lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NC1CCN(S(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2
InChIKey: UUVMQFDPZIBODP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.48, ALogP 1.48, HBA 6, HBD 1, PSA 102.01, QED 0.73
Compound (SMILES): O=S(=O)(NC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1)c1c(F)cccc1F
InChIKey: GTNGQRRXRAEINQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.48, ALogP 1.48, HBA 6, HBD 1, PSA 102.01, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ROFQOIJETQDORD-QHYOMBHZSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to JNK1
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1342.61
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(SCc4ccccc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: ZBWUTJLXFUIENK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 561.17, ALogP 4.54, HBA 7, HBD 0, PSA 67.67, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(SCCc4ccccc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: RBSBMMSHFBFKBM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 575.2, ALogP 4.58, HBA 7, HBD 0, PSA 67.67, QED 0.33
Compound (SMILES): CC(c1c(CCN(C)C)sc2ccccc12)n1ccnc1
InChIKey: MSPFRPWEGPBFTC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 299.44, ALogP 3.81, HBA 4, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): C[C@H](c1c(CCN(C)C)sc2ccccc12)n1cccn1
InChIKey: DJILKXZJMQURGL-CYBMUJFWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 299.44, ALogP 3.81, HBA 4, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: TXGZJQLMVSIZEI-UQMAOPSPSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of human GOAT expressed in Sf9 cell membranes assessed as reduction in ghrelin octanoylation pre-incubated for 15 mins before substrate addition and measured after 3 hrs using octanoyl-CoA and fluorescent ghrelin peptide by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.67, ALogP 6.29, HBA 4, HBD 1, PSA 95.23, QED 0.46
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccnc4c3c(/C=C3\Oc5cccc(O)c5C3=O)cn4C)cc2)CC1
InChIKey: HXANWSROTQADER-JLPGSUDCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 494.55, ALogP 3.95, HBA 7, HBD 1, PSA 87.9, QED 0.43
Compound (SMILES): CN1CCN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5cccc(O)c5C3=O)cn4C)CC2)CC1
InChIKey: OZSMHSFVPXRVBD-KQWNVCNZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 501.59, ALogP 2.89, HBA 8, HBD 1, PSA 91.14, QED 0.55
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)N4CCN(CCO)CC4)cc3)ccnc21
InChIKey: ODKUJMMJYPRCMG-UQQQWYQISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 524.58, ALogP 3.31, HBA 8, HBD 2, PSA 108.13, QED 0.39
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4cc5ccccc5o4)c2c1N)CCCCCC3
InChIKey: SDTHLSZHADBMSE-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 391.5, ALogP 5.05, HBA 5, HBD 2, PSA 95.14, QED 0.5
Compound (SMILES): CCc1ccc(-c2c3c(nc4sc(C(N)=O)c(N)c24)CCCCCC3)o1
InChIKey: WFLFCWLGESAVJS-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 369.49, ALogP 4.46, HBA 5, HBD 2, PSA 95.14, QED 0.71
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4ccc(CO)o4)c2c1N)CCCCCC3
InChIKey: TYPCRWZOLZGKDS-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.46, ALogP 3.39, HBA 6, HBD 3, PSA 115.37, QED 0.65
Compound (SMILES): Cc1cc(-c2c3c(nc4sc(C(N)=O)c(N)c24)CCCCCC3)oc1C
InChIKey: AELMWZZFVUXOIB-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 369.49, ALogP 4.51, HBA 5, HBD 2, PSA 95.14, QED 0.69
Compound (SMILES): COC(=O)c1oc(-c2c3c(nc4sc(C(N)=O)c(N)c24)CCCCCC3)cc1C
InChIKey: ZRQQPRIJTHNAKJ-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 413.5, ALogP 3.99, HBA 7, HBD 2, PSA 121.44, QED 0.63
Compound (SMILES): CN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)C1
InChIKey: MZMNVUWLVNEJLV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 316.43, ALogP 2.4, HBA 4, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): CCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)C1
InChIKey: DPQBVVMJSPVZFJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 330.45, ALogP 2.79, HBA 4, HBD 1, PSA 45.33, QED 0.94
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(-c2ccccc2)n1
InChIKey: XMBGTTPRIOAFMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 483.53, ALogP 5.17, HBA 6, HBD 4, PSA 129.72, QED 0.27
