lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ncco1)C1CCc2cc(Oc3ccccc3)ccc2O1
InChIKey: MKVOCAFPRSAEQC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 321.33, ALogP 4.04, HBA 5, HBD 0, PSA 61.56, QED 0.68
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)C1CCc2cc(Oc3ccccc3)ccc2O1
InChIKey: HPBWJIMRZDSWSC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH incubated for 10 mins prior to rhodamine-tagged fluorophosphonate addition measured after 10 mins by SDS-PAGE
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.42, ALogP 5.11, HBA 6, HBD 0, PSA 74.45, QED 0.44
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)C3CCc4cc(Oc5ccccc5)ccc4O3)o2)n1
InChIKey: HMPSIIGMOBWHPM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 456.45, ALogP 4.89, HBA 8, HBD 0, PSA 100.75, QED 0.3
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@H]1COc2cc(Oc3ccccc3)ccc2C1
InChIKey: KTRKLISDHZZCIZ-QGZVFWFLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH incubated for 10 mins prior to rhodamine-tagged fluorophosphonate addition measured after 10 mins by SDS-PAGE
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 398.42, ALogP 4.96, HBA 6, HBD 0, PSA 74.45, QED 0.44
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@@H]1COc2cc(Oc3ccccc3)ccc2C1
InChIKey: KTRKLISDHZZCIZ-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH incubated for 10 mins prior to rhodamine-tagged fluorophosphonate addition measured after 10 mins by SDS-PAGE
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 398.42, ALogP 4.96, HBA 6, HBD 0, PSA 74.45, QED 0.44
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](N)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: DYUIJQKGOAOEDP-HFDNLRPQSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: Ki = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 681.36, ALogP 7.38, HBA 8, HBD 3, PSA 115.57, QED 0.17
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](N)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: DOXUEIRNENWAEO-JGOGGBIOSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 695.39, ALogP 7.77, HBA 8, HBD 3, PSA 115.57, QED 0.15
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](NCCCCCCNc4ccnc5cc(Cl)ccc45)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: BDYJRFMKBDENMY-TVVGJXSWSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by HPLC method
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 998.24, ALogP 13.44, HBA 10, HBD 4, PSA 126.5, QED 0.04
Compound (SMILES): CCOC(=O)c1c(C)oc2ccc(Oc3ccccc3)cc12
InChIKey: JTCHATVNERFWTD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 expressed in insect cell system using arachidonic acid as substrate assessed as reduction of PGG2 to PGH2 incubated for 1 min prior to substrate addition measured after 25 secs by chromogenic assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 296.32, ALogP 4.71, HBA 4, HBD 0, PSA 48.67, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C)oc2ccc(Oc3ccccc3C)cc12
InChIKey: YVLZYNAQMBQWED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 expressed in insect cell system using arachidonic acid as substrate assessed as reduction of PGG2 to PGH2 incubated for 1 min prior to substrate addition measured after 25 secs by chromogenic assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 310.35, ALogP 5.02, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): CCOC(=O)c1c(C)oc2ccc(Oc3ccc(C)cc3)cc12
InChIKey: CUHTUSNYDQACPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 expressed in insect cell system using arachidonic acid as substrate assessed as reduction of PGG2 to PGH2 incubated for 1 min prior to substrate addition measured after 25 secs by chromogenic assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 310.35, ALogP 5.02, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): CCOC(=O)c1c(C)oc2ccc(Oc3ccc(OC)cc3)cc12
InChIKey: CTXHVGYKJRVUPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 expressed in insect cell system using arachidonic acid as substrate assessed as reduction of PGG2 to PGH2 incubated for 1 min prior to substrate addition measured after 25 secs by chromogenic assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 326.35, ALogP 4.72, HBA 5, HBD 0, PSA 57.9, QED 0.64
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(Oc3ccccc3)cc12
InChIKey: YFFAOTPADVEMBQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 expressed in insect cell system using arachidonic acid as substrate assessed as reduction of PGG2 to PGH2 incubated for 1 min prior to substrate addition measured after 25 secs by chromogenic assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 358.39, ALogP 6.07, HBA 4, HBD 0, PSA 48.67, QED 0.41
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(Oc3ccccc3C)cc12
InChIKey: XPUDAHDXARCDTE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 expressed in insect cell system using arachidonic acid as substrate assessed as reduction of PGG2 to PGH2 incubated for 1 min prior to substrate addition measured after 25 secs by chromogenic assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.42, ALogP 6.38, HBA 4, HBD 0, PSA 48.67, QED 0.38
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(Oc3ccc(C)cc3)cc12
InChIKey: GOLUANLRWQUAMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 expressed in insect cell system using arachidonic acid as substrate assessed as reduction of PGG2 to PGH2 incubated for 1 min prior to substrate addition measured after 25 secs by chromogenic assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 372.42, ALogP 6.38, HBA 4, HBD 0, PSA 48.67, QED 0.38
Compound (SMILES): CCOC(=O)c1c(C)oc2ccc(Oc3ccccn3)cc12
InChIKey: ILVGZWWWYKSSGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 expressed in insect cell system using arachidonic acid as substrate assessed as reduction of PGG2 to PGH2 incubated for 1 min prior to substrate addition measured after 25 secs by chromogenic assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 297.31, ALogP 4.11, HBA 5, HBD 0, PSA 61.56, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)oc2ccc(Oc3ccc4ccccc4c3)cc12
InChIKey: QMEJEAZXPIDPQK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 expressed in insect cell system using arachidonic acid as substrate assessed as reduction of PGG2 to PGH2 incubated for 1 min prior to substrate addition measured after 25 secs by chromogenic assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.38, ALogP 5.86, HBA 4, HBD 0, PSA 48.67, QED 0.43
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: NHDREUSFAZYGFO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-P1294 from human H3R receptor expressed in HEK293 cells by radioligand competition binding assay
Measurement: Ki = 0.2754 nM (pChEMBL 9.5600004196167)
Descriptors: MW 388.55, ALogP 3.72, HBA 5, HBD 0, PSA 42.01, QED 0.48
Compound (SMILES): O=C(O)C1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: GMRWCGDPKMVQCK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-P1294 from human H3R receptor expressed in HEK293 cells by radioligand competition binding assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 360.5, ALogP 3.24, HBA 4, HBD 1, PSA 53.01, QED 0.72
Compound (SMILES): COc1cc2ccc(C(O)(c3cc[nH]n3)C(C)C)cc2cc1OC
InChIKey: OPPFLHFMEGQSGN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human hepatocyte microsome CYP3A4 using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 326.4, ALogP 3.47, HBA 4, HBD 2, PSA 67.37, QED 0.75
Compound (SMILES): COc1cc2ccc(C(O)(c3cn[nH]c3)C(C)C)cc2cc1OC
InChIKey: UMTRREIEFFNJMJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human hepatocyte microsome CYP3A4 using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 326.4, ALogP 3.47, HBA 4, HBD 2, PSA 67.37, QED 0.75
Compound (SMILES): COc1cc2ccc(C(O)(c3cnn[nH]3)C(C)C)cc2cc1OC
