ELISA cytoblot, the data obtained are summarized in Table 1. Compound 1 and compounds known to inhibit a particular RTK were used as positive controls for these assays. The effects of the compounds on cell proliferation were measured in A431 cancer cells known to overexpress EGFR (Table 1).
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 313.36, ALogP 3.62, HBA 6, HBD 0, PSA 60.62, QED 0.73
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3oc(C)cc23)cc1OC
InChIKey: WBIIAZNRHKEMQF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: RTK inhibitory activity: RTK inhibitory activity of the compounds 2-12 were evaluated using human tumor cells known to express high levels of EGFR, VEGFR-2 or PDFGR-β using a phosphotyrosine ELISA cytoblot, the data obtained are summarized in Table 1. Compound 1 and compounds known to inhibit a particular RTK were used as positive controls for these assays. The effects of the compounds on cell proliferation were measured in A431 cancer cells known to overexpress EGFR (Table 1).
Measurement: IC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 313.36, ALogP 3.62, HBA 6, HBD 0, PSA 60.62, QED 0.73
Compound (SMILES): COc1cc(N(C)c2nc(C)nc3oc(C)cc23)cc(OC)c1OC
InChIKey: GNKOYELZMMGVRH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta in human U251 cells compound pretreated for 60 min before PDGF-BB stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 166.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 343.38, ALogP 3.63, HBA 7, HBD 0, PSA 69.85, QED 0.7
Compound (SMILES): Cc1nc(N(C)c2ccc3c(c2)OCO3)c2cc(C)oc2n1
InChIKey: MLNZPKUVAATQRY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta in human U251 cells compound pretreated for 60 min before PDGF-BB stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 297.31, ALogP 3.34, HBA 6, HBD 0, PSA 60.62, QED 0.72
Compound (SMILES): Cc1nc(N(C)c2ccc3c(c2)CCO3)c2cc(C)oc2n1
InChIKey: ZLSQRDSMJBPDCF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta in human U251 cells compound pretreated for 60 min before PDGF-BB stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 295.34, ALogP 3.54, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): Cc1nc(N(C)c2ccc3occc3c2)c2cc(C)oc2n1
InChIKey: VJPNHYPQDUWYAM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells compound pretreated for 60 min before EGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 306.6 nM (pChEMBL 6.510000228881836)
Descriptors: MW 293.33, ALogP 4.35, HBA 5, HBD 0, PSA 55.3, QED 0.55
Compound (SMILES): COc1ccc2c(c1)CCN2c1nc(C)nc2oc(C)cc12
InChIKey: OOMQDNGMHFWFTE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells compound pretreated for 60 min before EGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 103.2 nM (pChEMBL 6.989999771118164)
Descriptors: MW 295.34, ALogP 3.54, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): COc1ccc2c(ccn2-c2nc(C)nc3oc(C)cc23)c1
InChIKey: UDKMOAHOTPOVJU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: RTK inhibitory activity: RTK inhibitory activity of the compounds 2-12 were evaluated using human tumor cells known to express high levels of EGFR, VEGFR-2 or PDFGR-β using a phosphotyrosine ELISA cytoblot, the data obtained are summarized in Table 1. Compound 1 and compounds known to inhibit a particular RTK were used as positive controls for these assays. The effects of the compounds on cell proliferation were measured in A431 cancer cells known to overexpress EGFR (Table 1).
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 293.33, ALogP 3.79, HBA 5, HBD 0, PSA 53.08, QED 0.56
Compound (SMILES): COc1ccc2c(c1)CCCN2c1nc(C)nc2oc(C)cc12
InChIKey: OYHXDIYGCSLVFT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: RTK inhibitory activity: RTK inhibitory activity of the compounds 2-12 were evaluated using human tumor cells known to express high levels of EGFR, VEGFR-2 or PDFGR-β using a phosphotyrosine ELISA cytoblot, the data obtained are summarized in Table 1. Compound 1 and compounds known to inhibit a particular RTK were used as positive controls for these assays. The effects of the compounds on cell proliferation were measured in A431 cancer cells known to overexpress EGFR (Table 1).
