lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1cn(-c2ccc(Cl)cc2)c2ncccc2c1=O
InChIKey: ZYQHRABKRQWTBJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.69, ALogP 4.99, HBA 5, HBD 1, PSA 76.88, QED 0.48
Compound (SMILES): Cc1noc(/C(=C/c2cccc(-n3cc(C(=O)Nc4c(Cl)cncc4Cl)c(=O)c4cccnc43)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: REEYYMDAALTGHS-ZVHZXABRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 673.54, ALogP 6.02, HBA 10, HBD 1, PSA 149.94, QED 0.2
Compound (SMILES): CC(C)NC(=O)c1cn(-c2cccc(Br)c2)c2ncccc2c1=O
InChIKey: YJSFOXRIOGEQKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 386.25, ALogP 3.29, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): CC(C)NC(=O)c1cn(-c2ccccc2)c2ncccc2c1=O
InChIKey: PXPFJSNCLJMCOE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 71500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 307.35, ALogP 2.52, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): CC(=O)c1cccc(-c2cccc(-n3cc(C(=O)Nc4nccc(Cl)c4Cl)c(=O)c4cccnc43)c2)c1
InChIKey: CPPUHWHUGUNWMP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 529.38, ALogP 6.21, HBA 6, HBD 1, PSA 93.95, QED 0.27
Compound (SMILES): CCOc1cccc(-c2cccc(-n3cc(C(=O)NC(C)C)c(=O)c4cccnc43)c2)c1
InChIKey: KWRKOHJFBNPLNJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 427.5, ALogP 4.59, HBA 5, HBD 1, PSA 73.22, QED 0.49
Compound (SMILES): COc1cccc2nc(C)n(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)c(=O)c12
InChIKey: MQCHIKVWSTVDAI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 4.1, HBA 6, HBD 0, PSA 56.59, QED 0.62
Compound (SMILES): COc1ccc2nc(C)n(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)c(=O)c2c1
InChIKey: KXWDEUBYGSGWAY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 4.1, HBA 6, HBD 0, PSA 56.59, QED 0.62
Compound (SMILES): COc1ccc2c(=O)n(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)c(C)nc2c1
InChIKey: KRBPBDKNTPVHRB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 4.1, HBA 6, HBD 0, PSA 56.59, QED 0.62
Compound (SMILES): COc1cccc2c(=O)n(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)c(C)nc12
InChIKey: DYCSZHYDBGRGRV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 4.1, HBA 6, HBD 0, PSA 56.59, QED 0.62
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccccc2)N1
InChIKey: PXFUWAWMHRRZOE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 425.47, ALogP 4.71, HBA 4, HBD 3, PSA 82.17, QED 0.44
Compound (SMILES): COc1cc(C[C@H](C)N)c(OC)cc1Br
InChIKey: FXMWUTGUCAKGQL-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 274.16, ALogP 2.36, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): CCCNC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: DPXAATAFNIAPIL-GGWOSOGESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 259.31, ALogP 2.51, HBA 3, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccc(C(F)(F)F)nc2)N1
InChIKey: VTWIDKVFGFLBGO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 41052.3 nM (pChEMBL 4.389999866485596)
Descriptors: MW 494.45, ALogP 5.12, HBA 5, HBD 3, PSA 95.06, QED 0.34
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1
InChIKey: UYYWLFZGFMIWIW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 495.35, ALogP 5.41, HBA 5, HBD 3, PSA 95.06, QED 0.33
Compound (SMILES): COc1cc(C2=NC(c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)ccn1
InChIKey: XJEJCCXXTNIOJF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 490.93, ALogP 4.76, HBA 6, HBD 3, PSA 104.29, QED 0.37
Compound (SMILES): COc1ccc(C2=NC(c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cn1
InChIKey: ZKNOJWWMOBXREH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 490.93, ALogP 4.76, HBA 6, HBD 3, PSA 104.29, QED 0.37
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](NC(C)=O)C(C)C
InChIKey: NRWCYEVIDSSFKZ-FWEHEUNISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.14
Compound (SMILES): CSc1ccc(-c2cccc(-n3cc(C(=O)NC(C)C)c(=O)c4cccnc43)c2)cc1
InChIKey: PSUSMJVQHFLIDF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 429.55, ALogP 4.91, HBA 5, HBD 1, PSA 63.99, QED 0.46