InChIKey: ZBZKIRAMMFHRIY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human hepatocyte microsome CYP3A4 using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 80.26, QED 0.75
Compound (SMILES): COc1cc2ccc(C(O)(c3nc[nH]n3)C(C)C)cc2cc1OC
InChIKey: KCNWFHLEERWIML-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human hepatocyte microsome CYP3A4 using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 80.26, QED 0.75
Compound (SMILES): COc1cc2ccc(C(O)(c3cncs3)C(C)C)cc2cc1OC
InChIKey: RBHSEBMDGMNLDP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human hepatocyte microsome CYP3A4 using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 343.45, ALogP 4.21, HBA 5, HBD 1, PSA 51.58, QED 0.75
Compound (SMILES): COc1cc2ccc(C(O)(c3cnco3)C(C)C)cc2cc1OC
InChIKey: KFGRUSFLKJSLMJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human hepatocyte microsome CYP3A4 using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 327.38, ALogP 3.74, HBA 5, HBD 1, PSA 64.72, QED 0.77
Compound (SMILES): COc1cc2ccc(C(O)(c3cccnc3)C(C)C)cc2cc1OC
InChIKey: CRZKGBDGHDTLNN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human hepatocyte microsome CYP3A4 using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 337.42, ALogP 4.14, HBA 4, HBD 1, PSA 51.58, QED 0.76
Compound (SMILES): COc1cc2ccc(C(O)(c3ccncc3)C(C)C)cc2cc1OC
InChIKey: WLSFHVCGANYCRC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human hepatocyte microsome CYP3A4 using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.42, ALogP 4.14, HBA 4, HBD 1, PSA 51.58, QED 0.76
Compound (SMILES): COc1cc2ccc(C(O)(c3ccncn3)C(C)C)cc2cc1OC
InChIKey: RBYAUFGMTNJMOR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human hepatocyte microsome CYP3A4 using testosterone as substrate by HPLC/MS/MS method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 338.41, ALogP 3.54, HBA 5, HBD 1, PSA 64.47, QED 0.77
Compound (SMILES): COc1cc2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2cc1OC
InChIKey: BTLRYDPMPQJNBN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicular microsome CYP17 lyase activity using 17alpha-hydroxypregnenolone as substrate by HPLC/MS/MS method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 326.4, ALogP 3.47, HBA 4, HBD 2, PSA 67.37, QED 0.75
Compound (SMILES): CC(C)C(O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cnn[nH]1
InChIKey: ZBRAJOQFSNYJMF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 lyase activity using 17alpha-hydroxypregnenolone as substrate by HPLC/MS/MS method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 399.34, ALogP 4.05, HBA 5, HBD 2, PSA 80.26, QED 0.59
Compound (SMILES): CC(C)C(O)(c1ccc2cc(OCC(F)(F)F)c(OCC(F)(F)F)cc2c1)c1c[nH]nn1
InChIKey: XJVOQAFXKZKDRC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 lyase activity using 17alpha-hydroxypregnenolone as substrate by HPLC/MS/MS method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 463.38, ALogP 4.73, HBA 5, HBD 2, PSA 80.26, QED 0.5
Compound (SMILES): CC(C)C(O)(c1ccc2cc(-c3cnco3)ccc2c1)c1cnn[nH]1
InChIKey: FPFLLZAGPFEDBQ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 lyase activity using 17alpha-hydroxypregnenolone as substrate by HPLC/MS/MS method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 334.38, ALogP 3.5, HBA 5, HBD 2, PSA 87.83, QED 0.6
Compound (SMILES): CC(C)C(O)(c1ccc2cc(OC(F)F)ccc2c1)c1c[nH]nn1
InChIKey: DLIXONPOBWMUIO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 lyase activity using 17alpha-hydroxypregnenolone as substrate by HPLC/MS/MS method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 333.34, ALogP 3.45, HBA 4, HBD 2, PSA 71.03, QED 0.75
Compound (SMILES): CC(C)C(O)(c1ccc2cc(OCC(F)(F)F)ccc2c1)c1c[nH]nn1
InChIKey: LNCAMLLVHZJNDI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 hydroxylase activity by HPLC/MS/MS method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.36, ALogP 3.79, HBA 4, HBD 2, PSA 71.03, QED 0.72
Compound (SMILES): CC(C)C(O)(c1ccc2cc(-c3cccs3)ccc2c1)c1c[nH]nn1
