lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: UOLPWQTZNSRMCK-YPAWHYETSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 372.53, ALogP 4.55, HBA 3, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@@H](c2ccccc2)[C@@H]1O
InChIKey: UOLPWQTZNSRMCK-BHIFYINESA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 372.53, ALogP 4.55, HBA 3, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2ccc(NC(C)=O)cc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: SHUGDPRPQYUJLK-WXFUMESZSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 429.58, ALogP 4.51, HBA 4, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc3[nH]nnc3c2)cc1
InChIKey: CIQMMEIAQZWALO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.5, ALogP 3.83, HBA 3, HBD 3, PSA 65.96, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc3[nH]ccc3c2)cc1
InChIKey: CNFNOYSVUZDQQP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 351.52, ALogP 5.04, HBA 1, HBD 3, PSA 40.18, QED 0.34
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccccc2)[C@@H]1O
InChIKey: UOLPWQTZNSRMCK-FDFHNCONSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 372.53, ALogP 4.55, HBA 3, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): CCCCCC(=O)Nc1ccc2c(c1)[C@@H](c1ccccc1)[C@@H](O)[C@](CC)(CCCC)CS2(=O)=O
InChIKey: UBMQTXNFMHUNTD-JCYYIGJDSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 485.69, ALogP 6.07, HBA 4, HBD 2, PSA 83.47, QED 0.4
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: GPOORQNDBRXXEY-DNVJHFABSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 465.64, ALogP 3.92, HBA 5, HBD 2, PSA 100.54, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(N/C(S)=N/Cc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: RYIGGFGFKLOMPQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 409.55, ALogP 4.39, HBA 3, HBD 3, PSA 70.56, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1ccc(C/N=C(\S)NCc2ccccc2)cc1F
InChIKey: JKYNICWBVYFJNS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 367.47, ALogP 2.77, HBA 3, HBD 3, PSA 70.56, QED 0.42
Compound (SMILES): CC1(C)CS(=O)(=O)c2ccc(N)cc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: XBMGRWFHLVBDJR-IAGOWNOFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.44, ALogP 2.58, HBA 4, HBD 2, PSA 80.39, QED 0.79
Compound (SMILES): CCC1(CC)CS(=O)(=O)c2ccc(N)cc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: TUSWFMOEQUNSDI-RTBURBONSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.49, ALogP 3.36, HBA 4, HBD 2, PSA 80.39, QED 0.82
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2ccc(SC)cc2[C@@H](c2ccc(F)cc2)[C@H]1O
InChIKey: FIMYYRWZVJCULV-DNVJHFABSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 436.61, ALogP 5.41, HBA 4, HBD 1, PSA 54.37, QED 0.61
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2ccc(C3CCNC3)cc2[C@@H](c2ccc(F)cc2)[C@H]1O
InChIKey: XRFXAXTZPNTOEH-GRXQTZIKSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 459.63, ALogP 4.77, HBA 4, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(CC/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: VUZCEJJRXIYWBZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 437.61, ALogP 4.11, HBA 3, HBD 3, PSA 70.56, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc(NC2CCCC2)c1C#N
InChIKey: JLIDQWKTZPUAMJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibitory concentration against Itk
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.45, ALogP 4, HBA 8, HBD 3, PSA 128.76, QED 0.56
Compound (SMILES): Cc1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: GKIDBIFAZSJMOC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 381.5, ALogP 3.08, HBA 3, HBD 3, PSA 70.56, QED 0.41
Compound (SMILES): CCCC1(CCC)CS(=O)(=O)c2ccc(N)cc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: GCWONZWDCACXBU-NHCUHLMSSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 387.55, ALogP 4.14, HBA 4, HBD 2, PSA 80.39, QED 0.76
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2ccc(Br)cc2[C@@H](c2cccc(OC)c2)[C@H]1O
InChIKey: HAVLYCOBDKCESG-DNVJHFABSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 481.45, ALogP 5.32, HBA 4, HBD 1, PSA 63.6, QED 0.61
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2ccc(-c3ccccc3)cc2[C@@H](c2cccc(OC)c2)[C@H]1O
InChIKey: YUAGFDTVVNHBPH-MPFGFTFXSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 478.65, ALogP 6.23, HBA 4, HBD 1, PSA 63.6, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(CCC/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: BDRKMSYZBHZIKN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.63, ALogP 4.5, HBA 3, HBD 3, PSA 70.56, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(C(C)(C)/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: IKRMJUBZEHWECM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.63, ALogP 4.81, HBA 3, HBD 3, PSA 70.56, QED 0.34