Compound (SMILES): Cc1nc2cccnc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: ZTQCIMYFBINBAT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 3.48, HBA 6, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): CCCCNC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: GLSARSFOAIORLO-YDFGWWAZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 273.33, ALogP 2.9, HBA 3, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): CCN(CC)C(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: HERKSPCMCQYVSE-KQQUZDAGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 273.33, ALogP 2.85, HBA 3, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): COc1ccc(C2=NC(c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1
InChIKey: GEWPHZNCWUIEEN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 489.94, ALogP 5.37, HBA 5, HBD 3, PSA 91.4, QED 0.35
Compound (SMILES): CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1
InChIKey: KZYAHEIPPAPADQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 513.34, ALogP 5.55, HBA 5, HBD 3, PSA 95.06, QED 0.31
Compound (SMILES): COc1cc(C2=NC(c3ccc(Cl)cc3F)C(C(=O)Nc3cc4cn[nH]c4cc3F)=C(C)N2)ccn1
InChIKey: TYHGSJHFMYWTNJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 508.92, ALogP 4.9, HBA 6, HBD 3, PSA 104.29, QED 0.36
Compound (SMILES): COC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](COc2cc(F)cc(F)c2)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)cc1
InChIKey: JRIIEYUXFNKBIY-SFRFHSQUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 837.98, ALogP 3.61, HBA 11, HBD 6, PSA 210.49, QED 0.1
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](COc1cc(F)cc(F)c1)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccc(C(=O)O)cc1)C(C)C
InChIKey: GEMWRCXJLPOQSU-BLNBCHBNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 823.96, ALogP 3.52, HBA 10, HBD 7, PSA 221.49, QED 0.1
Compound (SMILES): COC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](COc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)C(C)C)cc1
InChIKey: MRZRLAFQWPGOFA-KWFXOABXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 865.95, ALogP 4.02, HBA 10, HBD 5, PSA 209.54, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: AHDGDEFMZAFTKB-UUXVCSEFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 851.93, ALogP 3.94, HBA 9, HBD 6, PSA 220.54, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: RRSQTXITGNXGOJ-AWMHAVFRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 815.95, ALogP 3.66, HBA 9, HBD 6, PSA 220.54, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: ZZMNDKIJBBWBHI-KWFXOABXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 865.95, ALogP 4.07, HBA 9, HBD 6, PSA 220.54, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: QJQRVBQEIVDUTB-WROLNVFFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 829.97, ALogP 3.8, HBA 9, HBD 6, PSA 220.54, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: QJQRVBQEIVDUTB-UZMHVHBGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 829.97, ALogP 3.8, HBA 9, HBD 6, PSA 220.54, QED 0.08
Compound (SMILES): COC(=O)c1cc(NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](COc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)C(C)C)cc(C(=O)OC)c1
InChIKey: MCIILMHPQNXSOC-GANACDCKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 909.96, ALogP 4.13, HBA 12, HBD 5, PSA 235.84, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: XYKCBRCSBVZGIL-YGZSNBDOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 881.91, ALogP 3.96, HBA 10, HBD 7, PSA 257.84, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: UIWWGBKSSHAJQP-XGTQTKKKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 895.94, ALogP 4.09, HBA 10, HBD 7, PSA 257.84, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: SUNYNMMLGQLECM-GXSFITMJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 859.96, ALogP 3.82, HBA 10, HBD 7, PSA 257.84, QED 0.07
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](COCc2cc(F)cc(F)c2)[C@@H](O)CC(=O)N[C@H](C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)C(C)C)c1
InChIKey: AHYSZUNTRRMUOZ-HSRBSRBISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 768.81, ALogP 4.47, HBA 8, HBD 6, PSA 211.67, QED 0.09
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](COCc2ccccc2)[C@@H](O)CC(=O)N[C@H](C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)C(C)C)c1
InChIKey: JKLSCCHJYLRBOA-HSRBSRBISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 732.83, ALogP 4.19, HBA 8, HBD 6, PSA 211.67, QED 0.1
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@@H](COCc2cc(F)cc(F)c2)[C@@H](O)CC(=O)N[C@H](C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)C(C)C)cc(N(C)S(C)(=O)=O)c1
