lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cccc(Br)c1)C(=O)NCC#N
InChIKey: YAOVCTOYZLWTGL-ZDUSSCGKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 382.26, ALogP 2.52, HBA 4, HBD 2, PSA 91.22, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1Br)C(=O)NCC#N
InChIKey: VYIYEUDSECIPLS-ZDUSSCGKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 382.26, ALogP 2.52, HBA 4, HBD 2, PSA 91.22, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC#N
InChIKey: SDZKELBCDXVVFO-HNNXBMFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 342.4, ALogP 2.24, HBA 4, HBD 3, PSA 107.01, QED 0.72
Compound (SMILES): CC(NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant GST-tagged SIRT1 using acetylated HeLa histones substrate
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)NCC#N)c1ccccc1
InChIKey: WPVXVVULHKNUFP-LBPRGKRZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 289.33, ALogP 1.89, HBA 4, HBD 2, PSA 91.22, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N
InChIKey: OYGWLRRBJCSNDB-ZDUSSCGKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 303.36, ALogP 1.76, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccco1)C(=O)NCC#N
InChIKey: KOHGUGSNPBPKFR-NSHDSACASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 293.32, ALogP 1.36, HBA 5, HBD 2, PSA 104.36, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)NCC#N
InChIKey: YVHNCUDZYGRDIA-NSHDSACASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 309.39, ALogP 1.82, HBA 5, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)NCC#N
InChIKey: NUTWPMXNWZRDOX-AWEZNQCLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 359.45, ALogP 2.98, HBA 5, HBD 2, PSA 91.22, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NCC#N
InChIKey: IUQLLQAVULHKJG-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 353.42, ALogP 2.92, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCC#N
InChIKey: ILOWUFANBJIDAV-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 353.42, ALogP 2.92, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCC#N
InChIKey: UXZGGUFCNYTORD-IBGZPJMESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 379.46, ALogP 3.43, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: RGKPGQYSJPTIFN-FQEVSTJZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.58, ALogP 3.66, HBA 6, HBD 0, PSA 93.22, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)NCC#N
InChIKey: DFNBKHLKNBACHM-ZDUSSCGKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 309.41, ALogP 2.49, HBA 4, HBD 2, PSA 91.22, QED 0.76
Compound (SMILES): COC1=CC(=O)C(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)=CC1=O
InChIKey: XMTZJEZOKDYHFG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGF stimulated autophosphorylation of VEGFR2 expressed in KDR15 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.48, ALogP 2.34, HBA 9, HBD 1, PSA 102.88, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NCC#N
InChIKey: LWYIOXZZSCDKMR-ZDUSSCGKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 382.26, ALogP 2.52, HBA 4, HBD 2, PSA 91.22, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: PDUKBZKBRGAZFC-VIFPVBQESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 287.38, ALogP 1.27, HBA 5, HBD 2, PSA 91.22, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: KXUSXCUMFSXFIW-JTQLQIEISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 269.34, ALogP 1.71, HBA 4, HBD 2, PSA 91.22, QED 0.72
Compound (SMILES): N#CCNC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIKey: KYSYABZOHYNMCH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 315.37, ALogP 2.26, HBA 4, HBD 2, PSA 91.22, QED 0.82
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc2C1=O
InChIKey: WWKKPLWKYQGHBF-LBPRGKRZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 372.4, ALogP 1.66, HBA 5, HBD 1, PSA 92.78, QED 0.81
Compound (SMILES): CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)ccc21
InChIKey: FATMLWUGEBQNST-ZDUSSCGKSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.43, ALogP 1.69, HBA 5, HBD 0, PSA 83.99, QED 0.73
Compound (SMILES): CC(=O)Oc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: BSDZXTVQJICEPK-NRFANRHFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 534.59, ALogP 3.57, HBA 7, HBD 0, PSA 110.29, QED 0.25
Compound (SMILES): O=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: KYJSQQPQAAKFQY-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase 1 using Ac-YVAD-AMC substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 492.55, ALogP 3.35, HBA 6, HBD 1, PSA 104.22, QED 0.51
Compound (SMILES): CSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: IEGXKLYPPWABDL-IBGZPJMESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 508.62, ALogP 3.98, HBA 6, HBD 0, PSA 83.99, QED 0.34