Compound (SMILES): Cc1ccccc1C/N=C(\S)NCc1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: FCNBHMLRGDXLKV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 381.5, ALogP 3.08, HBA 3, HBD 3, PSA 70.56, QED 0.41
Compound (SMILES): Cc1cccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(F)c2)c1
InChIKey: HBQJAKFDOKWIIU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 381.5, ALogP 3.08, HBA 3, HBD 3, PSA 70.56, QED 0.41
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N)cc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: QWPHSYUKFKPYNK-DHIUTWEWSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 415.6, ALogP 4.92, HBA 4, HBD 2, PSA 80.39, QED 0.63
Compound (SMILES): CCCCCC1(CCCCC)CS(=O)(=O)c2ccc(C)cc2[C@@H](c2ccc(F)cc2)[C@H]1O
InChIKey: IEKVOCOHLGSMDR-CLJLJLNGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 460.66, ALogP 6.56, HBA 3, HBD 1, PSA 54.37, QED 0.43
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(NCc3ccccc3)cc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: KIEYMMCVFKRXID-LOYHVIPDSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 505.72, ALogP 6.95, HBA 4, HBD 2, PSA 66.4, QED 0.31
Compound (SMILES): CC(C)(C)/N=C(\S)NCc1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: FKMRRNRXEOSATM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.45, ALogP 2.37, HBA 3, HBD 3, PSA 70.56, QED 0.45
Compound (SMILES): CCc1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: ALRXYYQBPBHIDV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 395.53, ALogP 3.34, HBA 3, HBD 3, PSA 70.56, QED 0.38
Compound (SMILES): CCCc1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: IFXAIQKHWMUTST-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 409.55, ALogP 3.73, HBA 3, HBD 3, PSA 70.56, QED 0.35
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(OC)ccc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: JCXXJUFQEJDNJX-DNVJHFABSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 402.56, ALogP 4.56, HBA 4, HBD 1, PSA 63.6, QED 0.77
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2cc(OC)ccc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: IONOEORPFWSGHD-DNQXCXABSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 430.61, ALogP 5.34, HBA 4, HBD 1, PSA 63.6, QED 0.61
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: HYIYPMFLOIBBSF-LOYHVIPDSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 549.73, ALogP 7.08, HBA 5, HBD 2, PSA 92.7, QED 0.28
Compound (SMILES): COC(=O)c1cc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: SGLSMYPQDFTZLD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 463.63, ALogP 3.72, HBA 5, HBD 3, PSA 96.86, QED 0.25
Compound (SMILES): CCCCc1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: HYZSOOQXOVGWRH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 423.58, ALogP 4.12, HBA 3, HBD 3, PSA 70.56, QED 0.32
Compound (SMILES): CC(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: ZVSSDYJUGLWXFM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 409.55, ALogP 3.9, HBA 3, HBD 3, PSA 70.56, QED 0.37
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N)cc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: BRUPDJCPCGJHKU-YPAWHYETSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 387.55, ALogP 4.14, HBA 4, HBD 2, PSA 80.39, QED 0.76
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: GOLPOEUPGGSHKY-WXFUMESZSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.6, ALogP 4.62, HBA 4, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(C(=O)NO)c2)cc1
InChIKey: PPAAWCXQBHGQGW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.61, ALogP 3.05, HBA 5, HBD 5, PSA 119.89, QED 0.14
Compound (SMILES): CC(C)(C)c1cc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc(C(C)(C)C)c1
InChIKey: GEWNWIIKMIBGIP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.69, ALogP 5.37, HBA 3, HBD 3, PSA 70.56, QED 0.3
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2ccc([N+](C)(C)C)cc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: SOEPLIXKJQGDOL-UBFVSLLYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 430.63, ALogP 4.75, HBA 3, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(F)cc2)[C@H]1O
InChIKey: FGCHDKDNKUEPFV-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 461.64, ALogP 5.54, HBA 4, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2cc(N(C)C)ccc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: CQGUHTPPLHLZRR-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 443.65, ALogP 5.4, HBA 4, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): CONC(=O)c1cc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: XMIPIWYUOYYHNF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.64, ALogP 3.22, HBA 5, HBD 4, PSA 108.89, QED 0.2
