lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C)cc1NC(c1cccnc1)c1ccc2cccnc2c1O
InChIKey: SFQGSZZZDJTPRA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 371.44, ALogP 4.85, HBA 5, HBD 2, PSA 67.27, QED 0.52
Compound (SMILES): Cc1cc(Cl)ccc1NC(c1ccccn1)c1ccc2cccnc2c1O
InChIKey: GZRDIXJHGGTMCS-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 375.86, ALogP 5.5, HBA 4, HBD 2, PSA 58.04, QED 0.49
Compound (SMILES): Cc1cc(Cl)ccc1NC(c1cccnc1)c1ccc2cccnc2c1O
InChIKey: XFPJCYOPVIHOJB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 375.86, ALogP 5.5, HBA 4, HBD 2, PSA 58.04, QED 0.49
Compound (SMILES): Cc1cccc(NC(c2ccccn2)c2ccc3cccnc3c2O)c1
InChIKey: LYVBPOJKSXWZQY-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 341.41, ALogP 4.85, HBA 4, HBD 2, PSA 58.04, QED 0.56
Compound (SMILES): Cc1cccc(NC(c2cccnc2)c2ccc3cccnc3c2O)c1
InChIKey: SAIJXTFWXQHENM-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 341.41, ALogP 4.85, HBA 4, HBD 2, PSA 58.04, QED 0.56
Compound (SMILES): Oc1c(CNc2ccccn2)ccc2cccnc12
InChIKey: IGEDQYYDZVAWDL-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 251.29, ALogP 2.95, HBA 4, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): Cc1ccc2c(Cl)cc(I)c(O)c2n1
InChIKey: ZZSLFKMNUBUBPO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.53, ALogP 3.51, HBA 2, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): O=C(Nc1ccc(-n2nccn2)nc1)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2
InChIKey: NVJSQAAGISRMES-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 530.03, ALogP 5.24, HBA 7, HBD 1, PSA 88.41, QED 0.37
Compound (SMILES): O=C(Nc1noc2ccccc12)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2
InChIKey: ACKUHCJCHQNYIY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 503, ALogP 6.4, HBA 5, HBD 1, PSA 70.84, QED 0.34
Compound (SMILES): O=C(Nc1ccc(-n2nccn2)nc1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: GXAOUAHPLCWUNS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 530.03, ALogP 5.24, HBA 7, HBD 1, PSA 88.41, QED 0.37
Compound (SMILES): O=C(Nc1ccc(-n2cccn2)nc1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: YOZMCCHEMVOISV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 529.04, ALogP 5.84, HBA 6, HBD 1, PSA 75.52, QED 0.34
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2c1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: XXORIRONIFRBGZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 502.02, ALogP 6.14, HBA 4, HBD 2, PSA 73.49, QED 0.34
Compound (SMILES): O=C(Nc1noc2ccccc12)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: BZKUDBFTXWDLNZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 503, ALogP 6.4, HBA 5, HBD 1, PSA 70.84, QED 0.34
Compound (SMILES): O=C(Nc1noc2cccnc12)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: OFQOJSMWHIRKHR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.99, ALogP 5.8, HBA 6, HBD 1, PSA 83.73, QED 0.37
Compound (SMILES): O=C(Nc1cnc2ccccn12)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: GGIPAWOBNIQMSB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 502.02, ALogP 5.91, HBA 5, HBD 1, PSA 62.11, QED 0.37
Compound (SMILES): O=C(Nc1cnc2cccnn12)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: YKYQFSJFOAUBLA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 503.01, ALogP 5.3, HBA 6, HBD 1, PSA 75, QED 0.4
Compound (SMILES): O=C(Nc1cccc2nonc12)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: VEZHRXHMYNQQIK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 503.99, ALogP 5.8, HBA 6, HBD 1, PSA 83.73, QED 0.37
Compound (SMILES): O=C(Nc1cc[nH]n1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: BNHSHPGYYAEALU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 451.96, ALogP 4.99, HBA 4, HBD 2, PSA 73.49, QED 0.57
