lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(C#N)c(-c3c[nH]c4cc(F)ccc34)n2)CC1
InChIKey: XVLIRDXMQGPGCW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by IMAP technology
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 407.45, ALogP 3.24, HBA 5, HBD 3, PSA 109.73, QED 0.62
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human recombinant PDE11A4 at 1 uM by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: GPWQCFMPPCQWRK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.48, ALogP 3.19, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): O=C(N1CCCc2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: KDDFVDYZIBZTGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor Q63R mutant
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 295.43, ALogP 4.18, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: ARMFMDYRYOKSOW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by IMAP technology
Measurement: IC50 = 1517 nM (pChEMBL 5.820000171661377)
Descriptors: MW 398.9, ALogP 3.88, HBA 4, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(C)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: UGZLJUFPCPHHSW-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 3.54, HBA 4, HBD 3, PSA 85.94, QED 0.65
Compound (SMILES): CCNC(=O)N1CCC(Nc2nccc(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: KAEBPVNZHCYYSN-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 8091 nM (pChEMBL 5.090000152587891)
Descriptors: MW 364.45, ALogP 3.23, HBA 4, HBD 3, PSA 85.94, QED 0.66
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)CC1
InChIKey: AWTKTGLFVCACHC-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 7723 nM (pChEMBL 5.110000133514404)
Descriptors: MW 399.89, ALogP 3.05, HBA 6, HBD 2, PSA 87.45, QED 0.7
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(Cl)c(-n3ccc4ccccc43)n2)CC1
InChIKey: NINIJRDUJSFATI-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.9, ALogP 3.68, HBA 5, HBD 2, PSA 75.08, QED 0.7
Compound (SMILES): CCNC(=O)N1CCC(Nc2nccc(-c3cnc4ccccn34)n2)CC1
InChIKey: WWHNHBJMWMVKHQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by IMAP technology
Measurement: IC50 = 4219 nM (pChEMBL 5.380000114440918)
Descriptors: MW 365.44, ALogP 2.4, HBA 6, HBD 2, PSA 87.45, QED 0.74
Compound (SMILES): CCNC(=O)N1CCC(Nc2nccc(-n3ccc4ccccc43)n2)CC1
InChIKey: JTBIKPSVKQZGLW-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 29891 nM (pChEMBL 4.519999980926514)
Descriptors: MW 364.45, ALogP 3.03, HBA 5, HBD 2, PSA 75.08, QED 0.75
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: WUFVFWHZRSJNAV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by IMAP technology
Measurement: IC50 = 2483 nM (pChEMBL 5.610000133514404)
Descriptors: MW 384.87, ALogP 3.49, HBA 4, HBD 3, PSA 85.94, QED 0.64
Compound (SMILES): CCNC(=O)N1CC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: JOEVFNUJASIMNC-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 4272 nM (pChEMBL 5.369999885559082)
Descriptors: MW 370.84, ALogP 3.1, HBA 4, HBD 3, PSA 85.94, QED 0.66
Compound (SMILES): CCNC(=O)N1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: YTPKEJXVUUNXRA-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by IMAP technology
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 398.9, ALogP 3.88, HBA 4, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): CNC(=O)CN1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: JMOMBPSAYLGZAN-ZDUSSCGKSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 14667 nM (pChEMBL 4.829999923706055)
Descriptors: MW 398.9, ALogP 2.9, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CCNC(=O)N1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: YTPKEJXVUUNXRA-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by IMAP technology
Measurement: IC50 = 1264 nM (pChEMBL 5.900000095367432)
Descriptors: MW 398.9, ALogP 3.88, HBA 4, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): CNC(=O)CN1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: JMOMBPSAYLGZAN-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by IMAP technology
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 398.9, ALogP 2.9, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CNC(=O)CN1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: YJIHRITUIVWNPX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by IMAP technology
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 398.9, ALogP 2.9, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CN(C)C(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: HYNZVOLLNHBFQJ-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 398.9, ALogP 3.84, HBA 4, HBD 2, PSA 77.15, QED 0.7
Compound (SMILES): CN1CCN(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1
