lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: DIOCXRBFLNWCKW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 467.44, ALogP 5.14, HBA 2, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): O=C(Nc1cccc(OCC(F)(F)F)c1)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: PPQDSAGNDCPAIM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 497.46, ALogP 5.07, HBA 3, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: YPCLJLWBBYQUJU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 501.88, ALogP 5.8, HBA 2, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: MAVSTVPJZUJWHG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 468.33, ALogP 5.43, HBA 2, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)N2CCC3(CCN(C(=O)c4c(F)cccc4F)CC3)C2)ccc1Cl
InChIKey: QTCKCQQKKOTXBJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 447.91, ALogP 5.09, HBA 2, HBD 1, PSA 52.65, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: NGOKAMMBGDZCLJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 1112 nM (pChEMBL 5.949999809265137)
Descriptors: MW 468.33, ALogP 5.43, HBA 2, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3ccccc3F)CC2)C1
InChIKey: XEBPYVYDFYNHAK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 465.45, ALogP 4.88, HBA 3, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cc(O)ccc3F)CC2)C1
InChIKey: BNNOXUHHLZHEKE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 481.45, ALogP 4.59, HBA 4, HBD 2, PSA 82.11, QED 0.63
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3ccccc3Cl)CC2)C1
InChIKey: AUIPYQUAOVXXPQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 481.9, ALogP 5.4, HBA 3, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cccc4ncccc34)CC2)C1
InChIKey: XKWYEBRENWAKQW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 498.51, ALogP 5.29, HBA 4, HBD 1, PSA 74.77, QED 0.53
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cccc4[nH]cnc34)CC2)C1
InChIKey: DEGVDZROHGNGIT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 487.48, ALogP 4.62, HBA 4, HBD 2, PSA 90.56, QED 0.56
Compound (SMILES): Cc1cnc(C(=O)N2CCC3(CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)C3)CC2)cn1
InChIKey: RSLYDLGWAOOXOL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 463.46, ALogP 3.84, HBA 5, HBD 1, PSA 87.66, QED 0.75
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)C3)CC2)no1
InChIKey: SSGWHCIZUQKWRQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 452.43, ALogP 4.04, HBA 5, HBD 1, PSA 87.91, QED 0.76
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cnoc3C3CC3)CC2)C1
InChIKey: ZKOGFOSBZNGZPA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 67.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 478.47, ALogP 4.61, HBA 5, HBD 1, PSA 87.91, QED 0.69
Compound (SMILES): Cc1occc1C(=O)N1CCC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)CC1
InChIKey: LIKJUZNZLOUWIQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 451.45, ALogP 4.65, HBA 4, HBD 1, PSA 75.02, QED 0.74
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3ccco3)CC2)C1
InChIKey: IZBDMFFHSQLDDQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 437.42, ALogP 4.34, HBA 4, HBD 1, PSA 75.02, QED 0.78
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)C3CCOC3)CC2)C1
InChIKey: LPUPTEXTLYVCLC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 441.45, ALogP 3.47, HBA 4, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)C3CCOCC3)CC2)C1
InChIKey: QUQUGNOHPPAVRL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 455.48, ALogP 3.86, HBA 4, HBD 1, PSA 71.11, QED 0.75
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)C3CCCCC3)CC2)C1
InChIKey: KYPNCYURWUZPAV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 453.51, ALogP 5.01, HBA 3, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)C3CCC(O)CC3)CC2)C1
InChIKey: CSXYJKLZTLIWLY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 469.5, ALogP 3.98, HBA 4, HBD 2, PSA 82.11, QED 0.7
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)C3(C(F)(F)F)CC3)CC2)C1
InChIKey: MGJLUYLLQBNPGM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 479.42, ALogP 4.77, HBA 3, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)C3CC3(F)F)CC2)C1
InChIKey: AERCRGJRLDFMTN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 447.4, ALogP 4.09, HBA 3, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): CC1CC1C(=O)N1CCC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)CC1
InChIKey: PNHSOZBQFDQOOQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 425.45, ALogP 4.09, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): O=C(CC1CC1)N1CCC2(CC1)CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C2
InChIKey: YHBYZPDUIDSJKL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 425.45, ALogP 4.23, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)N1CCC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)CC1
InChIKey: NYRLKWGAKARKIZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 427.47, ALogP 4.48, HBA 3, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CCC(CC)C(=O)N1CCC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)CC1
InChIKey: AZHHQCIHKGARBT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 441.49, ALogP 4.87, HBA 3, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): CCCCC(=O)N1CCC2(CC1)CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C2
InChIKey: MISZTPRYLXZBCN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 427.47, ALogP 4.62, HBA 3, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): O=C(CCc1cccc(O)c1)N1CCC2(CC1)CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C2
InChIKey: QHHSOTCAOZUTOG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl]carbonate after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 491.51, ALogP 4.77, HBA 4, HBD 2, PSA 82.11, QED 0.63
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(co2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: OOTLBIRBZZTHQA-SZPBEECKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using MAZ1600 and MAZ1675 as substrate assessed as fluorogenic release of 7-amino-4-methylcoumarin from substrate by optimized homogenous assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 606.81, ALogP 4.57, HBA 10, HBD 2, PSA 139.96, QED 0.21
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2coc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: IPARVOCXYHGAKB-BNVDZZMOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using MAZ1600 and MAZ1675 as substrate assessed as fluorogenic release of 7-amino-4-methylcoumarin from substrate by optimized homogenous assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 480.61, ALogP 1.88, HBA 9, HBD 3, PSA 122.89, QED 0.34
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2coc(n2)CNC(=O)C[C@@H](/C=C/CCSSCC/C=C/[C@@H]2CC(=O)NCc3nc(co3)C3=N[C@@](C)(CS3)C(=O)N[C@@H](C(C)C)C(=O)O2)OC1=O
InChIKey: QCQWCUMFGJQXIM-UOLLFOIHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using MAZ1600 and MAZ1675 as substrate assessed as fluorogenic release of 7-amino-4-methylcoumarin from substrate by optimized homogenous assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 959.21, ALogP 4.29, HBA 18, HBD 4, PSA 245.78, QED 0.11
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)OC[C@H](C)C(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: UECLGFUOBJOZRT-PIOAYZOASA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR ligand binding domain (unknown origin) by reporter gene assay
Measurement: EC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 432.65, ALogP 4.94, HBA 4, HBD 3, PSA 69.92, QED 0.52
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5Cc5ccccc54)CC3)CC2)ccn1
InChIKey: AUKNZSATOILHNI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 513.66, ALogP 4.57, HBA 5, HBD 1, PSA 65.7, QED 0.55
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4c5ccccc5Sc5ccccc54)CC3)CC2)ccn1
InChIKey: CSHNEQFLMBVIPC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 517.67, ALogP 5.26, HBA 6, HBD 1, PSA 65.7, QED 0.51
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4c5ccccc5Sc5ccc(C(F)(F)F)cc54)CC3)CC2)ccn1
InChIKey: PWJAOGFKLATTAX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor after 30 mins by scintillation counting analysis
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 585.67, ALogP 6.28, HBA 6, HBD 1, PSA 65.7, QED 0.36
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4c5ccccc5Sc5cccnc54)CC3)CC2)ccn1
InChIKey: PFMVLMOJJHQYJP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor after 30 mins by scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 518.66, ALogP 4.66, HBA 7, HBD 1, PSA 78.59, QED 0.54
Compound (SMILES): Cc1nnc2n1-c1sccc1CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2
InChIKey: UADYGGCZODNWRD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.67, ALogP 2.93, HBA 9, HBD 1, PSA 96.41, QED 0.56
Compound (SMILES): Cc1nnc2n1-c1sccc1C(=O)N(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2
InChIKey: CTGSDVZVJSPCBE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 538.65, ALogP 2.57, HBA 9, HBD 1, PSA 113.48, QED 0.54
