lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(Cl)s1
InChIKey: DEOMFWBIPHAVQN-YSZBQJHXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P06537
Assay: GR-mediated transrepression of IL-6 in peritoneal exudate cells harvested from C57BI/6 mice
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 428.96, ALogP 6.21, HBA 4, HBD 1, PSA 38.05, QED 0.54
Compound (SMILES): NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: UOZODPSAJZTQNH-LSWIJEOBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.63, ALogP -8.86, HBA 19, HBD 13, PSA 347.32, QED 0.11
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SBUJHOSQTJFQJX-NOAMYHISSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.5, ALogP -7.29, HBA 15, HBD 11, PSA 282.61, QED 0.17
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cc2ccccc2s1
InChIKey: JDLFGDLBJAKKML-XCRWMPKNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: GR-mediated transrepression of IL-6 in human A549 lung carcinoma cells
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 444.58, ALogP 6.71, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1)OC1CN2CCC1CC2
InChIKey: JEPJAGMRBZWMCT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to human BChE assessed as inhibition constant
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 246.31, ALogP 2.33, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): NS(=O)(=O)NO
InChIKey: FZTCJYJKHSXPEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 112.11, ALogP -1.83, HBA 3, HBD 3, PSA 92.42, QED 0.35
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)c1cccc(C(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YZYVVJVNDAWVKA-NCRNUEESSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of Matrix metalloprotease-14 in MMPi assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 945.09, ALogP 5.07, HBA 12, HBD 6, PSA 250.08, QED 0.04
Compound (SMILES): CC(C)CCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1ccc2ccccc2c1
InChIKey: GAOAEFJXSDPDRH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant towards bovine trypsin
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 423.56, ALogP 5.97, HBA 2, HBD 2, PSA 70.18, QED 0.28
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)cc1
InChIKey: FGZIONRFHVNRJB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR2 by HTRF method
Measurement: IC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 537.47, ALogP 6.95, HBA 6, HBD 3, PSA 115.3, QED 0.21
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H]1CCCc2ccccc21)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: SDWKGFZATWAOLK-LEOXJPRUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against human cathepsin L by fluorescence assay using 5 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 436.55, ALogP 4.8, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): CCCC[C@H](NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: QFJGHQXICGBKTL-GFAXYUDLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against human cathepsin L by fluorescence assay using 5 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 440.58, ALogP 4.54, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3c(s2)CN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)CC3)cc1
InChIKey: BIPJVYPAHKNMIF-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 491.59, ALogP 3.34, HBA 6, HBD 1, PSA 93.36, QED 0.57
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2ccc(C(=O)c3c(F)cccc3F)c(N)n2)cc1
InChIKey: WFBVMRMNIMMRCE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.45, ALogP 3.17, HBA 6, HBD 2, PSA 105.39, QED 0.58
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H]1CCc2ccccc21)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: DQSSVNLGIWUXRQ-WTNAPCKOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against human cathepsin L by fluorescence assay using 5 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 422.53, ALogP 4.41, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CCCC[C@H](NC(=O)OC1C2(C)CCC(C2)C1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: JKRUSRGXYHQECR-MKMBBUPXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against human cathepsin L by fluorescence assay using 5 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 442.6, ALogP 4.93, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)NCC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: CPDXLXNCBNKLMG-UWWQBHOKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against human cathepsin L by fluorescence assay using 5 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 417.51, ALogP 2.24, HBA 5, HBD 3, PSA 113.6, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)OC1C[C@H](C)C[C@@H](C)C1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: ZXHXXGCJLDYHEB-IKVWTGGYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against human cathepsin L by fluorescence assay using 5 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 416.56, ALogP 4.54, HBA 4, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): CC1CCCCN1CCCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1cccc2ccccc12