InChIKey: FBMRMTHKZVMVDV-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 453.98, ALogP 3.52, HBA 5, HBD 2, PSA 80.39, QED 0.63
Compound (SMILES): CC(=O)NCC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: JDOKMDILBRSOLL-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 1938 nM (pChEMBL 5.710000038146973)
Descriptors: MW 426.91, ALogP 2.82, HBA 5, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): CNCC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: BKBYGIARQARTNG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by IMAP technology
Measurement: IC50 = 2672 nM (pChEMBL 5.570000171661377)
Descriptors: MW 398.9, ALogP 2.9, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CN(C)CC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: RJVBVUWFYMRHRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by IMAP technology
Measurement: IC50 = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 412.93, ALogP 3.24, HBA 5, HBD 2, PSA 77.15, QED 0.67
Compound (SMILES): CC1CCN(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1
InChIKey: KXNZPASCSDMHFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by IMAP technology
Measurement: IC50 = 1895 nM (pChEMBL 5.71999979019165)
Descriptors: MW 452.99, ALogP 5.01, HBA 4, HBD 2, PSA 77.15, QED 0.59
Compound (SMILES): CC1CCN(NC(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1
InChIKey: XQLINAVACFUFEH-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 468.01, ALogP 4.51, HBA 5, HBD 3, PSA 89.18, QED 0.52
Compound (SMILES): CCNC(=O)N1CCC(Nc2nccc(-c3c(C(C)C)[nH]c4ccccc34)n2)CC1
InChIKey: GLLVHHZWPVUNED-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of cJun translocation in IL-1-beta-stimulated A549 cells
Measurement: IC50 = 21160 nM (pChEMBL 4.670000076293945)
Descriptors: MW 406.53, ALogP 4.35, HBA 4, HBD 3, PSA 85.94, QED 0.59
Compound (SMILES): CCNC(=O)N1CCC(Nc2nccc(-c3c(-c4ccccc4)[nH]c4ccccc34)n2)CC1
InChIKey: ZYWJPJYYTUCZHN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by IMAP technology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.55, ALogP 4.9, HBA 4, HBD 3, PSA 85.94, QED 0.41
Compound (SMILES): C=C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: RRDYXHHANIMNOJ-RBZZARIASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human recombinant ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 302.46, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): C/C=C\[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: IPSPNXNCRNDAPA-JLINITQHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C=C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: QIMSMVYRWNZWBL-RABCQHRBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.44, ALogP 4.05, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): C=CC[C@@H]1C2=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C=C)CC[C@@H]1O
InChIKey: FFAZSAAUQAPBJT-NJRYMHDPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human recombinant ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.52, ALogP 4.64, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC=C[C@]43CC[C@@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: WCUZTHQKZLCKKU-ZXCCYJNTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 314.47, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@H]4[C@H]5CCC[C@]43CC[C@@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: RVZRQANWKGYGJQ-ZMUHBEBRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 318.5, ALogP 4.14, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): COCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: ZKHOXOSYKYODTH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R by HTRF assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 455.54, ALogP 4.72, HBA 5, HBD 2, PSA 76.24, QED 0.36
Compound (SMILES): COCCOCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: MBCSWJAXGYYUOD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R by HTRF assay
Measurement: IC50 = 1271 nM (pChEMBL 5.900000095367432)
Descriptors: MW 499.59, ALogP 4.74, HBA 6, HBD 2, PSA 85.47, QED 0.23
Compound (SMILES): COC(=O)C(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: SUSFJVCPEPRLCX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 469.52, ALogP 4.25, HBA 6, HBD 2, PSA 93.31, QED 0.23
Compound (SMILES): CCOC(=O)CC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: MKTIGUPWZDQDGK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R by HTRF assay
Measurement: IC50 = 2975 nM (pChEMBL 5.53000020980835)
Descriptors: MW 497.58, ALogP 5.03, HBA 6, HBD 2, PSA 93.31, QED 0.19
Compound (SMILES): CN1CCN(CC(=O)Nc2cccc3c2Cc2c-3n[nH]c2-c2csc(C#CCOc3ccccc3)c2)CC1
InChIKey: OPPRLSONSGULSP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 523.66, ALogP 4.33, HBA 6, HBD 2, PSA 73.49, QED 0.32