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCc5ccccc5CC4)CC3)CC2)ccn1
InChIKey: ROIWDPBJIDVJNS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.62, ALogP 3.06, HBA 5, HBD 1, PSA 65.7, QED 0.75
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCCc5ccccc5C4)CC3)CC2)ccn1
InChIKey: WXNHTAGZWUGZCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.62, ALogP 3.41, HBA 5, HBD 1, PSA 65.7, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CCC2
InChIKey: PTPOPPWALKSUMU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.64, ALogP 3.42, HBA 6, HBD 1, PSA 74.93, QED 0.69
Compound (SMILES): COc1ccc2c(c1)CCCN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2
InChIKey: BMWUIIPULBWCPO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.64, ALogP 3.42, HBA 6, HBD 1, PSA 74.93, QED 0.69
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCNc5ccccc5C4)CC3)CC2)ccn1
InChIKey: NVORSIAIADQRIC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.61, ALogP 2.89, HBA 6, HBD 2, PSA 77.73, QED 0.72
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)CC2)ccn1
InChIKey: STNAHDQLZLCSLS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.59, ALogP 3.02, HBA 5, HBD 1, PSA 65.7, QED 0.77
Compound (SMILES): N#Cc1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CC2
InChIKey: WAEWFNQGFKVNEU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.6, ALogP 2.89, HBA 6, HBD 1, PSA 89.49, QED 0.73
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5C4)CC3)CC2)ccn1
InChIKey: BYPZYWWDUSSBJF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.56, ALogP 2.97, HBA 5, HBD 1, PSA 65.7, QED 0.8
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccc(F)cc5C4)CC3)CC2)ccn1
InChIKey: MLBBOYBRPZGZGW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.55, ALogP 3.11, HBA 5, HBD 1, PSA 65.7, QED 0.77
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5cccnc5C4)CC3)CC2)ccn1
InChIKey: UCIYVMWYWYHGNV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor after 30 mins by scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.55, ALogP 2.37, HBA 6, HBD 1, PSA 78.59, QED 0.79
Compound (SMILES): Cn1c2c(c3ccccc31)CCN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CC2
InChIKey: VBAGFAWQNDYXGA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.68, ALogP 3.55, HBA 6, HBD 1, PSA 70.63, QED 0.57
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5-c5ccccc5C4)CC3)CC2)ccn1
InChIKey: NEPGOHXZJPYLLQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.66, ALogP 4.64, HBA 5, HBD 1, PSA 65.7, QED 0.55
Compound (SMILES): O=c1ccoc2cc(OCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc(O)c12
InChIKey: CCSIEQWILAQNOJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 542.68, ALogP 4.81, HBA 8, HBD 2, PSA 91.07, QED 0.28
Compound (SMILES): COc1cc(OCCCN2CCN(CCCNc3c4c(nc5ccccc35)CCCC4)CC2)cc2occc(=O)c12
InChIKey: TZWXGPOBAFCOHW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 556.71, ALogP 5.12, HBA 8, HBD 1, PSA 80.07, QED 0.26
Compound (SMILES): O=c1ccoc2cc(OCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: PQVCLIWXIHZOHO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 526.68, ALogP 5.11, HBA 7, HBD 1, PSA 70.84, QED 0.29
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: OXTPOGAMUKLJIJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 574.73, ALogP 6, HBA 7, HBD 1, PSA 70.84, QED 0.23
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: PDCBHYYTMYMYBE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 588.75, ALogP 6.39, HBA 7, HBD 1, PSA 70.84, QED 0.19
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: PGHRDQIVQWNEGD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 602.78, ALogP 6.78, HBA 7, HBD 1, PSA 70.84, QED 0.17
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: NYSKQVVKHYVKTB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 616.81, ALogP 7.17, HBA 7, HBD 1, PSA 70.84, QED 0.15
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: JBVVLTRVHVGZEU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 630.83, ALogP 7.56, HBA 7, HBD 1, PSA 70.84, QED 0.13
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: MDVLYACOLMKYAL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 588.75, ALogP 6.39, HBA 7, HBD 1, PSA 70.84, QED 0.19
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: DAQOTHBGIZARGM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 602.78, ALogP 6.78, HBA 7, HBD 1, PSA 70.84, QED 0.17