Compound (SMILES): CS(=O)(=O)Nc1ccc(C/N=C(\S)NCc2ccc(Cl)cc2)cc1F
InChIKey: GXPVEUHMBYSGDY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 401.92, ALogP 3.43, HBA 3, HBD 3, PSA 70.56, QED 0.39
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc([N+](C)(C)C)cc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: ZLDVFZOLWBIAEK-CLJLJLNGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 458.69, ALogP 5.53, HBA 3, HBD 1, PSA 54.37, QED 0.53
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2ccc(C)cc2[C@@H](c2ccc(F)cc2)[C@H]1O
InChIKey: QGOXWYNDZSFSGE-DNVJHFABSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 404.55, ALogP 5, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2c(cccc2N(C)C)[C@@H](c2ccc(F)cc2)[C@H]1O
InChIKey: RLAIFASMPDSJOC-ILBGXUMGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 461.64, ALogP 5.54, HBA 4, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2c(OC)cc(N(C)C)cc2[C@@H](c2ccc(OC)cc2)[C@H]1O
InChIKey: LGSSMRBMELLTLX-XNMGPUDCSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 503.71, ALogP 5.42, HBA 6, HBD 1, PSA 76.07, QED 0.47
Compound (SMILES): CC(C)OC(=O)c1cc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: QVWWUYQRRHBDOS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.68, ALogP 4.5, HBA 5, HBD 3, PSA 96.86, QED 0.22
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(C#N)c2)cc1
InChIKey: YXWMNXXIQMALNV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 430.6, ALogP 3.8, HBA 4, HBD 3, PSA 94.35, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1ccc(C/N=C(\S)NCc2ccc(Br)cc2)cc1F
InChIKey: LEDNKZHGKPUAHN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 446.37, ALogP 3.54, HBA 3, HBD 3, PSA 70.56, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1ccc(C/N=C(\S)NCc2ccc(I)cc2)cc1F
InChIKey: AKNOTVPCVFDCNN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 493.37, ALogP 3.38, HBA 3, HBD 3, PSA 70.56, QED 0.25
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(C)cc2[C@@H](c2ccc(F)cc2)[C@H]1O
InChIKey: LOKJHJLKGYGISU-DNQXCXABSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 432.6, ALogP 5.78, HBA 3, HBD 1, PSA 54.37, QED 0.6
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(Br)cc2[C@@H](c2ccccc2Br)[C@H]1O
InChIKey: BOUUNOUIJIJTMF-DHIUTWEWSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 558.38, ALogP 6.86, HBA 3, HBD 1, PSA 54.37, QED 0.4
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(OC)cc2[C@@H](c2ccc(F)cc2)[C@H]1O
InChIKey: RQULZOWJJGSQJU-DNQXCXABSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.6, ALogP 5.48, HBA 4, HBD 1, PSA 63.6, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(Br)c2)cc1
InChIKey: GUBPFBRWBODIKZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 484.49, ALogP 4.69, HBA 3, HBD 3, PSA 70.56, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1ccc(C/N=C(\S)NC(c2ccccc2)c2ccccc2)cc1F
InChIKey: SWMKOOAWFQFTCD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.57, ALogP 4.36, HBA 3, HBD 3, PSA 70.56, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1ccc(C/N=C(\S)NCc2ccc(-c3ccccc3)cc2)cc1F
InChIKey: ODXOFVKIYYKKGF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.57, ALogP 4.44, HBA 3, HBD 3, PSA 70.56, QED 0.29
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KLGDIFUIQLJAAR-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa after incubation for 10 min at 25 degree C
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 421.91, ALogP 2.99, HBA 6, HBD 1, PSA 71.11, QED 0.8
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KUPKOIOPQVEAPX-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 423.9, ALogP 3.9, HBA 5, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): C[C@]12CCC3c4ccc(O)cc4CCC3C1Cc1cn(CCC#N)nc12
InChIKey: DNLVYIGJMAWARZ-JJECGNGTSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta-hydroxysteroid dehydrogenase type 1 expressed in T47D human breast cancer cells using 2 nM [3H]estrone
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 347.46, ALogP 4.07, HBA 4, HBD 1, PSA 61.84, QED 0.89
Compound (SMILES): Cc1cccnc1/C=C/[C@H]1[C@@H]2CCCC[C@H]2C[C@H]2C(=O)O[C@H](C)[C@@H]12
InChIKey: QCODSANLZWWTPZ-CNVBKGRDSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.45, ALogP 4.41, HBA 3, HBD 0, PSA 39.19, QED 0.76
Compound (SMILES): Cc1ccnc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)c1
InChIKey: UIVMXBLBXGEONG-XEWIAXNMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 325.45, ALogP 4.41, HBA 3, HBD 0, PSA 39.19, QED 0.76
Compound (SMILES): CCOC(=O)c1ccccc1-c1ccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)nc1
InChIKey: BVECYDMQNJEAAT-XXODKWSMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 459.59, ALogP 5.94, HBA 5, HBD 0, PSA 65.49, QED 0.52