Measurement: IC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 309.37, ALogP 3.93, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): Cc1nc(N(C)c2ccc(OC(C)C)cc2)c2cc(C)oc2n1
InChIKey: NTMALOHZZAUBAI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: RTK inhibitory activity: RTK inhibitory activity of the compounds 2-12 were evaluated using human tumor cells known to express high levels of EGFR, VEGFR-2 or PDFGR-β using a phosphotyrosine ELISA cytoblot, the data obtained are summarized in Table 1. Compound 1 and compounds known to inhibit a particular RTK were used as positive controls for these assays. The effects of the compounds on cell proliferation were measured in A431 cancer cells known to overexpress EGFR (Table 1).
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 311.39, ALogP 4.39, HBA 5, HBD 0, PSA 51.39, QED 0.71
Compound (SMILES): CCOc1ccc(N(C)c2nc(C)nc3oc(C)cc23)cc1
InChIKey: VTLMUUYKCYKXDZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: RTK inhibitory activity: RTK inhibitory activity of the compounds 2-12 were evaluated using human tumor cells known to express high levels of EGFR, VEGFR-2 or PDFGR-β using a phosphotyrosine ELISA cytoblot, the data obtained are summarized in Table 1. Compound 1 and compounds known to inhibit a particular RTK were used as positive controls for these assays. The effects of the compounds on cell proliferation were measured in A431 cancer cells known to overexpress EGFR (Table 1).
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 297.36, ALogP 4.01, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): CCc1cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)NS(=O)(=O)c2cn(C)cn2)cc2c(C)coc12
InChIKey: LEMRRMFCXFRTIF-OAQYLSRUSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of HGFA (unknown origin) after 40 mins by Eadie-Hofstee plot analysis
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 494.58, ALogP 2.98, HBA 8, HBD 4, PSA 156.1, QED 0.22
Compound (SMILES): CCc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)NS(=O)(=O)c2cn(C)cn2)cc2c(C)coc12
InChIKey: LEMRRMFCXFRTIF-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of hepsin (unknown origin) using Boc-QAR-AMC as substrate after 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 494.58, ALogP 2.98, HBA 8, HBD 4, PSA 156.1, QED 0.22
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc(C(N)=O)cc2)cc1
InChIKey: QFKUAWGKUZXVPH-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells incubated for 30 mins prior to cromogenic substrate addition by spectrophotometry
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 298.3, ALogP 1.31, HBA 4, HBD 4, PSA 131.29, QED 0.29
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)cc1
InChIKey: LIJHCOQWUYPXSK-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells incubated for 30 mins prior to cromogenic substrate addition by spectrophotometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 300.27, ALogP 2.12, HBA 5, HBD 3, PSA 131.34, QED 0.2
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: ICWKFRVMKDUCSO-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells incubated for 30 mins prior to cromogenic substrate addition by spectrophotometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 334.72, ALogP 2.77, HBA 5, HBD 3, PSA 131.34, QED 0.2
Compound (SMILES): COC(=O)c1ccc2cc(OC(=O)c3ccc(NC(=N)N)cc3)ccc2c1
InChIKey: DVNNDDZBSYOOIJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells incubated for 30 mins prior to cromogenic substrate addition by spectrophotometry
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 363.37, ALogP 3.15, HBA 5, HBD 3, PSA 114.5, QED 0.28
Compound (SMILES): COC(=O)c1ccc2cc(NS(=O)(=O)c3ccc(NC(=N)N)cc3)ccc2c1
InChIKey: ZQUIVBSSFRAUHP-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells incubated for 30 mins prior to cromogenic substrate addition by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.44, ALogP 2.73, HBA 5, HBD 4, PSA 134.37, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NC(=N)N)cc2)cc1