InChIKey: SVOKPCHDCYMYDC-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition constant towards human coagulation factor VII
Measurement: Ki = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 492.67, ALogP 6.18, HBA 3, HBD 2, PSA 73.42, QED 0.23
Compound (SMILES): Cn1nc2c(c1C(F)(F)C(F)(F)F)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: UZZQTYSAGWOFHA-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.37, ALogP 3.2, HBA 4, HBD 1, PSA 64.15, QED 0.71
Compound (SMILES): CSc1ccc(-c2nc3c(s2)CN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)CC3)cc1
InChIKey: DIBSNMAGIMNXLS-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 459.59, ALogP 4.66, HBA 5, HBD 1, PSA 59.22, QED 0.55
Compound (SMILES): OC(CNCc1ccccc1OCc1ccccc1)c1cc(Br)cs1
InChIKey: WYXMCHIEHJQNKM-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P43819
Assay: Inhibitory concentration against Haemophilus influenzae Phenylalanyl-tRNA synthetase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 418.36, ALogP 4.91, HBA 4, HBD 2, PSA 41.49, QED 0.55
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)OCC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: HYVXUIONWPXUDB-UWWQBHOKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against human cathepsin L by fluorescence assay using 5 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 418.49, ALogP 2.67, HBA 6, HBD 2, PSA 110.8, QED 0.47
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)c2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: YHOZNOCZDGPQFN-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.46, ALogP 3.35, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nc(C3CC3)oc2C1)Cc1cc(F)ccc1F
InChIKey: PNSBKUPVYFGFQD-CQSZACIVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 361.39, ALogP 2.68, HBA 4, HBD 1, PSA 72.36, QED 0.89
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C[C@H](C)C[C@H](C)C1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: ZXHXXGCJLDYHEB-QIYLELGZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against human cathepsin L by fluorescence assay using 5 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 416.56, ALogP 4.54, HBA 4, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)CCCNC(=O)c1cccc(C(=O)NCCCC(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: QTGQZAQZBAEHLR-URZIEALYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of p-aminophenylmercuric acetate activated human rheumatoid synovial fibroblast MMP-1 pretreated for 4 hrs followed by Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 fluorogenic substrate addition measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1115.3
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1
InChIKey: MIJYXULNPSFWEK-FQRDBSNUSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): OC(CNCc1ccccc1OCc1nc2ccccc2[nH]1)c1cc(Br)cs1
InChIKey: IPWNCKFFJZRKSJ-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P43819
Assay: Inhibitory concentration against Haemophilus influenzae Phenylalanyl-tRNA synthetase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.38, ALogP 4.79, HBA 5, HBD 3, PSA 70.17, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)OC1CC2CCC1C2)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: HMVXEHSUUNUEBL-BEMVKYSYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against human cathepsin L by fluorescence assay using 5 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.52, ALogP 3.91, HBA 4, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ccc1C(=O)c1c(F)cccc1F
InChIKey: CCHCEDJEDOOBOI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory concentration against epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.4, ALogP 2.56, HBA 6, HBD 3, PSA 128.17, QED 0.56
Compound (SMILES): CC(C)CCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1cccc2ccccc12
InChIKey: MDPNAJSOXUUCRL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant towards bovine trypsin
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 423.56, ALogP 5.97, HBA 2, HBD 2, PSA 70.18, QED 0.28
