lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ncc(I)o1)[C@H]1COc2cc(Oc3ccccc3)ccc2C1
InChIKey: YDCZMFFBXORDCN-CYBMUJFWSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.23, ALogP 4.51, HBA 5, HBD 0, PSA 61.56, QED 0.44
Compound (SMILES): O=C(c1ncc(I)o1)[C@@H]1COc2cc(Oc3ccccc3)ccc2C1
InChIKey: YDCZMFFBXORDCN-ZDUSSCGKSA-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 447.23, ALogP 4.51, HBA 5, HBD 0, PSA 61.56, QED 0.44
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)C1COc2cc(OCc3ccccc3)ccc2C1
InChIKey: LKKWQRMAYIEENV-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 412.45, ALogP 4.75, HBA 6, HBD 0, PSA 74.45, QED 0.43
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](NC(=O)OC(C)(C)C)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCN(C)CCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: ZOQNSCVKMANWQU-QNMOPZCPSA-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: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 809.53, ALogP 9.67, HBA 9, HBD 2, PSA 119.09, QED 0.12
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(C)C)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: NPYZUKJMQLKLPQ-XLOJCVSZSA-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: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 709.42, ALogP 7.98, HBA 8, HBD 2, PSA 92.79, 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(C)C)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: GPARYIPFQNWUPT-CKMIRUCBSA-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: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 723.44, ALogP 8.37, HBA 8, HBD 2, PSA 92.79, QED 0.16
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: IC50 = 810 nM (pChEMBL 6.090000152587891)
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: IC50 = 1040 nM (pChEMBL 5.980000019073486)
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](N)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCN(C)CCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: XWFUAKNPXKWJHP-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: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 695.39, ALogP 7.72, HBA 8, HBD 2, PSA 106.78, QED 0.23
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)CCCN(C)CCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: AUMQGCSUFYVGMN-XLOJCVSZSA-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: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 709.42, ALogP 8.11, HBA 8, HBD 2, PSA 106.78, 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(C)C)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCN(C)CCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: WYCQDZCIKVJJEI-CKMIRUCBSA-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: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 723.44, ALogP 8.32, HBA 8, HBD 1, PSA 84, QED 0.22
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(C)C)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCN(C)CCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: BLFQGKHYQPSEPT-OKYQISJISA-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: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 737.47, ALogP 8.71, HBA 8, HBD 1, PSA 84, QED 0.16
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)CCCN(CCC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@H](OC(C)=O)C[C@@H]6C[C@H](N)CC[C@]6(C)[C@H]5C[C@H](OC(C)=O)[C@]34C)CCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: FGCKOFKEASMZJE-HNOQNQAVSA-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: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1141.03
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)CCCN(CCCNc3ccnc4cc(Cl)ccc34)CCC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@H](OC(C)=O)C[C@@H]6C[C@H](N)CC[C@]6(C)[C@H]5C[C@H](OC(C)=O)[C@]34C)[C@@]12C
InChIKey: LVJIFUYBDXSLLO-QXXFKIRTSA-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: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1155.06
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC(NCCNc4ccnc5cc(Cl)ccc45)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: BSOANRIFOPZZPI-UKKSUYGISA-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 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 886.02, ALogP 10.32, HBA 10, HBD 4, PSA 126.5, QED 0.06
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC(NCCCNc4ccnc5cc(Cl)ccc45)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: IRURAUBJFXKZDD-YQOPDAEUSA-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 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 914.08, ALogP 11.1, HBA 10, HBD 4, PSA 126.5, QED 0.06
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@@H](NCCCCNc4ccnc5cc(Cl)ccc45)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: TYNFBKGKXVSIJT-ADSOMICXSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 942.13, ALogP 11.88, HBA 10, HBD 4, PSA 126.5, QED 0.05
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-JRWHHADESA-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 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 998.24, ALogP 13.44, HBA 10, HBD 4, PSA 126.5, QED 0.04
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 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 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 998.24, ALogP 13.44, HBA 10, HBD 4, PSA 126.5, QED 0.04
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)CCCNCCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: QLXWQSQOJVRUPG-XXYJPXNCSA-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 970.18, ALogP 12.66, HBA 10, HBD 4, PSA 126.5, QED 0.04