Compound (SMILES): O=C(Nc1nn[nH]n1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: UNAPYEWUFGRMRB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 453.93, ALogP 3.78, HBA 6, HBD 2, PSA 99.27, QED 0.61
Compound (SMILES): O=C(Nc1cccnn1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: RALUNGIEMSXUPL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 463.97, ALogP 5.05, HBA 5, HBD 1, PSA 70.59, QED 0.57
Compound (SMILES): O=C(Nc1ccncn1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: WMSNHEJVABHAJN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 5567 nM (pChEMBL 5.25)
Descriptors: MW 463.97, ALogP 5.05, HBA 5, HBD 1, PSA 70.59, QED 0.57
Compound (SMILES): O=C(Nc1cnc(-c2ccccc2)nc1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: DSCYOJJXDIHONL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 540.07, ALogP 6.72, HBA 5, HBD 1, PSA 70.59, QED 0.29
Compound (SMILES): O=C(Nc1cccnc1Cl)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: RGYPCXSFVWHCPY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 497.43, ALogP 6.31, HBA 4, HBD 1, PSA 57.7, QED 0.42
Compound (SMILES): O=C(Nc1cncc(Cl)c1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: UNZBUFAASDCGFU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 497.43, ALogP 6.31, HBA 4, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): O=C(Nc1cncc(F)c1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: DQAZKXKFKBIJGU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 480.97, ALogP 5.8, HBA 4, HBD 1, PSA 57.7, QED 0.5
Compound (SMILES): Cc1ccncc1NC(=O)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: AUKYNBAVBWBYQW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 60 mins
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 477.01, ALogP 5.97, HBA 4, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](n2ncccc2=O)CC1
InChIKey: JCFHGSIDGCTBMB-JCNLHEQBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 317.82, ALogP 2.91, HBA 4, HBD 1, PSA 60.91, QED 0.95
Compound (SMILES): Cc1ccc(=O)n([C@H]2CC[C@](CN)(c3cccc(Cl)c3)CC2)n1
InChIKey: YZLQZSUOXJJOCP-SAABIXHNSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.85, ALogP 3.22, HBA 4, HBD 1, PSA 60.91, QED 0.94
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](n2nc(-c3ccccc3)ccc2=O)CC1
InChIKey: QQGMAXHFOQLCOJ-JKIUYZKVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 393.92, ALogP 4.58, HBA 4, HBD 1, PSA 60.91, QED 0.71
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](n2nc(-c3cccnc3)ccc2=O)CC1
InChIKey: GZYLYULZPDSRRD-XYWHTSSQSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.91, ALogP 3.97, HBA 5, HBD 1, PSA 73.8, QED 0.73
Compound (SMILES): NC[C@]1(c2ccccc2)CC[C@H](OC/C=C/c2ccccc2)CC1
InChIKey: JACSEOHFDRDIAI-VKAAWDBRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 (39 to 766)
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 321.46, ALogP 4.56, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): NC[C@]1(c2ccccc2)CC[C@H](OCc2ccccc2)CC1
InChIKey: NQNYRAXPHJLHJR-MXVIHJGJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 (39 to 766)
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.43, ALogP 4.04, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): CO[C@H]1CC[C@](CN)(c2ccccc2)CC1
InChIKey: VOTAJVXWXKGOSS-HDJSIYSDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 (39 to 766)
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 219.33, ALogP 2.47, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): CO[C@H]1CC[C@](CN)(c2cccc(Cl)c2)CC1