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(-c2ccccc2)n1
InChIKey: HWFDNCQGWFFNHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 469.51, ALogP 5, HBA 6, HBD 4, PSA 129.72, QED 0.28
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)cc1
InChIKey: IKRDVVJQOPUKID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 497.56, ALogP 5.48, HBA 6, HBD 4, PSA 129.72, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: GPYWALIXQNQCGC-HXNLIRTISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 440.45, ALogP -3.31, HBA 9, HBD 6, PSA 213.55, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: FYFKRJGCDVANBH-OCQBXKAFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 588.61, ALogP -5.58, HBA 14, HBD 9, PSA 275.63, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: FYFKRJGCDVANBH-NQXZFOFXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 588.61, ALogP -5.58, HBA 14, HBD 9, PSA 275.63, QED 0.12
Compound (SMILES): Cc1cc2c(NCCCN3CCN(C(=O)c4ncccn4)CC3)nnc(-c3cccc(F)c3)c2n1C
InChIKey: KIFXGVGGCLPCLB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 488.57, ALogP 3.13, HBA 8, HBD 1, PSA 92.07, QED 0.4
Compound (SMILES): Cc1cc2c(NCCCN3CCN(C(=O)c4ncccn4)CC3)nnc(-c3cccc([N+](=O)[O-])c3)c2n1C
InChIKey: FIEIFHHLDXAEPL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 515.58, ALogP 2.9, HBA 10, HBD 1, PSA 135.21, QED 0.21
Compound (SMILES): Cc1cc2c(NCCCN3CCN(C(=O)c4ccncc4)CC3)nnc(-c3cccc([N+](=O)[O-])c3)c2n1C
InChIKey: BEHGGRUTOHFIEU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 514.59, ALogP 3.51, HBA 9, HBD 1, PSA 122.32, QED 0.22
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1
InChIKey: SDBLMAGBFSJKHB-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.5, ALogP 4.37, HBA 3, HBD 3, PSA 68.36, QED 0.34
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1
InChIKey: UJYVIAFJOKZQLT-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 375.47, ALogP 3.98, HBA 3, HBD 3, PSA 68.36, QED 0.36
Compound (SMILES): O=C(N[C@H](C/C=C/c1ccccc1)C(=O)O)c1ccc2ccccc2c1
InChIKey: OOTIJYFZZMIZHN-AQDCRGGLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 345.4, ALogP 4.13, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): O=C(N[C@H](C/C=C/c1cccc(F)c1)C(=O)O)c1ccc2ccccc2c1
InChIKey: AHPKDXRZHPUWCX-PEAOBZDDSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 363.39, ALogP 4.27, HBA 2, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): O=C(N[C@H](C/C=C/c1ccccc1)C(=O)O)c1cc2ccccc2s1
InChIKey: REUFOGSFHNTINT-YXMGTMDOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 351.43, ALogP 4.19, HBA 3, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): O=C(N[C@H](C/C=C/C1=CCCCC1)C(=O)O)c1ccc2ccccc2c1
InChIKey: CVBHCSXOSPOTJO-AQDCRGGLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.43, ALogP 4.47, HBA 2, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): O=S(=O)(NCC1CN(S(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2
InChIKey: DPFIYYDYFQJIPD-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.48, ALogP 1.33, HBA 6, HBD 1, PSA 102.01, QED 0.7
Compound (SMILES): O=S(=O)(NCC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1)c1c(F)cccc1F
InChIKey: IGXWYLBNMQLMCN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 460.48, ALogP 1.34, HBA 6, HBD 1, PSA 102.01, QED 0.7
Compound (SMILES): C[C@H]1CN(S(=O)(=O)c2c(F)cccc2F)CCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: IQOHQKZRPPEHQS-ZDUSSCGKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.51, ALogP 1.82, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2c(F)cccc2F)CCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: IQOHQKZRPPEHQS-CYBMUJFWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.51, ALogP 1.82, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): CCCSc1cc(-c2nn(CCCN3CCOCC3)c3c2CN(S(C)(=O)=O)CC3)ccc1Cl
InChIKey: QZHKNXNRQDXQCO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 513.13, ALogP 3.75, HBA 7, HBD 0, PSA 67.67, QED 0.48
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(SCCOc4ccccc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: WNXKIMLYMKLJEQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 591.2, ALogP 4.41, HBA 8, HBD 0, PSA 76.9, QED 0.24
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCOc4ccccc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: CRFUVFCMXAJMTL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 624.75, ALogP 4.78, HBA 8, HBD 0, PSA 76.9, QED 0.22