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)CCCNCCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: QLXWQSQOJVRUPG-CTWZJNQCSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 970.18, ALogP 12.66, 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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of rat seminal vesicle COX-1 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 = 30800 nM (pChEMBL 4.510000228881836)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of rat seminal vesicle COX-1 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 = 35800 nM (pChEMBL 4.449999809265137)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of rat seminal vesicle COX-1 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 = 49700 nM (pChEMBL 4.300000190734863)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of rat seminal vesicle COX-1 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 = 38100 nM (pChEMBL 4.420000076293945)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of rat seminal vesicle COX-1 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 = 42500 nM (pChEMBL 4.369999885559082)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of rat seminal vesicle COX-1 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 = 29800 nM (pChEMBL 4.53000020980835)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of rat seminal vesicle COX-1 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 = 26200 nM (pChEMBL 4.579999923706055)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of rat seminal vesicle COX-1 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 = 27900 nM (pChEMBL 4.550000190734863)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of rat seminal vesicle COX-1 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 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 346.38, ALogP 5.86, HBA 4, HBD 0, PSA 48.67, QED 0.43
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1ccccc1
InChIKey: BSJNZXBABNBDHN-TZIWHRDSSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 (unknown origin) by luciferase refolding assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 410.38, ALogP 3.12, HBA 8, HBD 5, PSA 136.68, QED 0.33
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1ccc(F)cc1
InChIKey: QZMSQPPAFZMQIA-TZIWHRDSSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 (unknown origin) by luciferase refolding assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 428.37, ALogP 3.26, HBA 8, HBD 5, PSA 136.68, QED 0.32
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1ccc(F)c(F)c1
InChIKey: VVFQGNLQBZNXHZ-TZIWHRDSSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 (unknown origin) by luciferase refolding assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 446.36, ALogP 3.39, HBA 8, HBD 5, PSA 136.68, QED 0.31
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1ccncc1
InChIKey: BSEJTORXYUEHQG-UYAOXDASSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 (unknown origin) by luciferase refolding assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 411.37, ALogP 2.51, HBA 9, HBD 5, PSA 149.57, QED 0.32
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)C1CCCCC1
InChIKey: ZWQACWZBCXXZLQ-TZIWHRDSSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 (unknown origin) by luciferase refolding assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 416.43, ALogP 3.38, HBA 8, HBD 5, PSA 136.68, QED 0.38
Compound (SMILES): O=C(N[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1ccccc1
InChIKey: NPFCEWYKXFGHLY-QVKFZJNVSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 (unknown origin) by luciferase refolding assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 409.39, ALogP 2.69, HBA 7, HBD 6, PSA 139.48, QED 0.37
Compound (SMILES): O=S(=O)(N[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1ccccc1
InChIKey: XGYARYRGOAOLBE-QVKFZJNVSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 (unknown origin) by luciferase refolding assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 445.45, ALogP 2.24, HBA 8, HBD 6, PSA 156.55, QED 0.33
Compound (SMILES): O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)C1CCCCC1
InChIKey: UPUMQRFCXLMFNH-LEWJYISDSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 (unknown origin) by luciferase refolding assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 400.43, ALogP 3.68, HBA 7, HBD 4, PSA 116.45, QED 0.46
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)[C@H]1CC[C@@H](F)CC1
InChIKey: HEUZFWKOIMVRPK-USKJCTHSSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 (unknown origin) by luciferase refolding assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 418.42, ALogP 3.63, HBA 7, HBD 4, PSA 116.45, QED 0.44
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)[C@H]1CC[C@H](F)CC1
InChIKey: HEUZFWKOIMVRPK-AWTKFZDXSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 (unknown origin) by luciferase refolding assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 418.42, ALogP 3.63, HBA 7, HBD 4, PSA 116.45, QED 0.44
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)C1CCCCC1
InChIKey: UPUMQRFCXLMFNH-NHCUHLMSSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 (unknown origin) by luciferase refolding assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 400.43, ALogP 3.68, HBA 7, HBD 4, PSA 116.45, QED 0.46
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccccc1)c1ccccc1