InChIKey: OGTYIEXTCALADQ-QMOZSOIISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 805.81, ALogP 1.96, HBA 10, HBD 7, PSA 257.84, QED 0.1
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](COc2cc(F)cc(F)c2)[C@@H](O)CC(=O)NC2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: ZSJNKDSKAWTNOG-FWEOMDSASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 658.72, ALogP 3.06, HBA 7, HBD 4, PSA 154.14, QED 0.21
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](COc2cc(F)cc(F)c2)[C@@H](O)CC(=O)NCc2ccc(C(=O)O)cc2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: DNZHYNGWAQMAQF-ZVMHSHCWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 752.79, ALogP 3.79, HBA 8, HBD 5, PSA 191.44, QED 0.11
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](COc2cc(F)cc(F)c2)[C@@H](O)CC(=O)NCC(=O)NCc2ccc(C(=O)O)cc2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: WYJCIBRLASGGRM-RLDSBJTASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 809.85, ALogP 2.91, HBA 9, HBD 6, PSA 220.54, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
InChIKey: MQPKSUFTZQEZNO-GXSFITMJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 807.92, ALogP 4.24, HBA 8, HBD 5, PSA 183.24, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: AUBIUPWTRGPGHM-TWDTVJDVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 837.9, ALogP 4.26, HBA 9, HBD 6, PSA 220.54, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cccc(C(=O)N[C@H](C)c2ccccc2)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: OYSPDOPHXQTSCD-VYBYJOSASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 744.79, ALogP 4.54, HBA 7, HBD 6, PSA 183.16, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cccc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: ORHDRAHRSJWSKU-XEVVZDEMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 704.75, ALogP 2.44, HBA 8, HBD 5, PSA 191.44, QED 0.15
Compound (SMILES): NCC(c1ccccc1)c1ccc(Br)cc1
InChIKey: UFQBLLHPZKGJGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserein from 5HT2A receptor F340L mutant expressed in NIH3T3 cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 276.18, ALogP 3.54, HBA 1, HBD 1, PSA 26.02, QED 0.91
Compound (SMILES): CN(C(=O)C1CCC(F)(F)CC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: NVSGAXVEUPIOOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as B cell receptor-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 508.53, ALogP 3.82, HBA 6, HBD 2, PSA 134.11, QED 0.5
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: KUHPGAJPCWMMRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5HT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 416.53, ALogP 3.63, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): Cc1ccc2c(N3CCN(CCCCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: SUOVQWNJZQBPSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5HT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 430.55, ALogP 4.02, HBA 5, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): Cc1ccc2c(N3CCN(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: VNLOMGRFINWFNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 3.2, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](NC=O)C(C)CC
InChIKey: CBHKWVNFZKJLIS-CGRGJDSMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](NC(C)=O)C(C)CC
InChIKey: WOYDDTBWSDVBRX-DOYOODFSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 509.77, ALogP 7.27, HBA 5, HBD 1, PSA 81.7, QED 0.12
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H]1CCCN1C=O
InChIKey: GRWXJSVBCXVHND-CQJMVLFOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 479.7, ALogP 6.34, HBA 5, HBD 0, PSA 72.91, QED 0.12
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H]1CCC(=O)N1
InChIKey: HXMBYVLPFPHKTR-ZJZGAYNASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 465.68, ALogP 6, HBA 5, HBD 1, PSA 81.7, QED 0.19
Compound (SMILES): NC(=O)c1ccc(Cl)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: NFGYCDMEQBZTMS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.96, ALogP 4.85, HBA 3, HBD 2, PSA 71.35, QED 0.53
Compound (SMILES): NC(=O)c1cccc2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: OGWLBFFDIVAFSR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 421.52, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.6