Compound (SMILES): Cn1nc(C(F)(F)F)c2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: YRORWTLDPCLKPS-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 402.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)N1CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C1)Cc1cc(F)ccc1F
InChIKey: CAQMKMNMFLNEDL-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 481.49, ALogP 4.95, HBA 4, HBD 1, PSA 59.22, QED 0.52
Compound (SMILES): COc1ccc(CCN(Cc2ccc3ccc(C(=N)N)cc3c2)C(=O)c2cccc3ccccc23)cc1OC
InChIKey: JMYLAWWVHLJYJL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant towards bovine trypsin
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 517.63, ALogP 6.18, HBA 4, HBD 2, PSA 88.64, QED 0.18
Compound (SMILES): Cn1nc2c(c1C(F)(F)F)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: DXPLWSRNTJOVFI-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(C3CC3)n[nH]c2C1)Cc1cc(F)ccc1F
InChIKey: WEALCGSKAOFUDP-CQSZACIVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 360.41, ALogP 2.41, HBA 3, HBD 2, PSA 75.01, QED 0.86
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCc3c[nH]cn3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: BFXZEJARMWTQJO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant towards bovine trypsin
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 447.54, ALogP 4.89, HBA 3, HBD 3, PSA 98.86, QED 0.24
Compound (SMILES): N[C@@H](CC(=O)N1CCc2oc(C3CC3)nc2C1)Cc1cc(F)ccc1F
InChIKey: UDXLNEJSRGJBIP-CQSZACIVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.39, ALogP 2.68, HBA 4, HBD 1, PSA 72.36, QED 0.89
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nc(-c3ccc(C(F)(F)F)cc3)sc2C1)Cc1cc(F)ccc1F
InChIKey: OENSSLQGRGWSLQ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 481.49, ALogP 4.95, HBA 4, HBD 1, PSA 59.22, QED 0.52
Compound (SMILES): CN1CCCC1CCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1cccc2ccccc12
InChIKey: DQNLQLNKDWCSDB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant towards bovine trypsin
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 464.61, ALogP 5.4, HBA 3, HBD 2, PSA 73.42, QED 0.28
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nn(CC(F)(F)F)c(C(F)(F)F)c2C1)Cc1cc(F)ccc1F
InChIKey: IIIUOGQBWUGOHS-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.36, ALogP 3.59, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCc3ccccn3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: CJAWEOGUOUPXIB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant towards bovine trypsin
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.57, ALogP 5.56, HBA 3, HBD 2, PSA 83.07, QED 0.25
Compound (SMILES): Cc1c2c(nn1-c1ccc(F)cc1)CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: NSQJUUYMGHASTO-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 428.46, ALogP 3.44, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): CN1CCN(CCCN(Cc2ccc3ccc(C(=N)N)cc3c2)C(=O)c2cccc3ccccc23)CC1
InChIKey: WXYPSKYUXBLDDI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant towards bovine trypsin
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 493.66, ALogP 4.56, HBA 4, HBD 2, PSA 76.66, QED 0.28
Compound (SMILES): Cn1nc2c(c1-c1ccc(F)cc1)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: GRHMRHNIZJJFEZ-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.46, ALogP 3.35, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCc2n[nH]c(C(F)(F)F)c2C1)Cc1cc(F)ccc1F
InChIKey: JPHOAWUKOBXEQB-LLVKDONJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 388.34, ALogP 2.55, HBA 3, HBD 2, PSA 75.01, QED 0.79
Compound (SMILES): Cc1nc2c(s1)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: BOOKRVRRHIOXGW-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.42, ALogP 2.57, HBA 4, HBD 1, PSA 59.22, QED 0.92
Compound (SMILES): N[C@@H](CC(=O)N1CCc2n[nH]c(-c3ccc(F)cc3)c2C1)Cc1cc(F)ccc1F
InChIKey: OZNXZBJJNMKGAB-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.43, ALogP 3.34, HBA 3, HBD 2, PSA 75.01, QED 0.67
Compound (SMILES): COc1cccc(C(=O)N2CCCC2)c1OCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: HYAZLEWRQQTIKR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In vitro inhibitory concentration against displacement of 35[S] MK-499 binding to hERG channel expressed in HEK293 cells
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 428.94, ALogP 5.29, HBA 5, HBD 0, PSA 51.66, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCc2sc(C(F)(F)F)nc2C1)Cc1cc(F)ccc1F
InChIKey: QFRBMPGOAHESTA-LLVKDONJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.39, ALogP 3.28, HBA 4, HBD 1, PSA 59.22, QED 0.79
Compound (SMILES): O=C(COP(=O)(O)O)NO
InChIKey: BAXHHWZKQZIJID-UHFFFAOYSA-N
Target: Triosephosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P60174
Assay: Inhibition of triosephosphate isomerase