Compound (SMILES): CN(C)c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: SDPNOIGDWTUQEV-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 379.87, ALogP 3.22, HBA 5, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: RCVMZVZBCGIKNQ-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa after incubation for 10 min at 25 degree C
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 438.91, ALogP 2.71, HBA 6, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): Cc1ccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)nc1
InChIKey: GECQQZYIAKPBAX-YAUKAEPRSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 325.45, ALogP 4.41, HBA 3, HBD 0, PSA 39.19, QED 0.76
Compound (SMILES): CCc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)n1
InChIKey: BIPJMTJKFWKTPB-BLORVFSFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 339.48, ALogP 4.66, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): COc1ccccc1-c1ccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)nc1
InChIKey: GAHWURBBRGNZKA-LACMMDMLSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 417.55, ALogP 5.77, HBA 4, HBD 0, PSA 48.42, QED 0.59
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4ccccc4F)cn3)[C@H]12
InChIKey: ACTVHPZIQJJNFW-ALOJTJLXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 405.51, ALogP 5.9, HBA 3, HBD 0, PSA 39.19, QED 0.6
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: CWYUNIAGLBIPIP-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa after incubation for 10 min at 25 degree C
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.89, ALogP 3.28, HBA 5, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KGFYHTZWPPHNLQ-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa after incubation for 10 min at 25 degree C
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 435.89, ALogP 2.52, HBA 6, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): C=Cc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)n1
InChIKey: ICFYEFCLBVJBFV-BLORVFSFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 337.46, ALogP 4.74, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): CCCc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)n1
InChIKey: MSBYLAUFMVBIFB-SOAKPNSXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 353.51, ALogP 5.05, HBA 3, HBD 0, PSA 39.19, QED 0.71
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4ccccc4Cl)cn3)[C@H]12
InChIKey: KXTKJCGGOSDGEO-ALOJTJLXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 421.97, ALogP 6.42, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIKey: MWHSRQUFYMKSEV-HLBWOJLBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 405.51, ALogP 5.9, HBA 3, HBD 0, PSA 39.19, QED 0.6
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: XVBPEQFOAPLQGK-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa after incubation for 10 min at 25 degree C
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 453.88, ALogP 2.66, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)c(C(F)(F)F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: DRBHMPWPYAXXIX-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa after incubation for 10 min at 25 degree C
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 503.89, ALogP 3.54, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): CCCCc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)n1
InChIKey: IUBJZXDBNXDHPG-MAVXZQHMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 367.53, ALogP 5.44, HBA 3, HBD 0, PSA 39.19, QED 0.65
Compound (SMILES): CCCCCCc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)n1
InChIKey: BUSCNAOZCNJILN-UVQWQBNFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 395.59, ALogP 6.22, HBA 3, HBD 0, PSA 39.19, QED 0.41
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(Cl)c4)cn3)[C@H]12
InChIKey: URIAMYZTLSIYIG-HLBWOJLBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 421.97, ALogP 6.42, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(Br)c4)cn3)[C@H]12
InChIKey: BRSVGVIWEHXIAL-HLBWOJLBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 466.42, ALogP 6.53, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KGFYHTZWPPHNLQ-CQSZACIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa after incubation for 10 min at 25 degree C
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 435.89, ALogP 2.52, HBA 6, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Br)s1
InChIKey: RPXYGWOWNPRMRE-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 0.744 nM (pChEMBL 9.130000114440918)
Descriptors: MW 480.34, ALogP 2.63, HBA 6, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): CCOC(=O)c1[nH]nc2c1CC1C3CCc4cc(O)ccc4C3CC[C@]21C