InChIKey: YEBKIPDWIJVJKE-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells incubated for 30 mins prior to cromogenic substrate addition by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.38, ALogP 2.1, HBA 3, HBD 4, PSA 108.07, QED 0.51
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(c3ccccc3)CC2)c1
InChIKey: BXZHVTJFVSGDSS-LJAQVGFWSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of hepsin (unknown origin) using Boc-QAR-AMC as substrate after 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 540.69, ALogP 4.42, HBA 4, HBD 3, PSA 116.35, QED 0.23
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)NCc3ccccc3)CC2)c1
InChIKey: IXLXNDFMSBXQDV-LJAQVGFWSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of hepsin (unknown origin) using Boc-QAR-AMC as substrate after 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 598.73, ALogP 3.07, HBA 5, HBD 4, PSA 148.69, QED 0.17
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC[C@H](NC(=O)OCc3ccccc3)C2)cc1
InChIKey: FDMCELUWEUVTNC-BDYUSTAISA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of hepsin (unknown origin) using Boc-QAR-AMC as substrate after 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 577.71, ALogP 3.09, HBA 6, HBD 4, PSA 154.68, QED 0.21
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)NCc3ccc(Br)cc3)CC2)c1
InChIKey: BJXGLJBDCNUTAI-LJAQVGFWSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of hepsin (unknown origin) using Boc-QAR-AMC as substrate after 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 677.63, ALogP 3.83, HBA 5, HBD 4, PSA 148.69, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(c3ccccc3)CC2)cc1
InChIKey: PHBOBAXNGQOLGV-SANMLTNESA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of hepsin (unknown origin) using Boc-QAR-AMC as substrate after 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 504.66, ALogP 3.57, HBA 4, HBD 3, PSA 116.35, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)NCCc3ccccc3)CC2)cc1
InChIKey: KIHAJEXVFZMZHQ-MHZLTWQESA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of hepsin (unknown origin) using Boc-QAR-AMC as substrate after 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 576.72, ALogP 2.27, HBA 5, HBD 4, PSA 148.69, QED 0.22
Compound (SMILES): Cc1ccc(Cl)cc1-n1cc(-c2ccnc(N)n2)cc1C(N)=O
InChIKey: URWKTHYHKZVPFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presence of 33P-gamma-ATP
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 327.77, ALogP 2.58, HBA 5, HBD 2, PSA 99.82, QED 0.77
Compound (SMILES): Cc1ccc(Cl)cc1-c1cn(-c2cc(N)ncn2)cc1C(N)=O
InChIKey: FMHOMUDGGBYDNS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presence of 33P-gamma-ATP
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 327.78, ALogP 2.58, HBA 5, HBD 2, PSA 99.82, QED 0.77
Compound (SMILES): CNc1cc(-n2cc(C(N)=O)c(-c3cc(Cl)ccc3C)c2)ncn1
InChIKey: NRKKGAQGWMSKRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presence of 33P-gamma-ATP
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 341.8, ALogP 3.04, HBA 5, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): Cc1ccc(Cl)cc1-c1cn(-c2ncnc3[nH]ccc23)cc1C(N)=O
InChIKey: RKUFUTNRBJSUDP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK1 Kinase Assay: Assays were performed with the JAK1 kinase domain (residues 861-1152 of the 1154 amino acid long full-length sequence, accession number P23458 of UniProtKB/Swiss-Prot database). The JAK1 kinase assay was run with a final pre activated enzyme concentration of 2.5 nM, in the presence of 100 μM ATP, 2 nM 33P-γ-ATP and 154 μM of substrate BioDBn*333 (Aminoacid sequence: KKHTDDGYMPMSPGVA—SEQ ID NO: 2). The peptidic substrate was purchased from American Peptide Company (Sunnyvale, Calif.).