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 171.04, ALogP -1.4, HBA 4, HBD 4, PSA 116.09, QED 0.24
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCCN3CCOCC3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: GHXTWARRZXHEMQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant towards bovine trypsin
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 480.61, ALogP 4.64, HBA 4, HBD 2, PSA 82.65, QED 0.28
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCC[n+]3cc[nH]c3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: DXHIHLHABLPFQM-UHFFFAOYSA-O
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant towards bovine trypsin
Measurement: Ki = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 462.58, ALogP 4.63, HBA 2, HBD 3, PSA 89.85, QED 0.18
Compound (SMILES): Cn1nc(C(F)(F)C(F)(F)F)c2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: LLHCCPGFNMJEGP-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.37, ALogP 3.2, HBA 4, HBD 1, PSA 64.15, QED 0.71
Compound (SMILES): Cn1nc(C(F)(F)F)c2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: QSAFZHITNVPHCE-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nc(-c3ccc(F)cc3)sc2C1)Cc1cc(F)ccc1F
InChIKey: LRGMUQFAJNIPGS-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 431.48, ALogP 4.07, HBA 4, HBD 1, PSA 59.22, QED 0.66
Compound (SMILES): CCCCCCCCCC(=O)N(CCN(C)C)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIKey: WGBOXIHUWKAPDU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) assessed as reduction in CXCL11 induced calcium flux by FLIPR method
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 508.68, ALogP 6.12, HBA 5, HBD 0, PSA 58.44, QED 0.25
Compound (SMILES): Cn1nc2c(c1C(F)(F)F)CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: UTKCGBOLBDRCJE-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3c(s2)CCN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)C3)cc1
InChIKey: QHCYILPLUYIKNG-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.59, ALogP 3.34, HBA 6, HBD 1, PSA 93.36, QED 0.57
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(c(C(F)(F)F)nn2CC(F)(F)F)C1)Cc1cc(F)ccc1F
InChIKey: QUTYSRGNWJBZBW-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.36, ALogP 3.59, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(noc2C(F)(F)F)C1)Cc1cc(F)ccc1F
InChIKey: LQNXSVUCRBBYHQ-LLVKDONJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 389.32, ALogP 2.82, HBA 4, HBD 1, PSA 72.36, QED 0.82
Compound (SMILES): Cc1[nH]nc2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: ZYRUBMCAAIDPFJ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 334.37, ALogP 1.84, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCc3ccc(F)cc3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: CLXKYXAYHMUEJC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant towards bovine trypsin
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.57, ALogP 6.3, HBA 2, HBD 2, PSA 70.18, QED 0.21
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: WTERGPOYKAATRS-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 428.46, ALogP 3.44, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCCc2n[nH]c(C(F)(F)F)c21)Cc1cc(F)ccc1F
InChIKey: BTGOECKMNYMNRJ-LLVKDONJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.34, ALogP 2.95, HBA 3, HBD 2, PSA 75.01, QED 0.79
Compound (SMILES): N[C@@H](CC(=O)N1CCc2n[nH]c(C(F)(F)C(F)(F)F)c2C1)Cc1cc(F)ccc1F
InChIKey: VLKUCSKVQBSYBF-LLVKDONJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.35, ALogP 3.19, HBA 3, HBD 2, PSA 75.01, QED 0.7
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCCc3ccccc3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: XGKMQXPFXMMKBL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant towards bovine trypsin
Measurement: Ki = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 471.6, ALogP 6.55, HBA 2, HBD 2, PSA 70.18, QED 0.2
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nc(C(F)(F)F)sc2C1)Cc1cc(F)ccc1F
InChIKey: ZWPWEEACRDLJJC-LLVKDONJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 405.39, ALogP 3.28, HBA 4, HBD 1, PSA 59.22, QED 0.79
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(n[nH]c2C(F)(F)F)C1)Cc1cc(F)ccc1F
InChIKey: KVRMYQSOYRIRJG-LLVKDONJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 388.34, ALogP 2.55, HBA 3, HBD 2, PSA 75.01, QED 0.79
Compound (SMILES): N[C@@H](CC(=O)N1CCc2noc(C(F)(F)F)c2C1)Cc1cc(F)ccc1F
InChIKey: BNDMRIWJLYREJU-LLVKDONJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.32, ALogP 2.82, HBA 4, HBD 1, PSA 72.36, QED 0.82
Compound (SMILES): N[C@@H](CC(=O)N1CCc2sc(-c3ccc(F)cc3)nc2C1)Cc1cc(F)ccc1F