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCOc4ccccc4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIKey: ASWYNSWNNBNCSM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 705.87, ALogP 5.53, HBA 8, HBD 0, PSA 87.98, QED 0.18
Compound (SMILES): CS(=O)(=O)C1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCO)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIKey: INJJZJNBIJVHGJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 628.78, ALogP 4.03, HBA 8, HBD 1, PSA 95.74, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(SCCO)c3)nn2CCCN2CCOCC2)C1
InChIKey: ALLAXKHYQIFLGM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 515.1, ALogP 2.33, HBA 8, HBD 1, PSA 87.9, QED 0.51
Compound (SMILES): CN(CCSc1cc(-c2nn(CCCN3CCC(N4CCCC4=O)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F)Cc1ccccc1
InChIKey: GNHDIZUBXGETER-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 732.94, ALogP 5.59, HBA 8, HBD 0, PSA 81.99, QED 0.21
Compound (SMILES): CN(C)CCSc1cc(-c2nn(CCCN3CCC(N4CCCC4=O)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F
InChIKey: XMUHUIQHGFGRKD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 656.84, ALogP 4.02, HBA 8, HBD 0, PSA 81.99, QED 0.34
Compound (SMILES): CN1CCN(CCSc2cc(-c3nn(CCCN4CCC(N5CCCC5=O)CC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1
InChIKey: HXLZKNXUQROSDU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 711.92, ALogP 3.7, HBA 9, HBD 0, PSA 85.23, QED 0.33
Compound (SMILES): CNCCSc1cc(-c2nn(CCCN3CCC(N4CCCC4=O)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F
InChIKey: QJLCNZYAOGFPHL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 642.81, ALogP 3.68, HBA 8, HBD 1, PSA 90.78, QED 0.3
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCNCc4ccccc4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIKey: PSWIIHWHAUAYDL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 718.91, ALogP 5.25, HBA 8, HBD 1, PSA 90.78, QED 0.19
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIKey: UUTGEWBMLRYYBX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 682.88, ALogP 4.55, HBA 8, HBD 0, PSA 81.99, QED 0.32
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(O)CC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIKey: HGMVDOONBIQFOX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 712.9, ALogP 3.91, HBA 9, HBD 1, PSA 102.22, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIKey: YRJGKWOLNCEMFB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 698.88, ALogP 3.79, HBA 9, HBD 0, PSA 91.22, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(c5ccccc5)CC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIKey: CSJMKFCEBMWQIS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 773, ALogP 6.34, HBA 8, HBD 0, PSA 81.99, QED 0.2
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIKey: MRAQDBTZXFDPPN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus expression sytem after 15 mins by FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 696.91, ALogP 4.94, HBA 8, HBD 0, PSA 81.99, QED 0.31
Compound (SMILES): CC(C)(C)C1CCN(CCSc2cc(-c3nn(CCCN4CCC(N5CCCC5=O)CC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1
InChIKey: MHUIQLDJBVJGLV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 753.01, ALogP 6.21, HBA 8, HBD 0, PSA 81.99, QED 0.25
Compound (SMILES): CC1CCN(CCSc2cc(-c3nn(CCCN4CCC(N5CCCC5=O)CC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1
InChIKey: UYBBAEBLFCGVOT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 710.93, ALogP 5.19, HBA 8, HBD 0, PSA 81.99, QED 0.3
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC5CCCCC5C4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIKey: YDBRDSDKSOYGNU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 751, ALogP 5.97, HBA 8, HBD 0, PSA 81.99, QED 0.26
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCOCC2)C1
InChIKey: MXRVIRJWSLPMHG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 615.79, ALogP 4.19, HBA 8, HBD 0, PSA 70.91, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCC(N3CCCC3)CC2)C1
InChIKey: MHVNYNUTMUHLOQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 682.92, ALogP 5.41, HBA 8, HBD 0, PSA 64.92, QED 0.29