InChIKey: WRXRPPQRURPMPT-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 lyase activity using 17alpha-hydroxypregnenolone as substrate by HPLC/MS/MS method
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 349.46, ALogP 4.58, HBA 4, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1S(=O)(=O)N1CCOCC1
InChIKey: LOQJHCKTZHXJMZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 454.55, ALogP 3.07, HBA 6, HBD 1, PSA 93.53, QED 0.64
Compound (SMILES): O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1cnn(-c2ccccc2)c1
InChIKey: WACWBLDRQWZGDZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 430.46, ALogP 2.28, HBA 6, HBD 1, PSA 93.53, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1
InChIKey: CLRZEHBDUJTPBU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 494.5, ALogP 3.47, HBA 6, HBD 1, PSA 93.53, QED 0.59
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cn(-c2ccccc2)nc1-c1cccnc1
InChIKey: QTAOMSAOKGRRPF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 489.56, ALogP 3.21, HBA 7, HBD 1, PSA 106.42, QED 0.45
Compound (SMILES): Cc1cccc(-n2ncc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)c1
InChIKey: FVFGDABVBSMPMT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 440.53, ALogP 2.76, HBA 6, HBD 1, PSA 93.53, QED 0.66
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: PBQQMXSGXHWZMB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 534.61, ALogP 4.57, HBA 6, HBD 1, PSA 93.53, QED 0.39
Compound (SMILES): Cc1ccc(-c2nn(-c3cccc(Cl)c3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: XLQZBBOMROPONO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 551.07, ALogP 5.08, HBA 6, HBD 1, PSA 93.53, QED 0.36
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(Cl)cc3Cl)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: WMANSNGQUXOIKU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 585.51, ALogP 5.74, HBA 6, HBD 1, PSA 93.53, QED 0.31
Compound (SMILES): Cc1ccc(-c2nn(-c3cccc(C(F)(F)F)c3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: PUULBQMPZNFFRX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 22290 nM (pChEMBL 4.650000095367432)
Descriptors: MW 584.62, ALogP 5.45, HBA 6, HBD 1, PSA 93.53, QED 0.33
Compound (SMILES): Cc1ccc(-c2nn(-c3nc4ccccc4s3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: CPCPPWITBIJZTF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 573.7, ALogP 5.04, HBA 8, HBD 1, PSA 106.42, QED 0.31
Compound (SMILES): Cc1ccc(-c2nn(C(C)C)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: AAEYMKAMMSZOMQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 482.61, ALogP 4.02, HBA 6, HBD 1, PSA 93.53, QED 0.57
Compound (SMILES): CCCCn1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(-c2ccc(C)cc2)n1
InChIKey: ZVODXZMLMYFNDI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 11510 nM (pChEMBL 4.940000057220459)
Descriptors: MW 496.63, ALogP 4.24, HBA 6, HBD 1, PSA 93.53, QED 0.5
Compound (SMILES): Cc1ccc(-c2nn(Cc3ccc4ccccc4c3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: GCTGXLIAMDETLS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 844.1 nM (pChEMBL 6.070000171661377)
Descriptors: MW 580.71, ALogP 5.64, HBA 6, HBD 1, PSA 93.53, QED 0.27
Compound (SMILES): Cc1ccc(-c2nn(CC3CC3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: DMUJJCKLGDNGSE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 848.8 nM (pChEMBL 6.070000171661377)
Descriptors: MW 494.62, ALogP 3.85, HBA 6, HBD 1, PSA 93.53, QED 0.54
Compound (SMILES): COc1cccc(Cn2cc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c(-c3ccc(C)cc3)n2)c1
InChIKey: KQSPAAPFKIEUGH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 468.5 nM (pChEMBL 6.329999923706055)
Descriptors: MW 560.68, ALogP 4.5, HBA 7, HBD 1, PSA 102.76, QED 0.34
Compound (SMILES): Cc1ccc(-c2nn(Cc3cccc(C(F)(F)F)c3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: MKJQGOXHYLZPAP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 598.65, ALogP 5.51, HBA 6, HBD 1, PSA 93.53, QED 0.3