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 351.8, ALogP 3.48, HBA 4, HBD 2, PSA 89.59, QED 0.59
Compound (SMILES): Cc1ccc(Cl)cc1-c1cn(-c2ncnn3cccc23)cc1C(N)=O
InChIKey: WWJNWSWLCSQEBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presence of 33P-gamma-ATP
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 351.8, ALogP 3.25, HBA 5, HBD 1, PSA 78.21, QED 0.62
Compound (SMILES): Cc1ccc(Cl)cc1-n1cc(-c2cc(N)ncn2)cc1C(N)=O
InChIKey: KZJLFVSFVDUMIS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presence of 33P-gamma-ATP
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 327.77, ALogP 2.58, HBA 5, HBD 2, PSA 99.82, QED 0.77
Compound (SMILES): CNc1cc(-c2cc(C(N)=O)n(-c3cc(Cl)ccc3C)c2)ncn1
InChIKey: RPUKSLQLGFJALK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presence of 33P-gamma-ATP
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 341.8, ALogP 3.04, HBA 5, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): Cc1ccc(Cl)cc1-n1cc(-c2ncnc3[nH]ccc23)cc1C(N)=O
InChIKey: OYFHYNGYRZEOJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presence of 33P-gamma-ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 351.8, ALogP 3.48, HBA 4, HBD 2, PSA 89.59, QED 0.59
Compound (SMILES): Cc1ccc(Cl)cc1-n1cc(-c2ncnn3cccc23)cc1C(N)=O
InChIKey: LCPNDRXSKAUPSE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK1 Kinase Assay: Assays were performed with the JAK1 kinase domain (residues 861-1152 of the 1154 amino acid long full-length sequence, accession number P23458 of UniProtKB/Swiss-Prot database). The JAK1 kinase assay was run with a final pre activated enzyme concentration of 2.5 nM, in the presence of 100 μM ATP, 2 nM 33P-γ-ATP and 154 μM of substrate BioDBn*333 (Aminoacid sequence: KKHTDDGYMPMSPGVA—SEQ ID NO: 2). The peptidic substrate was purchased from American Peptide Company (Sunnyvale, Calif.).
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 351.8, ALogP 3.25, HBA 5, HBD 1, PSA 78.21, QED 0.62
Compound (SMILES): CCc1ccc(Cl)cc1-n1cc(-c2cc(N)ncn2)cc1C(N)=O
InChIKey: SFODGATVPKMEPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presence of 33P-gamma-ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 341.8, ALogP 2.83, HBA 5, HBD 2, PSA 99.82, QED 0.76
Compound (SMILES): CCc1ccc(Cl)cc1-n1cc(-c2cc(NC)ncn2)cc1C(N)=O
InChIKey: AQIROXWVNRWNRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presence of 33P-gamma-ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 355.83, ALogP 3.29, HBA 5, HBD 2, PSA 85.83, QED 0.73
Compound (SMILES): CCc1ccc(Cl)cc1-n1cc(-c2ncnc3[nH]ccc23)cc1C(N)=O
InChIKey: OLROTZLJQKXALJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presence of 33P-gamma-ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 365.82, ALogP 3.73, HBA 4, HBD 2, PSA 89.59, QED 0.58
Compound (SMILES): CCc1ccc(Cl)cc1-n1cc(-c2ncnn3cccc23)cc1C(N)=O
InChIKey: WBGURWAKCQAEQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK1 Kinase Assay: Assays were performed with the JAK1 kinase domain (residues 861-1152 of the 1154 amino acid long full-length sequence, accession number P23458 of UniProtKB/Swiss-Prot database). The JAK1 kinase assay was run with a final pre activated enzyme concentration of 2.5 nM, in the presence of 100 μM ATP, 2 nM 33P-γ-ATP and 154 μM of substrate BioDBn*333 (Aminoacid sequence: KKHTDDGYMPMSPGVA—SEQ ID NO: 2). The peptidic substrate was purchased from American Peptide Company (Sunnyvale, Calif.).