Compound (SMILES): N#Cc1ccc(Oc2ccc3c(c2)COB3O)nc1
InChIKey: SOSLTXWXZNBJIP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 252.04
Compound (SMILES): CCOC(=O)c1ccc(Oc2ccc3c(c2)COB3O)nc1
InChIKey: KYNKUCPVXWTAAI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 299.09
Compound (SMILES): O=C(O)c1ccc(Oc2ccc3c(c2)COB3O)nc1
InChIKey: WVARFNLPFXGESG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4 catalytic domain expressed in Escherichia coli
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 271.04
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(C(=O)N4CCN(CCO)CC4)CC3)ccnc21
InChIKey: LRWLSMIVBWZTPN-ULJHMMPZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 531.61, ALogP 2.25, HBA 9, HBD 2, PSA 111.37, QED 0.48
Compound (SMILES): CCn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)N4CCN(CCO)CC4)cc3)ccnc21
InChIKey: AQEBVUFYALHXCW-ITYLOYPMSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 4.55 nM (pChEMBL 8.34000015258789)
Descriptors: MW 538.6, ALogP 3.8, HBA 8, HBD 2, PSA 108.13, QED 0.36
Compound (SMILES): CN(C)C(=O)c1cccc(-c2ccnc3c2c(/C=C2\Oc4cccc(O)c4C2=O)cn3C)c1
InChIKey: NIZRMSMNHMOGRS-BKUYFWCQSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.47, ALogP 4.26, HBA 6, HBD 1, PSA 84.66, QED 0.48
Compound (SMILES): CN(C)C(=O)c1ccccc1-c1ccnc2c1c(/C=C1\Oc3cccc(O)c3C1=O)cn2C
InChIKey: YSAPSCRBNQMVMG-BKUYFWCQSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 439.47, ALogP 4.26, HBA 6, HBD 1, PSA 84.66, QED 0.48
Compound (SMILES): CC1CCCc2c1nc1sc(C(N)=O)c(N)c1c2-c1ccco1
InChIKey: XVGQABLVENFIIP-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 327.41, ALogP 3.68, HBA 5, HBD 2, PSA 95.14, QED 0.75
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCCCC3
InChIKey: CHYAJKOQMTYFLM-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 327.41, ALogP 3.51, HBA 5, HBD 2, PSA 95.14, QED 0.7
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCCCCCC3
InChIKey: YKPDLYPZCGMXBO-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 355.46, ALogP 4.29, HBA 5, HBD 2, PSA 95.14, QED 0.72
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCCCCCCC3
InChIKey: ZQGFAHWTQSCDJF-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.49, ALogP 4.68, HBA 5, HBD 2, PSA 95.14, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(N)=O)sc3n2)c(OC)c1
InChIKey: LDJFUOXYSMNRKA-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.44, ALogP 3.92, HBA 7, HBD 2, PSA 113.6, QED 0.53
Compound (SMILES): CC(C)(C)c1csc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n1
InChIKey: WPNSXCULPFTBSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 424.49, ALogP 4.44, HBA 6, HBD 4, PSA 124.79, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1nnc(C2CCCO2)s1
InChIKey: GKRARABJQLXMFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 439.46, ALogP 3.39, HBA 8, HBD 4, PSA 146.91, QED 0.37
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)n(C)c23)cc1
InChIKey: IHFUCJLICRMSIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.49, ALogP 3.73, HBA 7, HBD 3, PSA 118.86, QED 0.45
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(F)cc4)cc3)c21
InChIKey: YRSOPTQAYWNZJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 515.55, ALogP 5.32, HBA 7, HBD 3, PSA 118.86, QED 0.29
Compound (SMILES): Cc1cc2c(NCCCN3CCN(C(=O)c4cccnc4)CC3)nnc(-c3cccc([N+](=O)[O-])c3)c2n1C
InChIKey: YGZNLDYLIXFRKH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 514.59, ALogP 3.51, HBA 9, HBD 1, PSA 122.32, QED 0.22
Compound (SMILES): Cc1cc2c(NCCCN3CCN(C(=O)c4ccccn4)CC3)nnc(-c3cccc([N+](=O)[O-])c3)c2n1C
InChIKey: PCVVZGUTKQGCCS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 514.59, ALogP 3.51, HBA 9, HBD 1, PSA 122.32, QED 0.22
Compound (SMILES): Cc1cc2c(NCCCN3CCN(C(=O)c4ccno4)CC3)nnc(-c3cccc([N+](=O)[O-])c3)c2n1C
InChIKey: WIEVGPICAKQAIL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 504.55, ALogP 3.1, HBA 10, HBD 1, PSA 135.46, QED 0.22
Compound (SMILES): Cc1[nH]c2ccccc2c1CC1CCCCN1Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: JWGSDBMJBSBRAV-BUHFOSPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 403.53, ALogP 4.59, HBA 3, HBD 3, PSA 68.36, QED 0.32
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN1CCCC1c1ccc(/C=C/C(=O)NO)cc1
InChIKey: VZPCYGNNHOMJRA-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 389.5, ALogP 4.37, HBA 3, HBD 3, PSA 68.36, QED 0.33