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: NHRHUIFWROFHGI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 616.81, ALogP 7.17, HBA 7, HBD 1, PSA 70.84, QED 0.15
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: DDOHQRNJXWAFAL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 630.83, ALogP 7.56, HBA 7, HBD 1, PSA 70.84, QED 0.13
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: LESFBJPJZADQHL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 644.86, ALogP 7.95, HBA 7, HBD 1, PSA 70.84, QED 0.12
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc(O)c12
InChIKey: VBAJECZQEAYMJO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 618.78, ALogP 6.48, HBA 8, HBD 2, PSA 91.07, QED 0.16
Compound (SMILES): COc1cc(OCCCN2CCN(CCCNc3c4c(nc5ccccc35)CCCC4)CC2)cc2oc(-c3ccccc3)cc(=O)c12
InChIKey: JBXYRSPJNIZSAT-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 632.8, ALogP 6.78, HBA 8, HBD 1, PSA 80.07, QED 0.15
Compound (SMILES): Cc1ccc(-c2cc(=O)c3ccc(OCCCN4CCN(CCCNc5c6c(nc7ccccc57)CCCC6)CC4)cc3o2)cc1
InChIKey: RQWXJZZQVBAPHB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylcholinesterase iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 616.81, ALogP 7.08, HBA 7, HBD 1, PSA 70.84, QED 0.16
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCCN4CCN(CCCNc5c6c(nc7ccccc57)CCCC6)CC4)cc3o2)cc1
InChIKey: FYFPJPCNMIMCSI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylcholinesterase iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 632.8, ALogP 6.78, HBA 8, HBD 1, PSA 80.07, QED 0.15
Compound (SMILES): Nc1ccc(-c2cc(=O)c3ccc(OCCCN4CCN(CCCNc5c6c(nc7ccccc57)CCCC6)CC4)cc3o2)cc1
InChIKey: SLPHCZJNVLGGEM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylcholinesterase iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 617.79, ALogP 6.36, HBA 8, HBD 2, PSA 96.86, QED 0.13
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccc(OCCCN4CCN(CCCNc5c6c(nc7ccccc57)CCCC6)CC4)cc3o2)cc1
InChIKey: HZYJRKKNDYPBCG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylcholinesterase iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 645.85, ALogP 6.84, HBA 8, HBD 1, PSA 74.08, QED 0.15
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: KODPQYQIVAWQBN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylcholinesterase iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 994 nM (pChEMBL 6)
Descriptors: MW 637.22, ALogP 7.43, HBA 7, HBD 1, PSA 70.84, QED 0.15
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2cc(OCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: LPFUNCKTPHEEPF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 647.78, ALogP 6.68, HBA 9, HBD 1, PSA 113.98, QED 0.09
Compound (SMILES): CC(C)Oc1ccc(C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1NC(=O)c1ccccc1
InChIKey: KPOVAZLKELMBJH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium ion mobilization after 15 mins by microplate reader method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 473.57, ALogP 6.01, HBA 5, HBD 1, PSA 84.71, QED 0.32
Compound (SMILES): CC(C)Oc1ccc(C2CCN(Cc3ccc(N)cc3)CC2)cc1NC(=O)c1ccccc1
InChIKey: SCYCEYBZOOCJHQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium ion mobilization after 15 mins by microplate reader method
Measurement: IC50 = 66200 nM (pChEMBL 4.179999828338623)
Descriptors: MW 443.59, ALogP 5.69, HBA 4, HBD 2, PSA 67.59, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(CN2CCC(c3ccc(OC(C)C)c(NC(=O)c4ccccc4)c3)CC2)cc1
InChIKey: TZSYIHJECZFBKV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium ion mobilization after 15 mins by microplate reader method
Measurement: IC50 = 92200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 485.63, ALogP 6.06, HBA 4, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(CN2CCC(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1
InChIKey: NKIAHRJDXIIUGO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium ion mobilization after 15 mins by microplate reader method
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 501.68, ALogP 5.74, HBA 6, HBD 1, PSA 70.59, QED 0.38
Compound (SMILES): CC(C)Oc1ccc(C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1NC(=O)c1cnccn1
InChIKey: GGADRAUNTVDAND-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium ion mobilization after 15 mins by microplate reader method
Measurement: IC50 = 65700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 475.55, ALogP 4.8, HBA 7, HBD 1, PSA 110.49, QED 0.37
Compound (SMILES): CC(C)Oc1ccc(C2CCN(Cc3ccc(N)cc3)CC2)cc1NC(=O)c1cnccn1