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 365.82, ALogP 3.5, HBA 5, HBD 1, PSA 78.21, QED 0.6
Compound (SMILES): NC(=O)c1cc(-c2cc(N)ncn2)cn1-c1cc(C(F)(F)F)ccc1Cl
InChIKey: RGAHQPSLTLDDDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presence of 33P-gamma-ATP
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 381.75, ALogP 3.29, HBA 5, HBD 2, PSA 99.82, QED 0.73
Compound (SMILES): CNc1cc(-c2cc(C(N)=O)n(-c3cc(C(F)(F)F)ccc3Cl)c2)ncn1
InChIKey: AMZBOSKSWODSEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presence of 33P-gamma-ATP
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 395.77, ALogP 3.75, HBA 5, HBD 2, PSA 85.83, QED 0.7
Compound (SMILES): NC(=O)c1cc(-c2ncnc3[nH]ccc23)cn1-c1cc(C(F)(F)F)ccc1Cl
InChIKey: LSPIMHPSWRNVOM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK1 Kinase Assay: Assays were performed with the JAK1 kinase domain (residues 861-1152 of the 1154 amino acid long full-length sequence, accession number P23458 of UniProtKB/Swiss-Prot database). The JAK1 kinase assay was run with a final pre activated enzyme concentration of 2.5 nM, in the presence of 100 μM ATP, 2 nM 33P-γ-ATP and 154 μM of substrate BioDBn*333 (Aminoacid sequence: KKHTDDGYMPMSPGVA—SEQ ID NO: 2). The peptidic substrate was purchased from American Peptide Company (Sunnyvale, Calif.).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.77, ALogP 4.19, HBA 4, HBD 2, PSA 89.59, QED 0.54
Compound (SMILES): NC(=O)c1cc(-c2ncnn3cccc23)cn1-c1cc(C(F)(F)F)ccc1Cl
InChIKey: AQCJUVCWQCRCHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presence of 33P-gamma-ATP
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 405.77, ALogP 3.96, HBA 5, HBD 1, PSA 78.21, QED 0.56
Compound (SMILES): Cc1ccc(Cl)cc1-c1cc(-c2cc(N)ncn2)[nH]c1C(N)=O
InChIKey: NUKVKJNOZRDQHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presence of 33P-gamma-ATP
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 327.78, ALogP 2.78, HBA 4, HBD 3, PSA 110.68, QED 0.69
Compound (SMILES): Cc1ccc(Cl)cc1-c1cc(-c2ncnc3[nH]ccc23)[nH]c1C(N)=O
InChIKey: LEVQVJSXOOHXKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presence of 33P-gamma-ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 351.8, ALogP 3.68, HBA 3, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): CCc1ccc(Cl)cc1-c1cc(-c2ncnc3[nH]ccc23)[nH]c1C(N)=O
InChIKey: PEZCZVVGBCSRDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presence of 33P-gamma-ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.82, ALogP 3.93, HBA 3, HBD 3, PSA 100.45, QED 0.51
Compound (SMILES): CN(CCOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)[C@@H]1CCCC[C@H]1C(=O)O
InChIKey: HTIZULDALLMMIY-NHCUHLMSSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 97100 nM (pChEMBL 4.010000228881836)
Descriptors: MW 503.48, ALogP 6.41, HBA 3, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): Cc1ccsc1C(=CCCN(C)[C@H]1CCCC[C@H]1C(=O)O)c1sccc1C
InChIKey: WVEAQTILSGURKS-MJGOQNOKSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 403.61, ALogP 5.82, HBA 4, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)[C@@H]1CCCC[C@@H]1C(=O)O
InChIKey: MTSIDGAVICKWLM-LOSJGSFVSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 88900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 389.54, ALogP 5.18, HBA 2, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CN(CCOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)[C@H]1CCCC[C@H]1C(=O)O
InChIKey: HTIZULDALLMMIY-RTWAWAEBSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 503.48, ALogP 6.41, HBA 3, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): CN(CCOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)[C@@H]1CCCC[C@@H]1C(=O)O
InChIKey: HTIZULDALLMMIY-LEWJYISDSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 503.48, ALogP 6.41, HBA 3, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C1CCCC=C1C(=O)O
InChIKey: NNBCORYWLLFRNN-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 387.52, ALogP 5.1, HBA 2, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): Cc1ccsc1C(=CCCN(C)[C@H]1CCCC[C@H]1CO)c1sccc1C