Compound (SMILES): Cc1ccc(-c2nn(CCCCO)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: VIVHUFLZAROTOQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 512.63, ALogP 3.21, HBA 7, HBD 2, PSA 113.76, QED 0.43
Compound (SMILES): COc1cccc(Cn2cc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c(C(C)C)n2)c1
InChIKey: JUSWNHGYLDZDNB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 512.63, ALogP 3.65, HBA 7, HBD 1, PSA 102.76, QED 0.49
Compound (SMILES): COc1cccc(-c2nn(C(C)C)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIKey: KSQOSOAFIWZPPK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 498.61, ALogP 3.72, HBA 7, HBD 1, PSA 102.76, QED 0.53
Compound (SMILES): COc1cccc(Cn2cc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c(-c3cccc(OC)c3)n2)c1
InChIKey: XXNVDPKYCNQNMD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 576.68, ALogP 4.2, HBA 8, HBD 1, PSA 111.99, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2cn(C(C)C)nc2-c2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: ISHGZEDRYMCAED-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 536.58, ALogP 4.73, HBA 6, HBD 1, PSA 93.53, QED 0.49
Compound (SMILES): COc1cccc(Cn2cc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: LLVMLJDKSMPQIH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 592.7 nM (pChEMBL 6.230000019073486)
Descriptors: MW 614.65, ALogP 5.21, HBA 7, HBD 1, PSA 102.76, QED 0.29
Compound (SMILES): COCCc1nn(C(C)C)cc1C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: ATTBYMJADYJBDE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 29580 nM (pChEMBL 4.53000020980835)
Descriptors: MW 450.56, ALogP 2.23, HBA 7, HBD 1, PSA 102.76, QED 0.66
Compound (SMILES): COc1ccc(-n2cc(CSc3nc4ccccc4o3)nn2)cc1
InChIKey: COAQKUPDYYYTMU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 338.39, ALogP 3.71, HBA 7, HBD 0, PSA 65.97, QED 0.52
Compound (SMILES): Clc1cccc(-n2cc(CSc3nc4ccccc4o3)nn2)c1
InChIKey: LVWVBJQPFAYETM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 342.81, ALogP 4.35, HBA 6, HBD 0, PSA 56.74, QED 0.52
Compound (SMILES): Clc1ccc(-n2cc(CSc3nc4ccccc4o3)nn2)cc1
InChIKey: ZMUUYQXIXHEHKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 342.81, ALogP 4.35, HBA 6, HBD 0, PSA 56.74, QED 0.52
Compound (SMILES): Clc1ccccc1-n1cc(CSc2nc3ccccc3o2)nn1
InChIKey: QPSHXEURPXZWCM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.81, ALogP 4.35, HBA 6, HBD 0, PSA 56.74, QED 0.52
Compound (SMILES): Brc1ccccc1-n1cc(CSc2nc3ccccc3o2)nn1
InChIKey: WVTUWXNHDHSOOZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 387.26, ALogP 4.46, HBA 6, HBD 0, PSA 56.74, QED 0.48
Compound (SMILES): Fc1ccccc1-n1cc(CSc2nc3ccccc3o2)nn1
InChIKey: YOUTVOXKKLOMJX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 326.36, ALogP 3.84, HBA 6, HBD 0, PSA 56.74, QED 0.53
Compound (SMILES): c1cncc(-n2cc(CSc3nc4ccccc4o3)nn2)c1
InChIKey: WDAGSKDAQKTQGQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.35, ALogP 3.1, HBA 7, HBD 0, PSA 69.63, QED 0.54
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CC[C@]1(O)[C@H]3[C@H](O2)C(=O)N1Cc1ccccc1
InChIKey: GGKIVHDNBHPNFR-HJGLZJKISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain cerebellum membrane
Measurement: Ki = 174.6 nM (pChEMBL 6.760000228881836)
Descriptors: MW 502.61, ALogP 2.96, HBA 6, HBD 2, PSA 82.47, QED 0.65
Compound (SMILES): O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CC3CC3)[C@@H]4C7)[C@H]25)N1Cc1ccccc1
InChIKey: XATNEAMXYXBFBX-HJGLZJKISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain cerebellum membrane
Measurement: Ki = 0.313 nM (pChEMBL 9.5)
Descriptors: MW 500.6, ALogP 3.32, HBA 6, HBD 1, PSA 71.47, QED 0.69
Compound (SMILES): CN1CC[C@@]23c4c5ccc(O)c4OCO[C@]46CC[C@@]2(O[C@H](C(=O)N4Cc2ccccc2)[C@H]63)[C@H]1C5
InChIKey: GMYGREYAJXZCDV-VXDHFRBISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain cerebellum membrane