Compound (SMILES): c1cc(N2CCNCC2)c2cc[nH]c2c1
InChIKey: YZKSXUIOKWQABW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from recombinant muscarinic M1 receptor (unknown origin) expressed in CHOK1 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 201.27, ALogP 1.58, HBA 2, HBD 2, PSA 31.06, QED 0.73
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: QCKJEQIYOITZDI-IBGZPJMESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 480.52, ALogP 3.4, HBA 5, HBD 0, PSA 83.99, QED 0.48
Compound (SMILES): COC1=CC(=O)C(Nc2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)=CC1=O
InChIKey: DLEAZHSZUBHYLW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGF stimulated autophosphorylation of VEGFR2 expressed in KDR15 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.48, ALogP 2.48, HBA 9, HBD 1, PSA 102.88, QED 0.47
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)nc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: MSJFYYXGZZIVOJ-SFHVURJKSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.53, ALogP 3.18, HBA 6, HBD 0, PSA 96.88, QED 0.37
Compound (SMILES): O=C1C(=O)N(Cc2ccnc(F)c2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: YDTJDBMJRVDMKU-SFHVURJKSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.53, ALogP 3.18, HBA 6, HBD 0, PSA 96.88, QED 0.37
Compound (SMILES): O=C1C(=O)N(Cc2cccc(F)n2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: FNURIBXCMKMVRL-SFHVURJKSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.53, ALogP 3.18, HBA 6, HBD 0, PSA 96.88, QED 0.37
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2F)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: GCQVILHNVZSRTL-SFHVURJKSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 480.52, ALogP 3.4, HBA 5, HBD 0, PSA 83.99, QED 0.48
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: LPQXQLRRATZAID-IBGZPJMESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 492.55, ALogP 3.27, HBA 6, HBD 0, PSA 93.22, QED 0.45
Compound (SMILES): CCCCCC12CCC(c3nnc4n3CCCCCC4)(CC1)CC2
InChIKey: HISKJZZJMYSEGO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 329.53, ALogP 5.57, HBA 3, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): CCCCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: VPHWCVUMWQOWOK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 405.51, ALogP 6.67, HBA 3, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): CC(NC(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1
InChIKey: IJMMXTFONLLCMY-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 by Flour de Lys assay
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)cc1
InChIKey: BZGWOAPYSQGIIV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.53, ALogP 3.48, HBA 4, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: BLQICVVKCWCIMT-FQEVSTJZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.54, ALogP 3.79, HBA 5, HBD 0, PSA 83.99, QED 0.47
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2
InChIKey: FRKIPPLTMSQJLF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 497.5, ALogP 6.23, HBA 6, HBD 0, PSA 69.63, QED 0.31
Compound (SMILES): CSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: ZJPAUGHACIPCFI-FQEVSTJZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.65, ALogP 4.37, HBA 6, HBD 0, PSA 83.99, QED 0.32
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: JRPNHUJRYWPJMH-IBGZPJMESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.53, ALogP 3.26, HBA 5, HBD 0, PSA 83.99, QED 0.5
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(=O)O
InChIKey: JHSYCOCOIYSZGI-NSHDSACASA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.2, ALogP -0.23, HBA 7, HBD 3, PSA 144.62, QED 0.51
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccccc2C(=O)O)c1=O)C(=O)O
InChIKey: UUIYULWYHDSXHL-NSHDSACASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 333.3, ALogP -0.83, HBA 7, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): CCCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: IMGQZBSGZRAKSV-RQJHMYQMSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Binding affinity to human EAAT1 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 203.24, ALogP 0.68, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CC(C)[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KPRDXJJAACANAI-WDSKDSINSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Binding affinity to human EAAT1 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 189.21, ALogP 0.15, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: JPMICTZIAZZHCD-UHNVWZDZSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Binding affinity to human EAAT1 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 175.18, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): CC(C)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: SBLWSMSFRMKPMN-SFYZADRCSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Binding affinity to human EAAT1 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 217.26, ALogP 0.93, HBA 3, HBD 3, PSA 100.62, QED 0.59