InChIKey: WMQJMIBEOIXGLX-GXNXGTJNSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta-hydroxysteroid dehydrogenase type 1 expressed in T47D human breast cancer cells using 2 nM [3H]estrone
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 366.46, ALogP 3.86, HBA 4, HBD 2, PSA 75.21, QED 0.79
Compound (SMILES): CC(C)c1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)n1
InChIKey: XUVCSZJHIXRULW-AMQRFOADSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 353.51, ALogP 5.22, HBA 3, HBD 0, PSA 39.19, QED 0.7
Compound (SMILES): CC(C)Cc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)n1
InChIKey: DIKNEABVEPFIOX-WAEYFDPNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 367.53, ALogP 5.3, HBA 3, HBD 0, PSA 39.19, QED 0.68
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C#N)c4)cn3)[C@H]12
InChIKey: HKJJUDYGFHEZIG-XRFCILSCSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.53, ALogP 5.64, HBA 4, HBD 0, PSA 62.98, QED 0.61
Compound (SMILES): Cc1cccc(-c2ccc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)nc2)c1
InChIKey: YWAYPPWSFQSDJO-CFSRVRTPSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 401.55, ALogP 6.07, HBA 3, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)NC[C@H]2CN(c3ccc(N4CCOCC4=O)cc3)C(=O)O2)s1
InChIKey: YWRVKEHHSZEJNV-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa after incubation for 10 min at 25 degree C
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 415.47, ALogP 2.17, HBA 6, HBD 1, PSA 88.18, QED 0.81
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Br)o1
InChIKey: ITNMNPHEONYWAC-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 464.27, ALogP 2.16, HBA 6, HBD 1, PSA 101.32, QED 0.73
Compound (SMILES): C[C@]12CCC3c4ccc(O)cc4CCC3C1Cc1c(CO)n[nH]c12
InChIKey: SNBPYSMEZNAVIZ-ZXGDDTLZSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta-hydroxysteroid dehydrogenase type 1 expressed in T47D human breast cancer cells using 2 nM [3H]estrone
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 324.42, ALogP 3.18, HBA 3, HBD 3, PSA 69.14, QED 0.75
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3cccc(C4CC4)n3)[C@H]12
InChIKey: QMSKLNCAYDTPAV-MRVUADMWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 351.49, ALogP 4.98, HBA 3, HBD 0, PSA 39.19, QED 0.72
Compound (SMILES): CNc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)n1
InChIKey: YIHJWSQMZAFBKL-HRQPNYTOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.47, ALogP 4.14, HBA 4, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): CC(C)c1cccc(-c2ccc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)nc2)c1
InChIKey: FCDCDLBCDZWBGP-DQKVUGDJSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 429.6, ALogP 6.89, HBA 3, HBD 0, PSA 39.19, QED 0.5
Compound (SMILES): COc1cccc(-c2ccc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)nc2)c1
InChIKey: SMUIFSYAABCDNU-JTJSXPQVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 417.55, ALogP 5.77, HBA 4, HBD 0, PSA 48.42, QED 0.59
Compound (SMILES): Nc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1N1CCOCC1=O
InChIKey: INLXEGDYWOAZAA-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa after incubation for 10 min at 25 degree C
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 450.9, ALogP 2.1, HBA 7, HBD 2, PSA 114.2, QED 0.67
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1N1C[C@H](CNC(=O)c2ccc(Cl)s2)OC1=O
InChIKey: OYFFEZUIIXCYJD-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa after incubation for 10 min at 25 degree C
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 435.93, ALogP 3.3, HBA 6, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3cccc(CO)n3)[C@H]12
InChIKey: CUDMNBQMWHBHAS-KNAAJDABSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 341.45, ALogP 3.59, HBA 4, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): COCc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)n1
InChIKey: LOGWZSDHKGXNDR-SFFCKJHOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 355.48, ALogP 4.25, HBA 4, HBD 0, PSA 48.42, QED 0.76
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(S(N)(=O)=O)c4)cn3)[C@H]12
InChIKey: WMXZBCXXVPXZNK-HLBWOJLBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 466.6, ALogP 4.41, HBA 5, HBD 1, PSA 99.35, QED 0.67
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)c1nnnn1CCCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CC[C@H](NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCCn1nnnc1C(C)(C)CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: DIGMLMRBDDSXMD-MSOXLDFBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory concentration against human leukotriene B4 receptor using competing agent [3H]-LTB4 as radioligand in pH 7.2 buffer, for 1 h at 37 degree C; (n=2)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 3127.46