InChIKey: JINHQVCZXXMMJE-ICSRJNTNSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 389.63, ALogP 5.73, HBA 4, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): Cc1ccsc1C(=CCCN(C)[C@@H]1CCCC[C@@H]1CO)c1sccc1C
InChIKey: JINHQVCZXXMMJE-UYAOXDASSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 389.63, ALogP 5.73, HBA 4, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): CN(CCON=C(c1ccccc1)c1ccccc1)[C@H]1CCCC[C@H]1CO
InChIKey: YNJAOYIXQFZKJU-VXKWHMMOSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 49100 nM (pChEMBL 4.309999942779541)
Descriptors: MW 366.51, ALogP 3.94, HBA 4, HBD 1, PSA 45.06, QED 0.44
Compound (SMILES): CN(CCON=C(c1ccccc1)c1ccccc1)[C@@H]1CCCC[C@@H]1CO
InChIKey: YNJAOYIXQFZKJU-FGZHOGPDSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 76600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 366.51, ALogP 3.94, HBA 4, HBD 1, PSA 45.06, QED 0.44
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)[C@H]1CCCC[C@H]1CO
InChIKey: DSXXQCRHGGFECW-NVQXNPDNSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.56, ALogP 5.09, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)[C@@H]1CCCC[C@@H]1CO
InChIKey: DSXXQCRHGGFECW-ATIYNZHBSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.56, ALogP 5.09, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CN(CCOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)[C@@H]1CCCC[C@@H]1CO
InChIKey: CPIOVYMSTSCZGW-DENIHFKCSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 63300 nM (pChEMBL 4.199999809265137)
Descriptors: MW 489.5, ALogP 6.31, HBA 3, HBD 1, PSA 32.7, QED 0.44
Compound (SMILES): CNCCOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: LWTVXPWZDWZGRG-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse mGAT3 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 377.33, ALogP 5.05, HBA 2, HBD 1, PSA 21.26, QED 0.56
Compound (SMILES): Cc1ccsc1C(=CCCN1CCNC(C(=O)O)C1)c1sccc1C
InChIKey: WLDWGOZKRZNTEF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse mGAT1 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 95600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 376.55, ALogP 3.61, HBA 5, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): O=C(O)C1CN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)CCN1
InChIKey: QQUVDJPXCXZHBO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse mGAT1 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 476.42, ALogP 4.19, HBA 4, HBD 2, PSA 61.8, QED 0.59
Compound (SMILES): O=C(O)CCNCCON=C(c1ccccc1)c1ccccc1
InChIKey: MCYAEYLUXRQTGL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse mGAT1 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 312.37, ALogP 2.52, HBA 4, HBD 2, PSA 70.92, QED 0.42
Compound (SMILES): CN(CCON=C(c1ccccc1)c1ccccc1)CCC(=O)O
InChIKey: QGWYQXMXZSCNLW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse mGAT1 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 326.4, ALogP 2.86, HBA 4, HBD 1, PSA 62.13, QED 0.44
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)CCC(=O)O
InChIKey: XCHMXPQUYYLBMO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse mGAT1 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 77700 nM (pChEMBL 4.110000133514404)
Descriptors: MW 335.45, ALogP 4.01, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cc1ccsc1C(=CCCN1CCNCC(C(=O)O)C1)c1sccc1C
InChIKey: BKNJUIYZLSNFOT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse mGAT1 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 43820 nM (pChEMBL 4.360000133514404)
Descriptors: MW 390.57, ALogP 3.85, HBA 5, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): CCCCN1CCN(CCC=C(c2sccc2C)c2sccc2C)CC(C(=O)O)C1
InChIKey: SWWLBUMFDRKSJH-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 80630 nM (pChEMBL 4.090000152587891)
Descriptors: MW 446.68, ALogP 5.37, HBA 5, HBD 1, PSA 43.78, QED 0.56
Compound (SMILES): O=C(O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(Cl)c(C(F)(F)F)c3)cc21
InChIKey: LKLQJHWFXIYAPF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 438.83, ALogP 5.08, HBA 3, HBD 3, PSA 74.35, QED 0.52
Compound (SMILES): O=C(O)CC1NCCc2c1[nH]c1ccc(OCc3cccc(C(F)(F)F)c3)cc21