Compound (SMILES): CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: BZXULBWGROURAF-IKNLXHIFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in baculovirus infected sf21 cells assessed as decrease in PGE2 formation using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by LC-MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@]43CC[C@@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: UVRSJXSWWHQAGL-SMTUCEMLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 302.46, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@]43CC[C@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: UVRSJXSWWHQAGL-QZTVOOIMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 302.46, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H]5CC[C@@]43CCO5)[C@@H]1CC[C@@H]2O
InChIKey: UVHWUYOWAZPFNN-NPBKEMFKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.46, ALogP 4.08, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@@H]5C(=O)CC[C@@]43C[C@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: NOOXMSAWFFPGAB-KVLWCCCJSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human recombinant ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.44, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@@H]5C(=O)CC[C@@]43C[C@@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: NOOXMSAWFFPGAB-WNGLNPKMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.44, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC4C5=CC(=O)CC[C@@]53C[C@H]4O)[C@@H]1CC[C@@H]2O
InChIKey: UUZZJVHPOGIHNG-JYGRZSPBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.44, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H]5CC[C@@]43CC(=O)O5)[C@@H]1CC[C@@H]2O
InChIKey: OWEPYNBKZRBVME-JYLNUJPASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.44, ALogP 3.61, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@]43CCC5=O)[C@@H]1CC[C@@H]2O
InChIKey: PFBVJMDFINYAJU-GXPUXGCPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.44, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(NS(=O)(=O)c2ccccc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: DCONMFFSKIZACM-BOKRKPFNSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in SF9 cells
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 462.55, ALogP 1.56, HBA 5, HBD 2, PSA 112.81, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: VWNSRUIIDNVZPN-OVXWWNFRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in SF9 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 490.6, ALogP 1.89, HBA 5, HBD 1, PSA 104.02, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)N(C)c2ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: FULZQLOXVUCLHA-QOXGANSBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in SF9 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 454.55, ALogP 2.34, HBA 4, HBD 1, PSA 86.95, QED 0.73
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(N(C)C(=O)c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: KEMZMVSLNSKJNB-PSLBYKFTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in SF9 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 458.51, ALogP 2.17, HBA 4, HBD 1, PSA 86.95, QED 0.72
Compound (SMILES): C[C@@H](c1ccc(N(C)C(=O)c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: SIMGLNUVLFUZJE-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in SF9 cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 401.46, ALogP 3.1, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: GESQYJAAULOVER-GEUPQXMHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 after 15 mins by continuous fluorescent assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 364.42, ALogP 0.71, HBA 4, HBD 2, PSA 95.74, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: IXRVDPVECAMYGS-YGXWFPJOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 after 15 mins by continuous fluorescent assay
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 307.37, ALogP 1.65, HBA 3, HBD 2, PSA 75.43, QED 0.89
Compound (SMILES): CC(=O)N(C)c1ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: DINMLGRFKXWTOX-BDURURIASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in SF9 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 378.45, ALogP 0.74, HBA 4, HBD 1, PSA 86.95, QED 0.82
Compound (SMILES): CC(=O)N(C)c1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: MRYZFDCGUDMFIO-PKODKHHRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in SF9 cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 321.4, ALogP 1.67, HBA 3, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): Cl.N[C@H](C(=O)N1CC[C@H](F)C1)C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: AHSLUCGXSOQBKT-MEASGTRMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of cardiac hERG