Measurement: Ki = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 460.53, ALogP 2.54, HBA 6, HBD 1, PSA 71.47, QED 0.74
Compound (SMILES): CC(C)CN1CC[C@@]23c4c5ccc(O)c4OCO[C@]46CC[C@@]2(O[C@H](C(=O)N4Cc2ccccc2)[C@H]63)[C@H]1C5
InChIKey: UPAZZKNYLSZQFB-HJGLZJKISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain cerebellum membrane
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 502.61, ALogP 3.57, HBA 6, HBD 1, PSA 71.47, QED 0.69
Compound (SMILES): C=CCN1CC[C@@]23c4c5ccc(O)c4OCO[C@]46CC[C@@]2(O[C@H](C(=O)N4Cc2ccccc2)[C@H]63)[C@H]1C5
InChIKey: CPQZLWPWUDCRPX-HRPGWMCCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain cerebellum membrane
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 486.57, ALogP 3.1, HBA 6, HBD 1, PSA 71.47, QED 0.67
Compound (SMILES): O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CCc3ccccc3)[C@@H]4C7)[C@H]25)N1Cc1ccccc1
InChIKey: BOWOPEVIHUYMAZ-KRGIVBCISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain cerebellum membrane
Measurement: Ki = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 550.66, ALogP 4.16, HBA 6, HBD 1, PSA 71.47, QED 0.51
Compound (SMILES): O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CC3CC3)[C@@H]4C7)[C@H]25)N1c1ccccc1
InChIKey: MWNDHOWKMXFYLQ-HRPGWMCCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain cerebellum membrane
Measurement: Ki = 0.534 nM (pChEMBL 9.270000457763672)
Descriptors: MW 486.57, ALogP 3.33, HBA 6, HBD 1, PSA 71.47, QED 0.72
Compound (SMILES): O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CC3CC3)[C@@H]4C7)[C@H]25)N1CCc1ccccc1
InChIKey: ASWPFFLMSHOYIM-NLIGWKNISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain cerebellum membrane
Measurement: Ki = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 514.62, ALogP 3.37, HBA 6, HBD 1, PSA 71.47, QED 0.66
Compound (SMILES): N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4ccccc34)cn2)c1
InChIKey: QOSKBOUKENYWAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 342.36, ALogP 2.93, HBA 5, HBD 2, PSA 99.39, QED 0.6
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCOc3ccccc3)CC2)cc1
InChIKey: CJXHLCBUPVLQCG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 340.42, ALogP 2.53, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)cc1
InChIKey: VEVXEIFEZQIXSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.87, ALogP 3.19, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: BPTCJGVNSUEYAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at EBI2 receptor in human U937 cells assessed as inhibition of 7-alpha,25-OHC-induced cell migration after 3 hrs by flow cytometric analysis
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 388.47, ALogP 3.13, HBA 3, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): O=C(COc1ccc(Br)cc1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: VBUQDQIXFCMDEH-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.3, ALogP 2.74, HBA 3, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1C
InChIKey: OZFSNYWIRVFTSZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 4341 nM (pChEMBL 5.360000133514404)
Descriptors: MW 366.46, ALogP 2.6, HBA 3, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: WEMKDXBKPLKJDT-DHZHZOJOSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 413.32, ALogP 3.38, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1
InChIKey: RDBPWRPWFJWWTN-VAWYXSNFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 348.45, ALogP 2.92, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1
InChIKey: ATIPICKETVGRGE-FMIVXFBMSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 364.45, ALogP 2.62, HBA 3, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: WDZLLVLOVVTTEO-VQHVLOKHSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 403.31, ALogP 3.92, HBA 2, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1F
InChIKey: NGIXJVXQSKKFLC-MDZDMXLPSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 366.44, ALogP 3.06, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3cccc(C)c3)CC2)cc1