InChIKey: BTMCMHMWGFUOCZ-HDJSIYSDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 (39 to 766)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 253.77, ALogP 3.13, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): CO[C@H]1CC[C@](CN)(c2cc(F)c(F)cc2F)CC1
InChIKey: WVFIEHIICOKQME-KMHCFJFGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 (39 to 766)
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.3, ALogP 2.89, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCCCC2=O)CC1
InChIKey: HPAJLBAQCKXNNT-SAABIXHNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 320.86, ALogP 3.49, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCn3c(nnc3C(F)(F)F)C2=O)CC1
InChIKey: KXWVCAHIYMQJOK-PPUGGXLSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.86, ALogP 3.25, HBA 5, HBD 1, PSA 77.04, QED 0.82
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCc3c(nc(C(F)(F)F)nc3C3CC3)C2=O)CC1
InChIKey: XBODCTVRQGLZFY-QBNMFFNISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.95, ALogP 4.86, HBA 4, HBD 1, PSA 72.11, QED 0.68
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCCCC2)CC1
InChIKey: DPOXDHBPORUKIV-IYARVYRRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 306.88, ALogP 3.97, HBA 2, HBD 1, PSA 29.26, QED 0.92
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIKey: RYNLQLYPXPWTEN-RZDIXWSQSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.88, ALogP 3.61, HBA 5, HBD 1, PSA 59.97, QED 0.83
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCc3c(nc(C(F)(F)F)nc3C3CC3)C2)CC1
InChIKey: YODQSKIUWISPCU-RXAXNXDRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.96, ALogP 5.22, HBA 4, HBD 1, PSA 55.04, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)OCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIKey: NERLGZQWNOXNCL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii TS-DHFR using methylenetetrahydrofolate/dUMP as sustrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 429.32, ALogP 6.73, HBA 3, HBD 1, PSA 51.47, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCc2ccc(Oc3cc(-c4nc(C5CC5)no4)cc(C4CC4)n3)cc21
InChIKey: BMBHHJOJERDYIV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 549.05, ALogP 6.47, HBA 7, HBD 0, PSA 98.42, QED 0.26
Compound (SMILES): Cc1noc(-c2cc(Cl)nc(Oc3ccc4c(c3)N(S(=O)(=O)c3ccc(Cl)cc3)CCC4)c2)n1
InChIKey: AEBRHMJCAICWMX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 517.39, ALogP 5.68, HBA 7, HBD 0, PSA 98.42, QED 0.31
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCc2ccc(Oc3cc(-c4nc(C(F)(F)F)no4)cc(Cl)n3)cc21
InChIKey: FWMVVPCOCXWLQG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 571.36, ALogP 6.39, HBA 7, HBD 0, PSA 98.42, QED 0.26
Compound (SMILES): CCc1noc(-c2cc(Cl)nc(Oc3ccc4c(c3)N(S(=O)(=O)c3ccc(Cl)cc3)CCC4)c2)n1
InChIKey: HRNKUPMCBBGZJW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 531.42, ALogP 5.93, HBA 7, HBD 0, PSA 98.42, QED 0.28
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCc2ccc(Oc3cc(-c4nc(CC(F)(F)F)no4)cc(Cl)n3)cc21
InChIKey: WPEBSSAJUZFUQK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 585.39, ALogP 6.48, HBA 7, HBD 0, PSA 98.42, QED 0.24
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCc2ccc(Oc3cc(-c4nc(CC5CC5)no4)cc(Cl)n3)cc21
InChIKey: DQOQGITVYQJBJZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 557.46, ALogP 6.32, HBA 7, HBD 0, PSA 98.42, QED 0.25
Compound (SMILES): CC(C)(C)c1noc(-c2cc(Cl)nc(Oc3ccc4c(c3)N(S(=O)(=O)c3ccc(Cl)cc3)CCC4)c2)n1
InChIKey: PHWVTRUGFJHBHQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 559.48, ALogP 6.67, HBA 7, HBD 0, PSA 98.42, QED 0.25
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCc2ccc(Oc3cc(-c4noc(C5CC5)n4)cc(Cl)n3)cc21