Compound (SMILES): Cl.NC(=O)c1cccc2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: KKUVTOCRJBPIDY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 421.52, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.6
Compound (SMILES): CC(=O)c1ccc(-c2cccc(-n3cc(C(=O)NC(C)C)c(=O)c4cccnc43)c2)cc1
InChIKey: XBGUWPHCZXONHE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 425.49, ALogP 4.39, HBA 5, HBD 1, PSA 81.06, QED 0.48
Compound (SMILES): CC(C)NC(=O)c1cn(-c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1=O
InChIKey: KNTBWHMWKIHMTO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 461.54, ALogP 3.59, HBA 6, HBD 1, PSA 98.13, QED 0.49
Compound (SMILES): Cc1nc2ccncc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: UEABDGOZLNPBSU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 3.48, HBA 6, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): Cc1nc2cnccc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: AWUZLCXWWVAKEM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 3.48, HBA 6, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): Cc1nc2ncccc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: LHUNZVQAXSCSBJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 3.48, HBA 6, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): Cc1cccc2nc(C)n(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)c(=O)c12
InChIKey: LCORHUWUZKGEHY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.53, ALogP 4.4, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): CC1CN(c2ccc3ccccc3n2)CCN1CCCCN1C(=O)c2ccccc2C1=O
InChIKey: NGASNWUKBBDWEM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5-HT from human SERT
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.54, ALogP 3.82, HBA 5, HBD 0, PSA 56.75, QED 0.44
Compound (SMILES): CC1CN(c2ccc3ccccc3n2)CCN1CCCCN1C(=O)CCCC1=O
InChIKey: SKYIZGBNQOMMFP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.52, ALogP 3.06, HBA 5, HBD 0, PSA 56.75, QED 0.56
Compound (SMILES): CC1CN(c2ccc3ccccc3n2)CCN1CCCN1C(=O)c2ccccc2C1=O
InChIKey: SDGHUAVDABDNPR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates after 1 hr by liquid scintillation counter
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 414.51, ALogP 3.43, HBA 5, HBD 0, PSA 56.75, QED 0.6
Compound (SMILES): CC1CN(c2ccc3ccccc3n2)CCN1CCCCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: ZFBYBMSLWDHRKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 448.61, ALogP 4.23, HBA 5, HBD 0, PSA 56.75, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIKey: XXUXXCZCUGIGPP-WLRTZDKTSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.21, ALogP 1.47, HBA 10, HBD 2, PSA 204.25, QED 0.43
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(N)=O
InChIKey: DVAYUYCZMIQXLC-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 453.57, ALogP 3.77, HBA 6, HBD 2, PSA 110.32, QED 0.57
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccno1)n2CCC(N)=O
InChIKey: GJFNMUWEVMCZTD-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 438.49, ALogP 2.7, HBA 7, HBD 2, PSA 136.35, QED 0.58
Compound (SMILES): Cc1ccc2c(OCC(C)N3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: NTBBSTMZDUINTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5HT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 445.56, ALogP 4.6, HBA 5, HBD 1, PSA 63.69, QED 0.6
Compound (SMILES): Cc1ccc2c(OC(C)CN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: MYQPEMWGPYOTRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.56, ALogP 4.6, HBA 5, HBD 1, PSA 63.69, QED 0.6
Compound (SMILES): Cc1ccc2c(OCCN3CC(COc4ccc5c(c4)NC(=O)CO5)C3)cccc2n1
InChIKey: KSOPDOUFXUISHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 419.48, ALogP 3.26, HBA 6, HBD 1, PSA 72.92, QED 0.63
Compound (SMILES): Cc1ccc2c(OCCCN3CC(COc4ccc5c(c4)NC(=O)CO5)C3)cccc2n1
InChIKey: FLDHGZLVJPCEQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5HT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433.51, ALogP 3.65, HBA 6, HBD 1, PSA 72.92, QED 0.55
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC=O
InChIKey: YJFCVBOCBISACX-KRCBVYEFSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 529.76, ALogP 7.08, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: BBLCVDTXBNVQBU-ZYADHFCISA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 635.89, ALogP 9.26, HBA 6, HBD 1, PSA 90.93, QED 0.07