InChIKey: KKNZZTXSARZPFZ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 431.48, ALogP 4.07, HBA 4, HBD 1, PSA 59.22, QED 0.66
Compound (SMILES): O=C(c1ccccc1OCc1csc(-c2ccc(Cl)cc2)n1)N1CCCC1
InChIKey: SMZGEEUBHKHSFJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In vivo inhibitory concentration against displacement of 35[S] MK-499 binding to hERG channel expressed in HEK293 cells
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 398.92, ALogP 5.28, HBA 4, HBD 0, PSA 42.43, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(/N=C/c3coc4ccccc4c3=O)n2)cc1
InChIKey: BQQUJHYEIGDEBZ-FOKLQQMPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 421.44, ALogP 2.72, HBA 8, HBD 2, PSA 140.54, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2coc3ccccc3c2=O)cc1
InChIKey: LBZYOUNTVVPASW-GIJQJNRQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 328.35, ALogP 2.19, HBA 5, HBD 1, PSA 102.73, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C/c2coc3ccccc3c2=O)cc1
InChIKey: AEECELZBHQHFHH-VXLYETTFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 342.38, ALogP 2.06, HBA 5, HBD 1, PSA 102.73, QED 0.73
Compound (SMILES): O=C(O)COc1cccc2c1CCC(COC(=O)N(c1ccccc1)c1ccccc1)C2
InChIKey: CDAMGZXJUYMJLP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE-2 from human Prostanoid EP2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 431.49, ALogP 5.23, HBA 4, HBD 1, PSA 76.07, QED 0.55
Compound (SMILES): C[C@H]1C[C@H](C)OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1
InChIKey: AMCBONFIXAFCBY-GXZWQRSESA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Binding affinity for rat mineralocorticoid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.45, ALogP 4.66, HBA 4, HBD 0, PSA 36.28, QED 0.73
Compound (SMILES): Cc1ccc2occ(/C=N/c3cc(C(F)(F)F)c(S(N)(=O)=O)cc3S(N)(=O)=O)c(=O)c2c1
InChIKey: MVPBHYZRCUSRBW-HCBMXOAHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 489.45, ALogP 2.17, HBA 7, HBD 2, PSA 162.89, QED 0.53
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(/N=C/c2coc3ccccc3c2=O)cc1
InChIKey: LXRFPFHAOYHABY-AWQFTUOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 370.39, ALogP 1.72, HBA 6, HBD 3, PSA 138.61, QED 0.47
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC21OCCO1
InChIKey: YGMZMSTZNPBQIC-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for human glucocorticoid receptor
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 326.37, ALogP 3.49, HBA 4, HBD 0, PSA 36.28, QED 0.8
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: HOVAGTYPODGVJG-VEIUFWFVSA-N
Target: Lectin (SINGLE PROTEIN), Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))
UniProt: B4EH87
Assay: Displacement of N-(fluorescein-5-yl)-N'-(alpha-D-mannopyranosyloxyethyl)-thiocarbamide from Burkholderia cenocepacia J2315 BC2L-A expressed in Escherichia coli BL21 (DE3) cells incubated for 3 to 4 hrs by fluorescence polarization assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 194.18, ALogP -2.57, HBA 6, HBD 4, PSA 99.38, QED 0.39
Compound (SMILES): C=C[C@H]1OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C=C
InChIKey: HIFFKGJSNMEMDS-VSKRKVRLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity for human progesterone receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.45, ALogP 4.6, HBA 4, HBD 0, PSA 36.28, QED 0.73
Compound (SMILES): Cc1ccc2occ(/C=N/Cc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: QVCVIBPFAGHIDX-KEBDBYFISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 356.4, ALogP 2.37, HBA 5, HBD 1, PSA 102.73, QED 0.72
Compound (SMILES): Cc1ccc2occ(/C=N/c3nccc(Nc4ccc(S(N)(=O)=O)cc4)n3)c(=O)c2c1
InChIKey: DTGFVTKWZXIWGH-BHGWPJFGSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 435.47, ALogP 3.03, HBA 8, HBD 2, PSA 140.54, QED 0.46
Compound (SMILES): C[C@H]1OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C
InChIKey: SQWQGCCFUAYKKJ-JZKQVHKSSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity for human progesterone receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.43, ALogP 4.27, HBA 4, HBD 0, PSA 36.28, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2coc3ccccc3c2=O)cc1
InChIKey: AKOZVEYKBWJJAE-RGVLZGJSSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 356.4, ALogP 2.1, HBA 5, HBD 1, PSA 102.73, QED 0.71
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC21OCCO1
InChIKey: QVHBWRWKGYSOAM-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity for human progesterone receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.4, ALogP 3.88, HBA 4, HBD 0, PSA 36.28, QED 0.79
Compound (SMILES): Cc1ccc2occ(/C=N/c3ccc(S(=O)(=O)N=C(N)N)cc3)c(=O)c2c1