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN1Cc2ccc(/C=C/C(=O)NO)cc2C1
InChIKey: BHTGEWHBEIZLOP-VQHVLOKHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 361.44, ALogP 3.55, HBA 3, HBD 3, PSA 68.36, QED 0.37
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN1CCc2cc(/C=C/C(=O)NO)ccc2C1
InChIKey: OCUGVNIZKXOPTO-VQHVLOKHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 375.47, ALogP 3.6, HBA 3, HBD 3, PSA 68.36, QED 0.36
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN1CCc2ccc(/C=C/C(=O)NO)cc2C1
InChIKey: LZSBNYPDVQHPAO-VQHVLOKHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 375.47, ALogP 3.6, HBA 3, HBD 3, PSA 68.36, QED 0.36
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCCC1
InChIKey: NTLYJFLDDJOJCB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.76, ALogP 2.51, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MEPGZXMSAHELSU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 8278 nM (pChEMBL 5.079999923706055)
Descriptors: MW 273.79, ALogP 2.9, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KQLDPPYBCFCIJC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 2002 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.81, ALogP 3.29, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): CCCC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: JATDHOMWHHHPIN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 1698 nM (pChEMBL 5.769999980926514)
Descriptors: MW 301.84, ALogP 3.68, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCCC1c1ccccc1
InChIKey: BSVIQZGLQZKGRH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 335.86, ALogP 4.26, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCN1S(=O)(=O)c1c(F)cccc1F
InChIKey: LPMSEYYMXZLHBX-ZDUSSCGKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.51, ALogP 1.82, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCN1S(=O)(=O)c1c(F)cccc1F
InChIKey: LPMSEYYMXZLHBX-CYBMUJFWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 474.51, ALogP 1.82, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): O=C1CN(S(=O)(=O)c2c(F)cccc2F)CCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: IHBUTPJJLSNPKF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 474.46, ALogP 0.96, HBA 7, HBD 0, PSA 110.29, QED 0.65
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCN1S(=O)(=O)c1c(F)cccc1F
InChIKey: FBUHIDBBFAYPPE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 474.46, ALogP 0.96, HBA 7, HBD 0, PSA 110.29, QED 0.65
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCCC2)C1
InChIKey: RAFFGDHKYQUVSW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 599.79, ALogP 4.95, HBA 7, HBD 0, PSA 61.68, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCCCC2)C1
InChIKey: ZYTHVNRUMLLILA-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 613.82, ALogP 5.34, HBA 7, HBD 0, PSA 61.68, QED 0.34
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIKey: FZZBBNKOTQZFER-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 760.95, ALogP 5.74, HBA 9, HBD 0, PSA 91.22, QED 0.23
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCNC(=O)c4ccccc4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1
InChIKey: SIPHIOKFRZKCMU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 748.89, ALogP 3.86, HBA 9, HBD 2, PSA 128.08, QED 0.21
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCNC(=O)c4ccc(O)cc4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1
InChIKey: AFLBBHCOTSQFQV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 764.89, ALogP 3.56, HBA 10, HBD 3, PSA 148.31, QED 0.19
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCNC(=O)c4ccc(F)cc4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1
InChIKey: XZGWHUZRUSFALV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 766.88, ALogP 4, HBA 9, HBD 2, PSA 128.08, QED 0.16
Compound (SMILES): CN(C)c1ccc(C(=O)NCCSc2cc(-c3nn(CC(O)CN4CCC(N5CCCC5=O)CC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)cc1
InChIKey: RTRNCQYPYRGSGS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 791.96, ALogP 3.92, HBA 10, HBD 2, PSA 131.32, QED 0.2
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCNC(=O)Cc4ccccc4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1
InChIKey: JRPYINKBZWYPGK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 762.92, ALogP 3.79, HBA 9, HBD 2, PSA 128.08, QED 0.2