InChIKey: MSBOEYDCMQXTIS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 543.43, ALogP 6.25, HBA 7, HBD 0, PSA 98.42, QED 0.27
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCc2ccc(Oc3cc(-c4nnc(C5CC5)o4)cc(Cl)n3)cc21
InChIKey: CVBFRASWGFGJNF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 543.43, ALogP 6.25, HBA 7, HBD 0, PSA 98.42, QED 0.27
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCc2ccc(Oc3cc(-c4cc(C5CC5)no4)cc(Cl)n3)cc21
InChIKey: DSTYEZIEWDMZNW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 542.44, ALogP 6.85, HBA 6, HBD 0, PSA 85.53, QED 0.25
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCc2ccc(Oc3cc(-c4nc(C5CC5)cs4)cc(Cl)n3)cc21
InChIKey: UMQNYTUNLBJMQR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 558.51, ALogP 7.32, HBA 6, HBD 0, PSA 72.39, QED 0.23
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCc2cc(F)c(Oc3cc(-c4nc(C5CC5)no4)cc(Cl)n3)cc21
InChIKey: FUHLNOYZLFOYIM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 561.42, ALogP 6.39, HBA 7, HBD 0, PSA 98.42, QED 0.25
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCc2cc(Cl)c(Oc3cc(-c4nc(C5CC5)no4)cc(Cl)n3)cc21
InChIKey: HZVZUONKGKCVHW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 577.88, ALogP 6.9, HBA 7, HBD 0, PSA 98.42, QED 0.23
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCc2cc(F)c(Oc3cc(-c4nnc(C5CC5)o4)cc(Cl)n3)cc21
InChIKey: KYNTURSDLYTYDH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 561.42, ALogP 6.39, HBA 7, HBD 0, PSA 98.42, QED 0.25
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCc2cc(Cl)c(Oc3cc(-c4nnc(C5CC5)o4)cc(Cl)n3)cc21
InChIKey: JDOIVYNMNAZGCB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 577.88, ALogP 6.9, HBA 7, HBD 0, PSA 98.42, QED 0.23
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCOc2cc(Cl)c(Oc3cc(-c4nc(C5CC5)no4)cc(Cl)n3)cc21
InChIKey: SCMOUJFEKMABPA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 579.85, ALogP 6.35, HBA 8, HBD 0, PSA 107.65, QED 0.24
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCSc2cc(Cl)c(Oc3cc(-c4nc(C5CC5)no4)cc(Cl)n3)cc21
InChIKey: ITEWNSYPDAKHFD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 595.92, ALogP 7.06, HBA 8, HBD 0, PSA 98.42, QED 0.22
Compound (SMILES): O=S1(=O)CCN(S(=O)(=O)c2ccc(Cl)cc2)c2cc(Oc3cc(-c4nc(C5CC5)no4)cc(Cl)n3)c(Cl)cc21
InChIKey: YWRXZPIINXPNAF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 627.92, ALogP 5.74, HBA 9, HBD 0, PSA 132.56, QED 0.25
Compound (SMILES): COC(=O)c1cc(Cl)nc(Oc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)c1
InChIKey: NHYIMVKZDSVESN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 479.34, ALogP 4.72, HBA 6, HBD 0, PSA 85.8, QED 0.39
Compound (SMILES): COC(=O)c1cc(Cl)nc(Oc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CCC3)c1
InChIKey: IEWSFRDDCHSYIP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 493.37, ALogP 5.11, HBA 6, HBD 0, PSA 85.8, QED 0.36
Compound (SMILES): CCOC(=O)c1cc(Cl)nc(Oc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CCC3)c1
InChIKey: UOKGAEQHSGMXAU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 507.4, ALogP 5.5, HBA 6, HBD 0, PSA 85.8, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCc2ccc(Oc3cc(-c4nc(C5CC5)no4)cc(Cl)n3)cc21
InChIKey: HTDMEDCNDOOOAQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 529.41, ALogP 5.86, HBA 7, HBD 0, PSA 98.42, QED 0.29
Compound (SMILES): CC(C)c1noc(-c2cc(Cl)nc(Oc3ccc4c(c3)N(S(=O)(=O)c3ccc(Cl)cc3)CCC4)c2)n1
InChIKey: VRACHVCCQQLSRY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 545.45, ALogP 6.5, HBA 7, HBD 0, PSA 98.42, QED 0.26
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCc2ccc(Oc3cc(-c4nc(C5CC5)no4)cc(Cl)n3)cc21