InChIKey: YFKZMMQAYPXJAI-ZVBGSRNCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 384.42, ALogP 1.81, HBA 5, HBD 2, PSA 141.11, QED 0.52
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Oc3ccc(Cl)cc3[C@H]2O1
InChIKey: RHPCETHLGGFAQB-MQSINFNDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]iodosulpiride binding to human Dopamine receptor D3
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 329.83, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccccc2)cc1
InChIKey: KBXHBLXYBPVCLB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescence polarization assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 456.54, ALogP 5.36, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VQAYFKKCNSOZKM-IOSLPCCCSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Binding affinity to GST-tagged YTHDC1 m6A-reader domain (unknown origin) using RRACH-containing methylated oligoRNA incubated for 3 hrs by HTRF assay
Measurement: IC50 = 504000 nM (pChEMBL 3.299999952316284)
Descriptors: MW 281.27, ALogP -1.52, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): N/C(S)=N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: HSDCBIHJEGDMDO-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) using benzylamine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 224.25, ALogP 1.17, HBA 4, HBD 2, PSA 93.88, QED 0.27
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YRFQIOJJXMEZGA-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from rat A2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.82, ALogP 0.7, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1
InChIKey: SCVIEONTACSLJA-YGCRUXFTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]-E2 from estrogen receptor-alpha (unknown origin) by scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 370.45, ALogP 5.86, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3[nH]cnc3c2)nc1Nc1ccccc1Cl
InChIKey: UEYQVGAFBVFHAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.78, ALogP 5.51, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIKey: SIIKUSQIIPEOEA-ZPMCFJSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: null: The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human u opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 uM naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 384.48, ALogP 1.64, HBA 5, HBD 3, PSA 103.86, QED 0.74
Compound (SMILES): CN(C)c1nc(NCC2CCC(CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: NWUCPBLQECHRFK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against constitutively activated human Alpha-2A adrenergic receptor transiently expressed in COS-1 cells using [3H]MK-912
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 616.5, ALogP 5.55, HBA 7, HBD 2, PSA 96.45, QED 0.33
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: NDZYPHLNJZSQJY-QNWVGRARSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Inhibition of eotaxin-induced chemotaxis of mouse eosinophils
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 486.66, ALogP 5.43, HBA 5, HBD 2, PSA 74.33, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GAIXIJBBHRACLL-UIKOTCIDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 383.41, ALogP 0.41, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): CN(C)C[C@H]1C[C@@H]2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-MUKKUYKPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]iodosulpiride binding to human Dopamine receptor D3
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TUGMXIURLRAWSS-UMCMBGNQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 447.5, ALogP 1.68, HBA 9, HBD 4, PSA 125.55, QED 0.34
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1csc2ccccc12
InChIKey: GSBXDPQKEHNRQR-MVNQZMKCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of GR-mediated tyrosine amino transferase activity in human HepG2 cells
Measurement: EC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 444.58, ALogP 6.71, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): CCN1C(=O)c2c(nc(Br)n2Cc2ccc(O)cc2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: HVDQYPSFEUUGDN-QGZVFWFLSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human phosphodiesterase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.37, ALogP 3.66, HBA 6, HBD 1, PSA 73.96, QED 0.61
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc(F)nc1
InChIKey: DHWWHGHZBWODEZ-HUVFLSCGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P06537
Assay: Inhibition of mouse glutamine synthetase by GR-mediated transactivation in C2C12 cells
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 407.46, ALogP 5.03, HBA 4, HBD 1, PSA 50.94, QED 0.62