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCNC(=O)C4CCCNC4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1
InChIKey: LLXAVDQELXMNJM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 755.93, ALogP 2.54, HBA 10, HBD 3, PSA 140.11, QED 0.22
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCC(C(=O)N3CCCC3)CC2)C1
InChIKey: XDEJCUHUPQEPPL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 726.93, ALogP 4.16, HBA 9, HBD 1, PSA 102.22, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCCCC2)C1
InChIKey: WZNCBGHMNHVSSB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 629.81, ALogP 4.31, HBA 8, HBD 1, PSA 81.91, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCCC2)C1
InChIKey: XYNJENKKHLLFKL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 615.79, ALogP 3.92, HBA 8, HBD 1, PSA 81.91, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCOCC2)C1
InChIKey: FFJJVTRBWFBRSG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 631.79, ALogP 3.16, HBA 9, HBD 1, PSA 91.14, QED 0.4
Compound (SMILES): CCCNCC(O)Cn1nc(-c2ccc(C(F)(F)F)c(SCCN3CCCCC3)c2)c2c1CCN(S(C)(=O)=O)C2
InChIKey: FALXBEBAALSISH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 603.78, ALogP 3.83, HBA 8, HBD 2, PSA 90.7, QED 0.28
Compound (SMILES): CN1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIKey: IEPCBHZDYJWTME-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 644.83, ALogP 3.07, HBA 9, HBD 1, PSA 85.15, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCN(C3CC3)CC2)C1
InChIKey: VWCGGRXEDBVLOO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 670.87, ALogP 3.61, HBA 9, HBD 1, PSA 85.15, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCC(C3CCCC3)CC2)C1
InChIKey: IGEZFTQSSYIAMT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 697.93, ALogP 5.73, HBA 8, HBD 1, PSA 81.91, QED 0.3
Compound (SMILES): CN(C)C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIKey: DESSXJDVZNFNFS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 672.88, ALogP 3.85, HBA 9, HBD 1, PSA 85.15, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCC(c3ccccc3C#N)CC2)C1
InChIKey: LKQDBBJKIDVDIQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 730.92, ALogP 5.58, HBA 9, HBD 1, PSA 105.7, QED 0.26
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCC(c3ccccn3)CC2)C1
InChIKey: FLVUGMGNWRQWAO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 706.9, ALogP 5.1, HBA 9, HBD 1, PSA 94.8, QED 0.28
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1
InChIKey: PVVPHZRDWOTSRD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 712.9, ALogP 3.91, HBA 9, HBD 1, PSA 102.22, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN)c3)nn2CC(O)CN2CCCCC2)C1
InChIKey: GMAGNRKRRJIRJK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 561.7, ALogP 2.78, HBA 8, HBD 2, PSA 104.69, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CC(O)CN2CCCCC2)C1
InChIKey: GBURRCYNBGYDSP-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 631.79, ALogP 3.16, HBA 9, HBD 1, PSA 91.14, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCC4)c3)nn2CC(O)CN2CCCCC2)C1
InChIKey: QFSJCWDDWWGNBW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 615.79, ALogP 3.92, HBA 8, HBD 1, PSA 81.91, QED 0.41
Compound (SMILES): CC(=O)N1CCN(CCSc2cc(-c3nn(CC(O)CN4CCCCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1
InChIKey: ICPBGKIKHDNXQD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 672.84, ALogP 2.99, HBA 9, HBD 1, PSA 102.22, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(O)CC4)c3)nn2CC(O)CN2CCCCC2)C1
InChIKey: JNVCERQJFIFZRN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 645.81, ALogP 3.28, HBA 9, HBD 2, PSA 102.14, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2CC(O)CN2CCCCC2)C1
InChIKey: QQXKBDCCRRDXTJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 647.81, ALogP 4.26, HBA 8, HBD 1, PSA 81.91, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@H](O)CN2CCCCC2)C1
InChIKey: QQXKBDCCRRDXTJ-HSZRJFAPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 647.81, ALogP 4.26, HBA 8, HBD 1, PSA 81.91, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIKey: QQXKBDCCRRDXTJ-QHCPKHFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 647.81, ALogP 4.26, HBA 8, HBD 1, PSA 81.91, QED 0.31