InChIKey: CDFFPEKGYQQMHO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium ion mobilization after 15 mins by microplate reader method
Measurement: IC50 = 77800 nM (pChEMBL 4.110000133514404)
Descriptors: MW 445.57, ALogP 4.48, HBA 6, HBD 2, PSA 93.37, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(CN2CCC(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1
InChIKey: NHSHBNCIDIBXJR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium ion mobilization after 15 mins by microplate reader method
Measurement: IC50 = 88100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 487.6, ALogP 4.85, HBA 6, HBD 2, PSA 96.45, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(CN2CCC(c3ccc(OC)c(NC(=O)c4ccccc4)c3)CC2)cc1
InChIKey: MPMKMFGIGDPBBS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium ion mobilization after 15 mins by microplate reader method
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 471.65, ALogP 6.17, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): COc1ccc(C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1NC(=O)c1ccccc1
InChIKey: YWZBKJRTJCXYQT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium ion mobilization after 15 mins by microplate reader method
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 445.52, ALogP 5.24, HBA 5, HBD 1, PSA 84.71, QED 0.4
Compound (SMILES): COc1ccc(C2CCN(Cc3ccc(N)cc3)CC2)cc1NC(=O)c1ccccc1
InChIKey: PKMRXANSPAEPRV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium ion mobilization after 15 mins by microplate reader method
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 415.54, ALogP 4.91, HBA 4, HBD 2, PSA 67.59, QED 0.56
Compound (SMILES): COc1ccc(C2CCN(Cc3ccc(NC(C)=O)cc3)CC2)cc1NC(=O)c1ccccc1
InChIKey: KQUVWNOILRBMSY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium ion mobilization after 15 mins by microplate reader method
Measurement: IC50 = 70800 nM (pChEMBL 4.150000095367432)
Descriptors: MW 457.57, ALogP 5.29, HBA 4, HBD 2, PSA 70.67, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)cc1
InChIKey: CGQHLWDWBCMNQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin) after 30 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 393.41, ALogP 2.37, HBA 8, HBD 3, PSA 151.11, QED 0.33
Compound (SMILES): CN(c1cccc(-c2cccc(O)c2)c1)S(=O)(=O)c1cccc(O)c1
InChIKey: CJDUVKSVPAJUGB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 cytosolic fraction using unlabeled, [2,4,6,7-3H]-estrone as substrate after 20 mins by HPLC analysis in presence of NADH
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 355.42, ALogP 3.59, HBA 4, HBD 2, PSA 77.84, QED 0.75
Compound (SMILES): CN(c1cccc(-c2cccc(O)c2)c1)S(=O)(=O)c1ccc(F)c(O)c1
InChIKey: IHWGKAPGEIXWAJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 cytosolic fraction using unlabeled, [2,4,6,7-3H]-estrone as substrate after 20 mins by HPLC analysis in presence of NADH
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 373.41, ALogP 3.73, HBA 4, HBD 2, PSA 77.84, QED 0.73
Compound (SMILES): CN(c1cccc(O)c1)S(=O)(=O)c1ccc(-c2cccc(O)c2)cc1
InChIKey: RQRVWLDFSXDEPX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 cytosolic fraction using unlabeled, [2,4,6,7-3H]-estrone as substrate after 20 mins by HPLC analysis in presence of NADH
Measurement: IC50 = 2031 nM (pChEMBL 5.690000057220459)
Descriptors: MW 355.42, ALogP 3.59, HBA 4, HBD 2, PSA 77.84, QED 0.75
Compound (SMILES): CN(Cc1cccc(O)c1)S(=O)(=O)c1ccc(-c2cccc(O)c2)cc1
InChIKey: KIOHYPYDGDIUEP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 cytosolic fraction using unlabeled, [2,4,6,7-3H]-estrone as substrate after 20 mins by HPLC analysis in presence of NADH
Measurement: IC50 = 4299 nM (pChEMBL 5.369999885559082)
Descriptors: MW 369.44, ALogP 3.59, HBA 4, HBD 2, PSA 77.84, QED 0.72
Compound (SMILES): CN(c1ccc(-c2cccc(O)c2)cc1)S(=O)(=O)c1cccc(O)c1
InChIKey: XAUKOQDTIZJUFD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 cytosolic fraction using unlabeled, [2,4,6,7-3H]-estrone as substrate after 20 mins by HPLC analysis in presence of NADH
Measurement: IC50 = 3282 nM (pChEMBL 5.480000019073486)
Descriptors: MW 355.42, ALogP 3.59, HBA 4, HBD 2, PSA 77.84, QED 0.75
Compound (SMILES): CN(c1cccc(O)c1)S(=O)(=O)c1cccc(-c2cccc(O)c2)c1
InChIKey: ROQZUUAYDVZNHP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 cytosolic fraction using unlabeled, [2,4,6,7-3H]-estrone as substrate after 20 mins by HPLC analysis in presence of NADH
Measurement: IC50 = 1308 nM (pChEMBL 5.880000114440918)
Descriptors: MW 355.42, ALogP 3.59, HBA 4, HBD 2, PSA 77.84, QED 0.75