Compound (SMILES): N[C@@H](C[C@@H](Cc1ccccc1)C(=O)O)C(=O)O
InChIKey: ATCFYQUZTYQTJN-ZJUUUORDSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Binding affinity to human EAAT1 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 237.25, ALogP 0.73, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): COC(=O)[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-STQMWFEESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high-affinity uptake of [3H]dopamine at dopamine transporter into rat striatal nerve endings (synaptosomes)
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): [O-][n+]1cccc(C[C@@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1
InChIKey: YDLQPURWTSDWCC-HNNXBMFYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against PDE4C
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 570.46, ALogP 5.61, HBA 6, HBD 1, PSA 78.52, QED 0.21
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): Cc1noc(/C(=C/c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: YYGZHVJDHMMABU-OGLMXYFKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 587.72, ALogP 5.87, HBA 8, HBD 0, PSA 120.09, QED 0.22
Compound (SMILES): O=C(NC1CCNCC1)c1cccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1
InChIKey: VKTAENBLRPMXKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by high throughput screening
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.95, ALogP 5.11, HBA 4, HBD 4, PSA 81.84, QED 0.34
Compound (SMILES): CN1C(=O)NC(Cc2c[nH]c3c(Cl)cccc23)C1=O
InChIKey: WIKGAEMMNQTUGL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIPK1(unknown origin)
Measurement: Kd = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 277.71, ALogP 1.91, HBA 2, HBD 2, PSA 65.2, QED 0.82
Compound (SMILES): CN(C)CCc1cn(C)c2cccc(O)c12
InChIKey: MZZRFEIDRWKTKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [VGI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 218.3, ALogP 1.99, HBA 3, HBD 1, PSA 28.4, QED 0.85
Compound (SMILES): CN(C)CCc1cn(C)c2cccc(OP(=O)(O)O)c12
InChIKey: IXYYGDKANFIKTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [VGI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 298.28, ALogP 1.75, HBA 4, HBD 2, PSA 74.93, QED 0.82
Compound (SMILES): CCCCn1cc(CCN(C)C)c2c(O)cccc21
InChIKey: HVOYRIYIBILDHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [VGI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 260.38, ALogP 3.25, HBA 3, HBD 1, PSA 28.4, QED 0.86
Compound (SMILES): CCCCn1cc(CCN(C)C)c2c(OP(=O)(O)O)cccc21
InChIKey: NVAOXOUHEUIPDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [VGI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 340.36, ALogP 3.02, HBA 4, HBD 2, PSA 74.93, QED 0.72
Compound (SMILES): CN(C)CCc1c[nH]c2cc(O)ccc12
InChIKey: WUQMRWPLIMXBDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [VGI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 204.27, ALogP 1.98, HBA 2, HBD 2, PSA 39.26, QED 0.8
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(F)c12
InChIKey: ISJZKVWGUWBUFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [VGI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 206.26, ALogP 2.41, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: BQYPKXDCTROOHB-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation in presence of JWH133
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 532.04, ALogP 3.75, HBA 6, HBD 1, PSA 114.45, QED 0.5
Compound (SMILES): CN(C)Cc1c[nH]c2cccc(O)c12
InChIKey: YJJMKVPZBCHYHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [VGI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 190.25, ALogP 1.94, HBA 2, HBD 2, PSA 39.26, QED 0.76
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12
InChIKey: QVDSEJDULKLHCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 284.25, ALogP 1.74, HBA 3, HBD 3, PSA 85.79, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: OHOWSYIKESXDMN-WMQZXSDYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 2899.39
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
InChIKey: ZZFIFEVVRSMBSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells by mitogenesis assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 455.6, ALogP 4.6, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1
InChIKey: XRZTZWCPHAJWJQ-OZXSUGGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Negative logarithm of the molar concentration of an agonist to produce 50% of the maximum effect in guinea pig ileum (mu receptor) determined by Salvadori et al.