InChIKey: KLWDSSAFOHVCAT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 543.43, ALogP 6.25, HBA 7, HBD 0, PSA 98.42, QED 0.27
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCCc2ccc(Oc3cc(-c4nc(C5CC5)no4)cc(Cl)n3)cc21
InChIKey: JQHVSUQVTZTZSV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 557.46, ALogP 6.64, HBA 7, HBD 0, PSA 98.42, QED 0.25
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCc2ccc(Oc3cc(-c4nc(C5CC5)no4)cc(Cl)n3)cc21
InChIKey: MYJWWGDMJLCLGI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 508.99, ALogP 5.6, HBA 7, HBD 0, PSA 98.42, QED 0.31
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N1CCCc2ccc(Oc3cc(-c4nc(C5CC5)no4)cc(Cl)n3)cc21
InChIKey: RGSFMQKVZUPXLA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 534, ALogP 5.47, HBA 8, HBD 0, PSA 122.21, QED 0.3
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2CCCc3ccc(Oc4cc(-c5nc(C6CC6)no5)cc(Cl)n4)cc32)c1
InChIKey: RJHZMOMIQRYDJL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 534, ALogP 5.47, HBA 8, HBD 0, PSA 122.21, QED 0.3
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1CCCc2ccc(Oc3cc(-c4nc(C5CC5)no4)cc(Cl)n3)cc21
InChIKey: AMGKJGKFZBRFFL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 526.98, ALogP 5.74, HBA 7, HBD 0, PSA 98.42, QED 0.3
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)N1CCCc2ccc(Oc3cc(-c4nc(C5CC5)no4)cc(Cl)n3)cc21
InChIKey: IZMBEAXPHQKSMK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 543.43, ALogP 6.25, HBA 7, HBD 0, PSA 98.42, QED 0.27
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCCc3ccc(Oc4cc(-c5nc(C6CC6)no5)cc(Cl)n4)cc32)c1
InChIKey: LZDURPBSPALTGP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 539.01, ALogP 5.6, HBA 8, HBD 0, PSA 107.65, QED 0.28
Compound (SMILES): CS(=O)(=O)c1cccc(S(=O)(=O)N2CCCc3ccc(Oc4cc(-c5nc(C6CC6)no5)cc(Cl)n4)cc32)c1
InChIKey: JCFMHWZVIXMBFC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 587.08, ALogP 5, HBA 9, HBD 0, PSA 132.56, QED 0.27
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCCc3ccc(Oc4cc(-c5nc(C6CC6)no5)cc(Cl)n4)cc32)cc1
InChIKey: XYQDJSOECJQITG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 534, ALogP 5.47, HBA 8, HBD 0, PSA 122.21, QED 0.3
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCCc2ccc(Oc3cc(-c4nc(C5CC5)no4)cc(Cl)n3)cc21
InChIKey: RYFRFQRPKZRMCA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 526.98, ALogP 5.74, HBA 7, HBD 0, PSA 98.42, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCc3ccc(Oc4cc(-c5nc(C6CC6)no5)cc(Cl)n4)cc32)cc1
InChIKey: DSWWLHYGBILEPU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 539.01, ALogP 5.6, HBA 8, HBD 0, PSA 107.65, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)N2CCCc3ccc(Oc4cc(-c5nc(C6CC6)no5)cc(Cl)n4)cc32)cc1
InChIKey: BZLIXEOTTVLNTE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 587.08, ALogP 5, HBA 9, HBD 0, PSA 132.56, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCc3ccc(Oc4cc(-c5nc(C6CC6)no5)cc(Cl)n4)cc32)cc1
InChIKey: NUKYMISPDVXQLM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 523.01, ALogP 5.9, HBA 7, HBD 0, PSA 98.42, QED 0.29
Compound (SMILES): O=S(=O)(c1ccc(F)cc1F)N1CCCc2ccc(Oc3cc(-c4nc(C5CC5)no4)cc(Cl)n3)cc21
InChIKey: CIHVNUAELWPXRA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 544.97, ALogP 5.87, HBA 7, HBD 0, PSA 98.42, QED 0.28
Compound (SMILES): O=S(=O)(c1ccc(F)c(F)c1)N1CCCc2ccc(Oc3cc(-c4nc(C5CC5)no4)cc(Cl)n3)cc21
InChIKey: BEGZMYMDNPFYOC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 544.97, ALogP 5.87, HBA 7, HBD 0, PSA 98.42, QED 0.28
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCCc2ccc(Oc3cc(-c4nc(C5CC5)no4)cc(Cl)n3)cc21