Compound (SMILES): CN1C(=O)C[C@@H](c2ccccc2F)[C@@H]1[C@@H](O)c1ccc(-c2ccccc2)cc1
InChIKey: NPQNGZGXFPODMJ-ZTCOLXNVSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 (unknown origin)
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 375.44, ALogP 4.54, HBA 2, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): CN1C(=O)C[C@@H](c2ccccc2F)[C@@H]1[C@@H](O)c1cccc(-c2ccccc2)c1
InChIKey: BEUNABBKTBAHHM-ZTCOLXNVSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 375.44, ALogP 4.54, HBA 2, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): CCOC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: YNFZOBCSHAKXPA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor (unknown origin) expressed in CHO-K1 cells
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 511.41, ALogP 5.5, HBA 7, HBD 1, PSA 85.17, QED 0.38
Compound (SMILES): O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)Oc1ccccc1
InChIKey: ARJDJIBUVUCWLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor (unknown origin) expressed in CHO-K1 cells
Measurement: Ki = 10649 nM (pChEMBL 4.96999979019165)
Descriptors: MW 559.46, ALogP 6.55, HBA 7, HBD 1, PSA 85.17, QED 0.26
Compound (SMILES): O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C1CCCCC1
InChIKey: ZNUUCWGFYUPEHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor (unknown origin) expressed in CHO-K1 cells
Measurement: Ki = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 549.51, ALogP 6.45, HBA 6, HBD 1, PSA 75.94, QED 0.31
Compound (SMILES): CCCCC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: JSIOAJBHLWGADL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor (unknown origin) expressed in CHO-K1 cells
Measurement: Ki = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 523.47, ALogP 6.06, HBA 6, HBD 1, PSA 75.94, QED 0.32
Compound (SMILES): O=C(CC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: ZGMMGSCAIDATIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor (unknown origin) expressed in CHO-K1 cells
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 563.53, ALogP 6.84, HBA 6, HBD 1, PSA 75.94, QED 0.28
Compound (SMILES): CC(C)CC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: NZWOCSBGLXYKQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor (unknown origin) expressed in CHO-K1 cells
Measurement: Ki = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 523.47, ALogP 5.92, HBA 6, HBD 1, PSA 75.94, QED 0.34
Compound (SMILES): O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C1CCCC1
InChIKey: XCAAVBMCEMDRAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor (unknown origin) expressed in CHO-K1 cells
Measurement: Ki = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 535.48, ALogP 6.06, HBA 6, HBD 1, PSA 75.94, QED 0.34
Compound (SMILES): CC(C)CCC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: OQJKJEJGASFVMR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor (unknown origin) expressed in CHO-K1 cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 537.5, ALogP 6.31, HBA 6, HBD 1, PSA 75.94, QED 0.3
Compound (SMILES): O=C(CC1CCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: PMZWQSPQAKZQEH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor (unknown origin) expressed in CHO-K1 cells
Measurement: Ki = 569 nM (pChEMBL 6.25)
Descriptors: MW 549.51, ALogP 6.45, HBA 6, HBD 1, PSA 75.94, QED 0.3
Compound (SMILES): O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: ZKHONUIMXURESB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor (unknown origin) expressed in CHO-K1 cells
Measurement: Ki = 4501 nM (pChEMBL 5.349999904632568)
Descriptors: MW 571.41, ALogP 5.2, HBA 7, HBD 1, PSA 93.01, QED 0.35
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OCCCCOc1ccc(-c2nn[nH]n2)cc1
InChIKey: DNDNLFXKQSTINI-IZLXSDGUSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 584.72, ALogP 5.96, HBA 8, HBD 1, PSA 114.82, QED 0.17
Compound (SMILES): COc1ccc(C2=NN(C3CCCC3)C[C@H]3CC=CC[C@@H]23)cc1OC1CCCC1
InChIKey: QMLOEDCWTHEZJY-DENIHFKCSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 394.56, ALogP 5.56, HBA 4, HBD 0, PSA 34.06, QED 0.61
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(OC)cc4)nc3c2)c1F
InChIKey: RPBFYWCFMDZFHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 501.52, ALogP 4.32, HBA 6, HBD 3, PSA 126.07, QED 0.33
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(C)cc4)nc3c2)c1F
InChIKey: RJMVTZVGTAANND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 485.52, ALogP 4.62, HBA 5, HBD 3, PSA 116.84, QED 0.35