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccccc1
InChIKey: BSTJKGVHQLTINE-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Non-competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 17540 nM (pChEMBL 4.760000228881836)
Descriptors: MW 264.33, ALogP 3.38, HBA 2, HBD 0, PSA 32.67, QED 0.82
Compound (SMILES): Nc1nnc(S)s1
InChIKey: GDGIVSREGUOIJZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 133.2, ALogP 0.41, HBA 5, HBD 2, PSA 51.8, QED 0.5
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1cc2ccccc2o1
InChIKey: OXKRFEWMSWPKKV-WIYYLYMNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 4.98 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.44, ALogP 3.26, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(Cl)s1
InChIKey: DEOMFWBIPHAVQN-YSZBQJHXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P06537
Assay: Inhibition of mouse glutamine synthetase by GR-mediated transactivation in C2C12 cells
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 428.96, ALogP 6.21, HBA 4, HBD 1, PSA 38.05, QED 0.54
Compound (SMILES): NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: UOZODPSAJZTQNH-LSWIJEOBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.63, ALogP -8.86, HBA 19, HBD 13, PSA 347.32, QED 0.11
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SBUJHOSQTJFQJX-NOAMYHISSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.5, ALogP -7.29, HBA 15, HBD 11, PSA 282.61, QED 0.17
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cc2ccccc2s1
InChIKey: JDLFGDLBJAKKML-XCRWMPKNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P06537
Assay: GR-mediated transrepression of IL-6 in peritoneal exudate cells harvested from C57BI/6 mice
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 444.58, ALogP 6.71, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H]1CCCc2ccccc21)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: SDWKGFZATWAOLK-LEOXJPRUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cathepsin S by fluorescence assay using 10 uM Cbz-Val-Val-Arg-AMC
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 436.55, ALogP 4.8, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): CCCC[C@H](NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: QFJGHQXICGBKTL-GFAXYUDLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cathepsin S by fluorescence assay using 10 uM Cbz-Val-Val-Arg-AMC
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.58, ALogP 4.54, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H]1CCc2ccccc21)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: DQSSVNLGIWUXRQ-WTNAPCKOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cathepsin S by fluorescence assay using 10 uM Cbz-Val-Val-Arg-AMC
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 422.53, ALogP 4.41, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CCCC[C@H](NC(=O)OC1C2(C)CCC(C2)C1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: JKRUSRGXYHQECR-MKMBBUPXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cathepsin S by fluorescence assay using 10 uM Cbz-Val-Val-Arg-AMC
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.6, ALogP 4.93, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)NCC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: CPDXLXNCBNKLMG-UWWQBHOKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cathepsin S by fluorescence assay using 10 uM Cbz-Val-Val-Arg-AMC
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 417.51, ALogP 2.24, HBA 5, HBD 3, PSA 113.6, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)OC1C[C@H](C)C[C@@H](C)C1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: ZXHXXGCJLDYHEB-IKVWTGGYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cathepsin S by fluorescence assay using 10 uM Cbz-Val-Val-Arg-AMC
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 416.56, ALogP 4.54, HBA 4, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)OCC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: HYVXUIONWPXUDB-UWWQBHOKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cathepsin S by fluorescence assay using 10 uM Cbz-Val-Val-Arg-AMC
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 418.49, ALogP 2.67, HBA 6, HBD 2, PSA 110.8, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C[C@H](C)C[C@H](C)C1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: ZXHXXGCJLDYHEB-QIYLELGZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cathepsin S by fluorescence assay using 10 uM Cbz-Val-Val-Arg-AMC
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 416.56, ALogP 4.54, HBA 4, HBD 2, PSA 84.5, QED 0.58