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 419.47, ALogP 1.7, HBA 4, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): CN(C)C(=O)[C@@H](C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: CTJQEVSYGBFELN-CYCYLAOFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 504.58, ALogP 1.4, HBA 5, HBD 2, PSA 112.81, QED 0.58
Compound (SMILES): C[C@@H](C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: SSJWNUXYAWJNSH-OGZDXTKKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 447.52, ALogP 2.34, HBA 4, HBD 2, PSA 92.5, QED 0.7
Compound (SMILES): CN(C)C(=O)[C@@H](C1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: KJUADZOFIOFFDS-QHFFDDKCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 552.59, ALogP 2.02, HBA 6, HBD 2, PSA 122.04, QED 0.48
Compound (SMILES): C[C@@H](C1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: GMMGPZXUOPZPNS-QXYSRPRQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 495.54, ALogP 2.96, HBA 5, HBD 2, PSA 101.73, QED 0.57
Compound (SMILES): CN(C)C(=O)[C@@H](C1CCC(N(C)C(=O)c2cccc(F)c2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: GCLBQCNQEWDNKF-YBBJJKRYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.56, ALogP 2.06, HBA 4, HBD 1, PSA 86.95, QED 0.7
Compound (SMILES): C[C@@H](C1CCC(N(C)C(=O)c2cccc(F)c2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: STEJFOMUMNPOJT-VGHUEMAXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 407.51, ALogP 2.99, HBA 3, HBD 1, PSA 66.64, QED 0.82
Compound (SMILES): COc1ccc(C(=O)NC2CCC([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)CC2)cc1.Cl
InChIKey: MXQRHRALNYCLAX-WFEVUFNZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 405.51, ALogP 2.52, HBA 4, HBD 2, PSA 84.66, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N(C)C2CCC([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)CC2)cc1.Cl
InChIKey: FIYXBPHSDDBTIA-UBFWKJJLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 419.54, ALogP 2.86, HBA 4, HBD 1, PSA 75.87, QED 0.77
Compound (SMILES): CC(=O)N(C)C1CCC([C@H](C(=O)N(C)C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1.Cl
InChIKey: WJFVMOVUOJLPSL-QASVYFJGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 384.5, ALogP 0.63, HBA 4, HBD 1, PSA 86.95, QED 0.75
Compound (SMILES): CC(=O)N(C)C1CCC([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1.Cl
InChIKey: ILKWIICWNCOHIV-AWCXNFNGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 327.44, ALogP 1.56, HBA 3, HBD 1, PSA 66.64, QED 0.85
Compound (SMILES): C[C@@H](C1CCC(N(C)C(=O)C2CC2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
InChIKey: DRMUQMMLDVXKGM-YMBIKIKRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 353.48, ALogP 1.95, HBA 3, HBD 1, PSA 66.64, QED 0.82
Compound (SMILES): O=C(NO)C(c1ccccc1)c1ccccc1
InChIKey: OFSBBVCLWMCGNY-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC4 (612-1034) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 227.26, ALogP 2.32, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(OC(F)(F)F)c3)ccc2C)n1
InChIKey: CLLIAZGFVKRLRZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation in EA.hy926 cells after 2.5 hrs
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 496.45, ALogP 5.23, HBA 8, HBD 2, PSA 111.15, QED 0.36
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(-n4cccc4)c3)ccc2C)n1
InChIKey: DHZLFQDEWDADBD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation in EA.hy926 cells after 2.5 hrs
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.53, ALogP 5.12, HBA 8, HBD 2, PSA 106.85, QED 0.34
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)ccc2C)n1
InChIKey: GHRNBCMJJKMYNR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation in EA.hy926 cells after 2.5 hrs
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 528.47, ALogP 5.57, HBA 8, HBD 2, PSA 111.15, QED 0.27
Compound (SMILES): CNc1cc(-c2cccnc2Oc2cc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)ccc2C)ccn1
InChIKey: BOECRTNECUVVNV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation in EA.hy926 cells after 2.5 hrs
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 526.49, ALogP 6.78, HBA 6, HBD 2, PSA 85.37, QED 0.23
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIKey: ZQCPJAZKZATEMD-HNAYVOBHSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 502.96, ALogP 2.61, HBA 6, HBD 4, PSA 151.06, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@H]3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: GHIFQOQBENAQBR-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 404.43, ALogP 2.66, HBA 5, HBD 3, PSA 109.42, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)CC[C@H]3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: MKDLVNDURLPYMP-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 418.45, ALogP 3.05, HBA 5, HBD 3, PSA 109.42, QED 0.51
Compound (SMILES): N=C(N)N1CCCC(C(CS)C(=O)O)C1