Compound (SMILES): CNC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: XRIBIYDLZXHJGK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.53, ALogP 4.6, HBA 3, HBD 2, PSA 57.36, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: XRIBIYDLZXHJGK-LJQANCHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 453.53, ALogP 4.6, HBA 3, HBD 2, PSA 57.36, QED 0.55
Compound (SMILES): COC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: JFVMDYGLVSOAPL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 454.52, ALogP 5.02, HBA 4, HBD 1, PSA 54.56, QED 0.51
Compound (SMILES): CC(C)(O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1[O-]
InChIKey: GVABMKVKGRIEOY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 456.5, ALogP 2.81, HBA 6, HBD 2, PSA 111.16, QED 0.35
Compound (SMILES): Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: ZWUFGBNOUKQGBR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.5, ALogP 5.11, HBA 5, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccc3ccccc3n2)CC1
InChIKey: AXZSCROULWUEOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 414.51, ALogP 3.43, HBA 5, HBD 0, PSA 56.75, QED 0.46
Compound (SMILES): Cc1cccc(COc2cccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2)c1
InChIKey: ITMLWGWTDWJSRZ-PXLXIMEGSA-N
Target: Rho guanine nucleotide exchange factor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZN5
Assay: Binding affinity to recombinant human LARG (765 to 1138 residues) containing DH-PH catalytic module by microscale thermophoresis analysis
Measurement: Kd = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 384.44, ALogP 4.04, HBA 3, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)N/N=C/c2ccco2)cc1
InChIKey: UTZLHNIXQYJGDE-FYJGNVAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.37, ALogP 3.63, HBA 5, HBD 1, PSA 73.06, QED 0.52
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccnc1)n2CCC(N)=O
InChIKey: GWPQJRDWVXCIBI-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 448.53, ALogP 3.1, HBA 6, HBD 2, PSA 123.21, QED 0.57
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccco1)n2CCC(N)=O
InChIKey: DTEATKAMUSGFKQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 437.5, ALogP 3.3, HBA 6, HBD 2, PSA 123.46, QED 0.59
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccncc1)n2CCC(N)=O
InChIKey: UOGKOLZEFSRTAM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 448.53, ALogP 3.1, HBA 6, HBD 2, PSA 123.21, QED 0.57
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O
InChIKey: SISCSFVXUVITFJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 447.54, ALogP 3.71, HBA 5, HBD 2, PSA 110.32, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCCN3CC(Oc4ccc5c(c4)NC(=O)CO5)C3)cccc2n1
InChIKey: KBKIOLUGZFJQBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 419.48, ALogP 3.41, HBA 6, HBD 1, PSA 72.92, QED 0.59
Compound (SMILES): Cc1ccc2c(OC3CCN(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: BSIMRAQOAKLGIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.48, ALogP 3.92, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): Cc1ccc2c(OCC3CCN(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: HKIASIHBZFIJOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 4.17, HBA 5, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): Cc1ccc2c(OC3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: GPSNGZQIELJYAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.51, ALogP 3.96, HBA 5, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): CN(C(=O)/C=C/c1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: VJGYEDILSGGSMK-NUINQRJCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(OC)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: UHHAJQVIKPJWKL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of TSPO (unknown origin)
Measurement: Ki = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 434.37, ALogP 5.51, HBA 4, HBD 0, PSA 46.84, QED 0.47
Compound (SMILES): CCCCN(C)C(=O)Cc1c(-c2ccc(OC)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: AGIAGHRFZKNHMN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of TSPO (unknown origin)
Measurement: Ki = 0.882 nM (pChEMBL 9.050000190734863)
Descriptors: MW 420.34, ALogP 5.12, HBA 4, HBD 0, PSA 46.84, QED 0.53
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: YVKJVUJRJJSJAZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 486.78