InChIKey: UTJGAMJRQCMZJM-DHZHZOJOSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 364.44, ALogP 3, HBA 3, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: IJDOLSDVADCVOO-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 418.42, ALogP 3.71, HBA 3, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1
InChIKey: SFGNFJHYZWZCMR-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 429.31, ALogP 3.46, HBA 3, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: ZOFQKWPYOSTVOH-KPKJPENVSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 364.44, ALogP 3, HBA 3, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: VDNZNRMNHMVISM-LFYBBSHMSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 380.44, ALogP 2.7, HBA 4, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)cc1
InChIKey: YMKFNTFRSBDTKS-AWNIVKPZSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.49, ALogP 2.76, HBA 4, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): COC(=O)c1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(OC)cc3)CC2)cc1
InChIKey: GAFKEGIATDNNBZ-LFYBBSHMSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.45, ALogP 2.48, HBA 5, HBD 0, PSA 76.15, QED 0.56
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc4c(c3)CCO4)CC2)cc1
InChIKey: KORXTZSQLAAUIS-RUDMXATFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 392.46, ALogP 2.63, HBA 4, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(Cl)c(C)c3)CC2)cc1
InChIKey: SUFWNATZTNAVJS-BJMVGYQFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 398.89, ALogP 3.65, HBA 3, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cc1
InChIKey: ICVHOHKWQRXBSS-YRNVUSSQSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 378.47, ALogP 3.31, HBA 3, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: XSDYJMGJOUKTIG-FPYGCLRLSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 396.87, ALogP 3.27, HBA 3, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: MNPPWOAWYZGUBL-FPYGCLRLSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.33, ALogP 3.38, HBA 3, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIKey: OFHXXBRBGWUOHR-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 429.31, ALogP 3.46, HBA 3, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): CC(=O)Oc1cc2ccc(=O)oc2cc1OC(C)=O
InChIKey: JPHZGTWMPATBDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 116.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 262.22, ALogP 1.64, HBA 6, HBD 0, PSA 82.81, QED 0.46
Compound (SMILES): O=C(Oc1cc2ccc(=O)oc2cc1OC(=O)c1ccccc1)c1ccccc1
InChIKey: QBDISGMDJVZAKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 386.36, ALogP 4.23, HBA 6, HBD 0, PSA 82.81, QED 0.3
Compound (SMILES): CNc1oc(-c2cccc(Cl)c2Cl)nc1C#N
InChIKey: DGGBONAICBOTBD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of N-terminal His6-tagged human platelet 12-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.1, ALogP 3.56, HBA 4, HBD 1, PSA 61.85, QED 0.9
Compound (SMILES): CNc1oc(-c2ccc(Cl)c(Cl)c2)nc1C#N
InChIKey: MTKMTALYHIOLPG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of N-terminal His6-tagged human platelet 12-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.1, ALogP 3.56, HBA 4, HBD 1, PSA 61.85, QED 0.9
Compound (SMILES): CNc1sc(-c2cccc3ccccc23)nc1C#N
InChIKey: NKRUURKJNKWXSA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of N-terminal His6-tagged human platelet 12-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 265.34, ALogP 3.88, HBA 4, HBD 1, PSA 48.71, QED 0.76
Compound (SMILES): N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cn2)c1
InChIKey: LBYBJJIMARLHMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 408.43, ALogP 3.32, HBA 6, HBD 3, PSA 128.07, QED 0.41
Compound (SMILES): CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1
InChIKey: NCXHAHGMYXETMO-QHCPKHFHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 454.54, ALogP 3.94, HBA 6, HBD 3, PSA 107.52, QED 0.33