InChIKey: HNBJSRXHGCYXNR-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of porcine pancreatic carboxypeptidase B
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 231.32, ALogP 0.22, HBA 3, HBD 4, PSA 90.41, QED 0.32
Compound (SMILES): O=C(O)C(CS)C1CCCNC1
InChIKey: ZEKJYPSRDZCIDP-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of porcine pancreatic carboxypeptidase B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 189.28, ALogP 0.62, HBA 3, HBD 3, PSA 49.33, QED 0.57
Compound (SMILES): N=C(N)Nc1cccc(C(CS)C(=O)O)c1
InChIKey: YHBCRXAIIVZWEW-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of porcine pancreatic carboxypeptidase B
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 239.3, ALogP 1.09, HBA 3, HBD 5, PSA 99.2, QED 0.31
Compound (SMILES): O=C(O)C(CS)CC1CCCNC1
InChIKey: XILWRBHKVRYWMD-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of porcine pancreatic carboxypeptidase B
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 203.31, ALogP 1.01, HBA 3, HBD 3, PSA 49.33, QED 0.6
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)O)c2C#N)cc1
InChIKey: SXFYSRMCZRZBKE-MRXNPFEDSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 455.49, ALogP 5.86, HBA 5, HBD 2, PSA 95.24, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)CC3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: GHIFQOQBENAQBR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 404.43, ALogP 2.66, HBA 5, HBD 3, PSA 109.42, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@@H]3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: GHIFQOQBENAQBR-IBGZPJMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 404.43, ALogP 2.66, HBA 5, HBD 3, PSA 109.42, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)CC3NC(=O)N(C)C3=O)cc2)c2ccccc2n1
InChIKey: XTOUSIOCVVYRQR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 418.45, ALogP 3, HBA 5, HBD 2, PSA 100.63, QED 0.6
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)CC3C(=O)NC(=O)N3C)cc2)c2ccccc2n1
InChIKey: LGAMIUMXRWOVGN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 418.45, ALogP 3, HBA 5, HBD 2, PSA 100.63, QED 0.6
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC[C@H]3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: PFPQINANHHJKFH-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 404.43, ALogP 2.06, HBA 5, HBD 3, PSA 109.42, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC(C)C3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: RWKNBRIIHLUCGT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 418.45, ALogP 2.45, HBA 5, HBD 3, PSA 109.42, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: UEOYACNTKVVWRI-HFZDXXHNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 458.52, ALogP 3.83, HBA 5, HBD 3, PSA 109.42, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: UEOYACNTKVVWRI-QFQXNSOFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 458.52, ALogP 3.83, HBA 5, HBD 3, PSA 109.42, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SSOHCNKODIJGFS-XHCCPWGMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 472.55, ALogP 4.22, HBA 5, HBD 3, PSA 109.42, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@H]3CCCC[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SSOHCNKODIJGFS-WINIVTDRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 472.55, ALogP 4.22, HBA 5, HBD 3, PSA 109.42, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: FXJADKGLMYYRPW-AJTFRIOCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 472.55, ALogP 4.22, HBA 5, HBD 3, PSA 109.42, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SXQXJOREJVFQQR-ATIYNZHBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 458.52, ALogP 3.37, HBA 5, HBD 3, PSA 109.42, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SXQXJOREJVFQQR-BKMJKUGQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 458.52, ALogP 3.37, HBA 5, HBD 3, PSA 109.42, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: UTQFFMUHRGYGFM-YIXXDRMTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 472.55, ALogP 3.76, HBA 5, HBD 3, PSA 109.42, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)CC34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: BNMNXPAFKBDIBX-WIZGVZBGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 545.6, ALogP 3.05, HBA 7, HBD 3, PSA 138.96, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNCC34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: CVQRCKDPFUCDTJ-CGHJUBPDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 445.48, ALogP 1.4, HBA 6, HBD 4, PSA 121.45, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccccc1CCc1ccccc1
InChIKey: XGSWAPNRKGOSKD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.38, ALogP 4.27, HBA 2, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: YVXGRBGGZCGCQZ-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 586.01, ALogP 4.64, HBA 6, HBD 1, PSA 114.45, QED 0.4