Compound (SMILES): O=C(O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: SUNHIPUUUZYMRU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 1026 nM (pChEMBL 5.989999771118164)
Descriptors: MW 440.49, ALogP 4.94, HBA 3, HBD 2, PSA 65.56, QED 0.55
Compound (SMILES): CCNC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: QBSITFVJIIPBDQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 467.56, ALogP 4.99, HBA 3, HBD 2, PSA 57.36, QED 0.49
Compound (SMILES): CCCNC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: IVCXXYAPUGLPQO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 481.59, ALogP 5.38, HBA 3, HBD 2, PSA 57.36, QED 0.43
Compound (SMILES): CC(C)NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: VLMQEJQNJJVDFP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 481.59, ALogP 5.38, HBA 3, HBD 2, PSA 57.36, QED 0.45
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(C#Cc3ccc[n+]([O-])c3)c2)c2ncccc2c1=O
InChIKey: JJWKQXNHYDJXKF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 65700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 422.44, ALogP 2.31, HBA 5, HBD 1, PSA 90.93, QED 0.31
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc4ccc(-c5ccc(O)cc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: OTRZIYCZOYEUAW-ZSGSMGMISA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to biotinylated human CD22-human IgG1 chimeric protein expressed in mouse J558LST6 cells by flow cytometry
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 802.78, ALogP -2.24, HBA 16, HBD 11, PSA 303.49, QED 0.07
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNCc4ccc(-c5ccc(O)cc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: QATDWUKLFZZIKB-GFYPMFDPSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Mus musculus
UniProt: P35329
Assay: Antagonist activity at mouse CD22 after 1 hr by competitive ELISA
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 774.77, ALogP -1.81, HBA 16, HBD 11, PSA 286.42, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1C(F)(F)F
InChIKey: OBLTUHUUKJQHRW-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescein labeled Bax peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 836.45, ALogP 8.99, HBA 8, HBD 2, PSA 84.99, QED 0.1
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: RLJOZRFWOFYEQE-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescein labeled Bax peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 742.32, ALogP 7.56, HBA 9, HBD 2, PSA 124.89, QED 0.05
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: ITFHGSGWNBNFCM-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescein labeled Bax peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 855.48, ALogP 7.65, HBA 11, HBD 2, PSA 137.36, QED 0.06
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@H](CCN(C)C)CSc1ccccc1
InChIKey: NTAMUMHGDBRIOA-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescein labeled Bax peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 782.48, ALogP 8.28, HBA 8, HBD 2, PSA 84.99, QED 0.1
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1
InChIKey: IGAMPBMZUPINSL-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescein labeled Bax peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 768.45, ALogP 7.97, HBA 8, HBD 2, PSA 84.99, QED 0.1
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1OC(F)(F)F
InChIKey: SQQCWAUDUKFTMP-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescein labeled Bax peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 852.45, ALogP 8.87, HBA 9, HBD 2, PSA 94.22, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1C#N
InChIKey: DKVXIGRNBOYGHE-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescein labeled Bax peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 793.46, ALogP 7.84, HBA 9, HBD 2, PSA 108.78, QED 0.1
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1C(=O)C(F)(F)F
InChIKey: QNCXHFNMOFGZBZ-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescein labeled Bax peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 864.46, ALogP 8.72, HBA 9, HBD 2, PSA 102.06, QED 0.07
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(C)(=O)=O
InChIKey: XUWHUZSSFRJMRF-PSXMRANNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescein labeled Bax peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 846.54, ALogP 7.38, HBA 10, HBD 2, PSA 119.13, QED 0.1