InChIKey: AEHSIUQHVJBXBC-NHCUHLMSSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 (unknown origin) by luciferase refolding assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 362.38, ALogP 4, HBA 5, HBD 2, PSA 75.99, QED 0.69
Compound (SMILES): O=C1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: MWKQIJJXRDAVAB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 330.47, ALogP 3.11, HBA 4, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1CN1CCC2(CC1)OCCO2
InChIKey: ZGAZKQWQIOPMTC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 374.53, ALogP 3.28, HBA 5, HBD 0, PSA 34.17, QED 0.68
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]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 0.2291 nM (pChEMBL 9.640000343322754)
Descriptors: MW 388.55, ALogP 3.72, HBA 5, HBD 0, PSA 42.01, QED 0.48
Compound (SMILES): Cc1nnc(C2CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC2)o1
InChIKey: ZUBVQPGSFOUVQK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 0.4786 nM (pChEMBL 9.319999694824219)
Descriptors: MW 398.55, ALogP 4.01, HBA 6, HBD 0, PSA 54.63, QED 0.63
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]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 360.5, ALogP 3.24, HBA 4, HBD 1, PSA 53.01, QED 0.72
Compound (SMILES): C#CCNC(=O)C1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: TTYRABWZJISKTL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 397.56, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): CCNC(=O)C1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: CIASMOBYUNYQDS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 387.57, ALogP 3.29, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: KJAFRZVDDMDHTQ-GOTSBHOMSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 476.58, ALogP 3.64, HBA 5, HBD 2, PSA 125.52, QED 0.63
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2cccc(F)c2)cc1
InChIKey: SQJUTVRHANSWMW-PMACEKPBSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.46, ALogP 2.48, HBA 5, HBD 2, PSA 125.52, QED 0.69
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2ccc(F)cc2)cc1
InChIKey: BOZGBKOZSZEEIW-PMACEKPBSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.46, ALogP 2.48, HBA 5, HBD 2, PSA 125.52, QED 0.69
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2cc(F)cc(F)c2)cc1
InChIKey: IGRMIURYVOXHOC-PMACEKPBSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 456.45, ALogP 2.62, HBA 5, HBD 2, PSA 125.52, QED 0.66
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2cccc(F)c2F)cc1
InChIKey: RFGGWSDRPLOTIY-LPHOPBHVSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 456.45, ALogP 2.62, HBA 5, HBD 2, PSA 125.52, QED 0.66
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2ccc(F)c(F)c2)cc1
InChIKey: UPEPSOOXTIZXAO-PXNSSMCTSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 456.45, ALogP 2.62, HBA 5, HBD 2, PSA 125.52, QED 0.66
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2ccc(F)cc2F)cc1
InChIKey: MFDISGUYRRCWCF-PXNSSMCTSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 456.45, ALogP 2.62, HBA 5, HBD 2, PSA 125.52, QED 0.66
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2cccc(Cl)c2)cc1
InChIKey: ZRCJGXVJUOHQEQ-PMACEKPBSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.91, ALogP 2.99, HBA 5, HBD 2, PSA 125.52, QED 0.66
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: URVHMNONXKIWEU-PMACEKPBSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 454.91, ALogP 2.99, HBA 5, HBD 2, PSA 125.52, QED 0.66
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2ccccc2C(F)(F)F)cc1
InChIKey: FUNGJCDWPFZTHC-PXNSSMCTSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 488.47, ALogP 3.36, HBA 5, HBD 2, PSA 125.52, QED 0.62
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIKey: JIMYXDBXJITLOW-PMACEKPBSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 488.47, ALogP 3.36, HBA 5, HBD 2, PSA 125.52, QED 0.62
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: RCJYPPWWKONTPB-PMACEKPBSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 488.47, ALogP 3.36, HBA 5, HBD 2, PSA 125.52, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: SOCJPFJOQMUFLA-FPOVZHCZSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 450.5, ALogP 2.35, HBA 6, HBD 2, PSA 134.75, QED 0.63
Compound (SMILES): COc1cccc(-c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)c1
InChIKey: JTNSFRGUVKDSGF-FPOVZHCZSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 450.5, ALogP 2.35, HBA 6, HBD 2, PSA 134.75, QED 0.63
Compound (SMILES): CCOc1cccc(-c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)c1
InChIKey: BZVXYJWEOARYIS-UNMCSNQZSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 464.52, ALogP 2.74, HBA 6, HBD 2, PSA 134.75, QED 0.59
Compound (SMILES): CC(C)Oc1cccc(-c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)c1
InChIKey: IKHAARYUFBFMMB-GMAHTHKFSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 478.55, ALogP 3.13, HBA 6, HBD 2, PSA 134.75, QED 0.57
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2cncc(Cl)c2)cc1
InChIKey: IBEJDEOJHYLLJD-OALUTQOASA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 455.9, ALogP 2.39, HBA 6, HBD 2, PSA 138.41, QED 0.66
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2ccc(Cl)nc2)cc1
InChIKey: AERFRRMQIARUOD-ROUUACIJSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 455.9, ALogP 2.39, HBA 6, HBD 2, PSA 138.41, QED 0.61
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: YSQWOLKUVWIQCH-KBPBESRZSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 344.37, ALogP 0.67, HBA 5, HBD 2, PSA 125.52, QED 0.78