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): Cc1ccc(Oc2ccc(F)cc2CN(C)C)c(N)c1
InChIKey: RFEHSKWKBMZDQP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human cloned SERT expressed in HEK293 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 274.34, ALogP 3.57, HBA 3, HBD 1, PSA 38.49, QED 0.87
Compound (SMILES): CN(C)CC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: JIEPFEWJSJUYOR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of BFC substrate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 432.96, ALogP 4.43, HBA 7, HBD 2, PSA 96.22, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cnc(NCc2ccccc2Cl)nc1NCC1CCNCC1
InChIKey: COCZJEZLXFFSJJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of BFC substrate
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.85, ALogP 3.06, HBA 7, HBD 3, PSA 105.01, QED 0.5
Compound (SMILES): Brc1ccc2cn[nH]c2c1
InChIKey: WMKDUJVLNZANRN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to human DYRK1A (127 to 485 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 197.03, ALogP 2.33, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): Clc1ccc2cn[nH]c2c1
InChIKey: VUZQHUVRBPILAX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to human DYRK1A (127 to 485 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 180000 nM (pChEMBL 3.75)
Descriptors: MW 152.58, ALogP 2.22, HBA 1, HBD 1, PSA 28.68, QED 0.62
Compound (SMILES): COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=NCCS2)c(OC)c1
InChIKey: NHFIAAAMCYVRIW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.45, ALogP 3.34, HBA 7, HBD 1, PSA 81.26, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Tested to inhibit the conversion of [3H]L-arginine to [3H]L-citrulline catalyzed by neuronal NOS from rat cerebellum.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)O
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 174.2, ALogP -1.34, HBA 3, HBD 5, PSA 125.22, QED 0.2
Compound (SMILES): COc1cc(N2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1
InChIKey: WTVQMTFZYWXSRS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 487.56, ALogP 4.94, HBA 6, HBD 0, PSA 71.55, QED 0.4
Compound (SMILES): O=C1N/C(=C\c2ccc(CN3CCCC3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIKey: YBQBUHQJMXMCKL-BWAHOGKJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 5.17, HBA 4, HBD 1, PSA 61.88, QED 0.43
Compound (SMILES): NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: OHOPDRRPSWGLIL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 3.55, HBA 5, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc1
InChIKey: KAZMQKPLIPWQNO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 574.73, ALogP 7.17, HBA 6, HBD 2, PSA 84.31, QED 0.22
Compound (SMILES): NC1CN(c2cc(-c3cccc(C(=O)O)c3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: PAEWYHLNDGOPKM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 414.39, ALogP 3.19, HBA 5, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): NC1CN(c2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: SDCAYDSIXAYUNR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 519.55, ALogP 2.51, HBA 7, HBD 1, PSA 101.65, QED 0.52
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)ncn2)c1
InChIKey: OAWGQHXWGXOUKV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 448.47, ALogP 2.9, HBA 6, HBD 1, PSA 89.18, QED 0.62
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ncnc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)n2)c1
InChIKey: UNKYYGBTNCKVGW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 449.46, ALogP 2.29, HBA 7, HBD 1, PSA 102.07, QED 0.61
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](C)CC[C@H]2CCCO)c(O)c1
InChIKey: SUYPZIRZCXPMMW-TXTKFYIRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.61, ALogP 6.93, HBA 2, HBD 2, PSA 40.46, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCCCC1
InChIKey: WORIMYADZQJWOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 410.5, ALogP 3.94, HBA 5, HBD 0, PSA 76.57, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: ZWVXCARJWQKEEI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.47, ALogP 2.48, HBA 7, HBD 0, PSA 95.03, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCC1
InChIKey: NPWWBOWOGILZMA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.44, ALogP 3.03, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: ZHKNLJLMDFQVHJ-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 490.56, ALogP 5.55, HBA 7, HBD 1, PSA 94.26, QED 0.24
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: AULXVGJBLMFJCV-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 340.47, ALogP 5.41, HBA 2, HBD 0, PSA 27.03, QED 0.64