InChIKey: XRUFRVIPMKVXLM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 404.39, ALogP 4.43, HBA 3, HBD 3, PSA 74.35, QED 0.59
Compound (SMILES): O=C(O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: ISBCPWVJRHMKFI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Binding Assay: Newly synthesized compounds were first evaluated for binding potency toward S1P1 by a [32P]S1P competitive binding assay following published procedure (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9), and using S1P as a reference compound. [32P]S1P was first prepared by incubating sphingosine and [γ-32P]ATP with sphingosine kinase 1 as previously reported (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9). [32P]S1P was dissolved in DMSO, and then diluted in the assay buffer (50 mM HEPES-Na with 5 mM MgCl2, 1 mM CaCl2, and 0.5% fatty acid-free bovine serum albumin, pH=7.5). Compounds were dissolved in DMSO and diluted to different concentrations with assay buffer, followed by adding commercial cell membranes expressing recombinant human S1P receptors (1, 2, 3, 4, and 5) in the assay buffer at room temperature in 96-well plate. [32P]S1P solution was then added to give a final volume of 150 μL containing 0.1 nM of [32P]S1P and 1 μg of membrane protein per well. Competitive binding was performed for 60 min at room temperature and terminated by collecting the membranes onto 96-well glass fiber (GF/B) filtration plates (Millipore, Billerica, Mass.). Each filter was washed with 200 μL of assay buffer for five times. The filter bound radionuclide was measured by a Beckman LS3801 scintillation counter using Cherenkov counting. The reported IC50 values were calculated using the 4 parameter equation, least-square non-linear regression curve-fit, with GraphPad Prism software (GraphPad Software, Inc). Each assay was repeated at least three times with duplicate wells for each compound; the reported values (mean±SD, nM) are calculated from the average of all assays. Assays for compounds which showed no activity (IC50>1000 nM) were only repeated twice.
Measurement: IC50 = 8.34 nM (pChEMBL 8.079999923706055)
Descriptors: MW 472.51, ALogP 6.08, HBA 3, HBD 3, PSA 74.35, QED 0.41
Compound (SMILES): CC1(CC(=O)O)OCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: SYBLPLDWMMOUBA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 487.52, ALogP 6.69, HBA 3, HBD 2, PSA 71.55, QED 0.41
Compound (SMILES): O=C(O)CC1CCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: IQWGVONGFYIGMI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.52, ALogP 7.32, HBA 2, HBD 2, PSA 62.32, QED 0.4
Compound (SMILES): O=C(O)CC1OCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: QPSVXHVWDVDGIT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 473.49, ALogP 6.51, HBA 3, HBD 2, PSA 71.55, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCCC2CC(=O)O)cc1C(F)(F)F
InChIKey: YYERQLHBQBHYKE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 461.48, ALogP 6.38, HBA 4, HBD 1, PSA 60.69, QED 0.44
Compound (SMILES): CCOc1ccc(COc2ccc3c(c2)cc2n3CCCC2CC(=O)O)cc1OCC
InChIKey: OURDNEYNJXXFAW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 423.51, ALogP 5.37, HBA 5, HBD 1, PSA 69.92, QED 0.5
Compound (SMILES): N#Cc1cc(COc2ccc3c(c2)cc2n3CCOC2CC(=O)O)cc(OC(F)(F)F)c1
InChIKey: AATFDQYTMDDOJM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 446.38, ALogP 4.54, HBA 6, HBD 1, PSA 93.71, QED 0.6
Compound (SMILES): O=C(O)CC1OCCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12
InChIKey: ZUIKMSLVVRQCFP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 473.49, ALogP 6.44, HBA 4, HBD 1, PSA 60.69, QED 0.45
Compound (SMILES): O=C(O)CC1OCCn2c1cc1cc(OCc3ccc(OCF)c(C(F)(F)F)c3)ccc12
InChIKey: GSLSUMOITGVQKT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.39, ALogP 5.09, HBA 5, HBD 1, PSA 69.92, QED 0.5
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCOC2CC(=O)O)cc1C#N
InChIKey: OFXSCSPYUFTYDL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 420.47, ALogP 4.43, HBA 6, HBD 1, PSA 93.71, QED 0.61