Compound (SMILES): COc1cc2ccc(C(O)(c3cc[nH]n3)C(C)C)cc2cc1OC
InChIKey: OPPFLHFMEGQSGN-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 = 1600 nM (pChEMBL 5.800000190734863)
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: 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 = 430 nM (pChEMBL 6.369999885559082)
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: 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 = 180 nM (pChEMBL 6.75)
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: 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 = 7100 nM (pChEMBL 5.150000095367432)
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: 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 = 290 nM (pChEMBL 6.539999961853027)
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: 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 = 86 nM (pChEMBL 7.070000171661377)
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: 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 = 4200 nM (pChEMBL 5.380000114440918)
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: 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 = 60 nM (pChEMBL 7.21999979019165)
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: 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 = 440 nM (pChEMBL 6.360000133514404)
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 hydroxylase activity by HPLC/MS/MS method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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: 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 = 23000 nM (pChEMBL 4.639999866485596)
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: 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 = 25000 nM (pChEMBL 4.599999904632568)
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 Assay: In the design of clinically safe and effective metalloenzyme inhibitors, use of the most appropriate metal-binding group for the particular target and clinical indication is critical. If a weakly binding metal-binding group is utilized, potency may be suboptimal. On the other hand, if a very tightly binding metal-binding group is utilized, selectivity for the target enzyme versus related metalloenzymes may be suboptimal. The lack of optimal selectivity can be a cause for clinical toxicity due to unintended inhibition of these off-target metalloenzymes. One example of such clinical toxicity is the unintended inhibition of human drug metabolizing enzymes such as CYP2C9, CYP2C19 and CYP3A4 by the currently-available prostate anticancer agent ketoconazole. It is believed that this off-target inhibition is caused primarily by the indiscriminate binding of the currently utilized 1-imidazole to iron in the active site of CYP2C9, CYP2C19 and CYP3A4.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
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: 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 = 14000 nM (pChEMBL 4.849999904632568)
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 lyase activity using 17alpha-hydroxypregnenolone as substrate by HPLC/MS/MS method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
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: 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 = 81000 nM (pChEMBL 4.090000152587891)
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: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
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: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 996 nM (pChEMBL 6)
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: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
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: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
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: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
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: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
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: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
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: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
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: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 49.1 nM (pChEMBL 7.309999942779541)
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: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
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: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
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: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 76.9 nM (pChEMBL 7.110000133514404)
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: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
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: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
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: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 130.3 nM (pChEMBL 6.880000114440918)
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: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 199.4 nM (pChEMBL 6.699999809265137)
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: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 159.7 nM (pChEMBL 6.800000190734863)
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: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 576.68, ALogP 4.2, HBA 8, HBD 1, PSA 111.99, QED 0.32