InChIKey: SXVGSSRKHJVMFX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 577.88, ALogP 6.9, HBA 7, HBD 0, PSA 98.42, QED 0.23
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCc2ccc(Oc3cc(-c4nc(C5CC5)no4)cc(F)n3)cc21
InChIKey: XOPDEASITWZLIZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 526.98, ALogP 5.74, HBA 7, HBD 0, PSA 98.42, QED 0.3
Compound (SMILES): CC(C)NC(c1ccc(Cl)cc1)c1ccc(-c2ncnc3[nH]cnc23)cc1
InChIKey: ULSOWTDYCOZTGW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) using ATP/eNOS as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.88, ALogP 4.76, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): Clc1ccc(C(NC2CC2)c2ccc(-c3ncnc4[nH]cnc34)cc2)cc1
InChIKey: RXIYBVFGNVXNEY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) using ATP/eNOS as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 375.86, ALogP 4.51, HBA 4, HBD 2, PSA 66.49, QED 0.54
Compound (SMILES): CC(C)NC(c1ccc(Cl)cc1)c1ccc(-c2ccncc2)cc1
InChIKey: OWJDEPLXSNLLNS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) using ATP/eNOS as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 336.87, ALogP 5.49, HBA 2, HBD 1, PSA 24.92, QED 0.67
Compound (SMILES): CC(C)CNC(c1ccc(Cl)cc1)c1ccc(-c2ccncc2)cc1
InChIKey: WJQLOJRKFXLWBU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) using ATP/eNOS as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 350.89, ALogP 5.74, HBA 2, HBD 1, PSA 24.92, QED 0.61
Compound (SMILES): CC(C)(C)NC(c1ccc(Cl)cc1)c1ccc(-c2ccncc2)cc1
InChIKey: DYNMXXYTOFUDLF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) using ATP/eNOS as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 350.89, ALogP 5.88, HBA 2, HBD 1, PSA 24.92, QED 0.64
Compound (SMILES): Clc1ccc(C(NC2CCCCC2)c2ccc(-c3ccncc3)cc2)cc1
InChIKey: PYKLZPJFIKUEJF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) using ATP/eNOS as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.93, ALogP 6.41, HBA 2, HBD 1, PSA 24.92, QED 0.56
Compound (SMILES): Clc1ccc(C(NCc2ccccc2)c2ccc(-c3ccncc3)cc2)cc1
InChIKey: QCOQDZLFGQZWGN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) using ATP/eNOS as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 384.91, ALogP 6.28, HBA 2, HBD 1, PSA 24.92, QED 0.42
Compound (SMILES): CC(C)CNC(c1ccc(Cl)cc1)c1ccc(-c2ncnc3[nH]cnc23)cc1
InChIKey: ASKYTOPBQXFCBV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) using ATP/eNOS as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 391.91, ALogP 5.01, HBA 4, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): Clc1ccc(C(NC2CCCCC2)c2ccc(-c3ncnc4[nH]cnc34)cc2)cc1
InChIKey: XKXBWWANDFQFGM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) using ATP/eNOS as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 417.94, ALogP 5.69, HBA 4, HBD 2, PSA 66.49, QED 0.44
Compound (SMILES): Clc1ccc(C(NCc2ccccc2)c2ccc(-c3ncnc4[nH]cnc34)cc2)cc1
InChIKey: MBEZQMKHLUHIGD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) using ATP/eNOS as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 425.92, ALogP 5.55, HBA 4, HBD 2, PSA 66.49, QED 0.37
Compound (SMILES): CC(C)NC(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
InChIKey: OHVWBNWJBQMHPB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) using ATP/eNOS as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 325.84, ALogP 4.82, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): CC(C)CNC(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
InChIKey: XFSCRCQNAKRXLP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) using ATP/eNOS as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 339.87, ALogP 5.07, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): CC(C)(C)NC(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
InChIKey: PCJDDIHNGFLMPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF1 (unknown origin)
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 339.87, ALogP 5.21, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): Clc1ccc(C(NC2CC2)c2ccc(-c3cn[nH]c3)cc2)cc1
InChIKey: MXKMQPQCKJWTCJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) using ATP/eNOS as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 323.83, ALogP 4.57, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): Clc1ccc(C(NC2CCCCC2)c2ccc(-c3cn[nH]c3)cc2)cc1
InChIKey: ZDIXEQRWXYBXTA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) using ATP/eNOS as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 365.91, ALogP 5.74, HBA 2, HBD 2, PSA 40.71, QED 0.6
Compound (SMILES): Clc1ccc(C(NCc2ccccc2)c2ccc(-c3cn[nH]c3)cc2)cc1
InChIKey: FSVQYXOQASTJRX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) using ATP/eNOS as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 373.89, ALogP 5.61, HBA 2, HBD 2, PSA 40.71, QED 0.46
Compound (SMILES): OCCNC(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
InChIKey: AKEJRIXSVRURDM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) using ATP/eNOS as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 327.82, ALogP 3.4, HBA 3, HBD 3, PSA 60.94, QED 0.65
Compound (SMILES): NCCNC(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
InChIKey: WYQNADNUGPFGRG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) using ATP/eNOS as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 326.83, ALogP 3.37, HBA 3, HBD 3, PSA 66.73, QED 0.65
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(NCc2cccc(Br)c2O)cc1
InChIKey: NMQBYZMVKXTOKC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 440.34, ALogP 4.02, HBA 6, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(NCc2ccc(Br)cc2O)cc1
InChIKey: VPEVNCVVSWARNR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 440.34, ALogP 4.02, HBA 6, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): Cc1cccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1O
InChIKey: CNWKEAWGKCTKLH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 375.48, ALogP 3.57, HBA 6, HBD 3, PSA 91.32, QED 0.61
Compound (SMILES): Nc1cccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1O
InChIKey: YAQONHXETOPMCL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 376.46, ALogP 2.84, HBA 7, HBD 4, PSA 117.34, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1O
InChIKey: OFUDWJMBGHGKKF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 406.45, ALogP 3.17, HBA 8, HBD 3, PSA 134.46, QED 0.41
Compound (SMILES): C=CCc1cccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1O
InChIKey: XBPTWMZNFZHJCN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 401.51, ALogP 3.99, HBA 6, HBD 3, PSA 91.32, QED 0.5
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(NCc2ccc(Cl)cc2O)cc1
InChIKey: ZIAOGRWPRIZWHR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.89, ALogP 3.92, HBA 6, HBD 3, PSA 91.32, QED 0.59
Compound (SMILES): COc1ccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(O)c1
InChIKey: IHQVIJXMMBYWEJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 391.47, ALogP 3.27, HBA 7, HBD 3, PSA 100.55, QED 0.57
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(NCc2cc(Cl)ccc2O)cc1
InChIKey: ZYXOXRVBILGFMQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 395.89, ALogP 3.92, HBA 6, HBD 3, PSA 91.32, QED 0.59
Compound (SMILES): COc1ccc(O)c(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1
InChIKey: BHCWYALTHAQWOQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 391.47, ALogP 3.27, HBA 7, HBD 3, PSA 100.55, QED 0.57