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 497.6, ALogP 3.03, HBA 5, HBD 4, PSA 124.34, QED 0.33
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against recombinant human SIRT1 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCCC3C(N)=O
InChIKey: KQWPYXBWZWLRMZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 228.29, ALogP 2.38, HBA 1, HBD 2, PSA 58.88, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: OJZXUFDBDMQATJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 443.59, ALogP 4.69, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZXPDGTGMZKIESV-WRJDECPYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from rat A3A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 406.87, ALogP 0.86, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(F)c3)c1C2
InChIKey: ZDNURMVOKAERHZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against bFGFR1
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 325.34, ALogP 3.88, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): CCN(CC)C(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: MHHOOEQCZIIIGO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.82, ALogP 4.11, HBA 1, HBD 1, PSA 36.1, QED 0.91
Compound (SMILES): NC(=O)CNC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: ZAAGFGBXXRJPBY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.77, ALogP 1.84, HBA 2, HBD 3, PSA 87.98, QED 0.81
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: JLCLIYUCWWGCAB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 317.3, ALogP 2.28, HBA 6, HBD 1, PSA 97.85, QED 0.69
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIKey: TWVYNPULGKGJOS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]L-783483 from human PPAR delta by SPA assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 476.45, ALogP 5.69, HBA 6, HBD 1, PSA 86.72, QED 0.3
Compound (SMILES): NC(=O)C1CCCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: ABIVOOWWGYJNLV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Inhibition of yeast Hst2 by fluorimetric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 262.74, ALogP 3.12, HBA 1, HBD 2, PSA 58.88, QED 0.76
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: HXBKPYIEQLLNBK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.44, ALogP 5.95, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCCOCCOc1nc(-c2ccc(C(=O)O)c(F)c2)sc1C
InChIKey: HSAOETBFVAWNRP-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Activity at RARalpha expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 353.42, ALogP 4.15, HBA 5, HBD 1, PSA 68.65, QED 0.69
Compound (SMILES): O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(C(=O)O)c1
InChIKey: ZPEIYPUOQMCHAO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.38, ALogP 2.83, HBA 4, HBD 3, PSA 95.5, QED 0.79
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCc1nc(C)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1O
InChIKey: CHKFIUAMEUVMNR-FHRQCFKPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of endomorphin-2 from mu opioid receptor in guinea pig ileum
Measurement: Kd = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 939.17, ALogP 4.67, HBA 11, HBD 7, PSA 237.33, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1C(=O)NCCCc1nc(O)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@H](Cc2c(C)cc(O)cc2C)N(C)C)nc1C)N(C)C
InChIKey: GDJAYRWKBABTAT-VRNAFJHGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of endomorphin-2 from mu opioid receptor in guinea pig ileum
Measurement: Kd = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 981.25, ALogP 5.49, HBA 11, HBD 5, PSA 191.77, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: JSRJJBASKHLXAZ-YZNAZWRISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of endomorphin-2 from mu opioid receptor in guinea pig ileum
Measurement: Kd = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 788.99, ALogP 3.69, HBA 8, HBD 6, PSA 191.32, QED 0.11
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: MLWAJOFPYWTUTE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.47, ALogP 2.26, HBA 6, HBD 3, PSA 131.49, QED 0.59
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCN4C5CCC4[C@@H](C(=O)OC)[C@@H](c4ccc(Cl)c(Cl)c4)C5)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: WYURUVQXJTWRLS-QEJKBDCMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of 2,5,6-[3H]-dopamine uptake at human DAT expressed in African green monkey COS7 cells incubated for 10 mins prior to radioligand addition measured after 5 mins by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1011.1
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human CCR2b
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1O
InChIKey: MWWUYGQSKNGHMI-BQYQJAHWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.33, ALogP 2.51, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc2C1=O
InChIKey: ZQDAIIUFJKGWON-LBPRGKRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 387.42, ALogP 1.45, HBA 6, HBD 1, PSA 105.67, QED 0.78
Compound (SMILES): CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)ccc21
InChIKey: HLQVEUCDTUXVLS-ZDUSSCGKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 401.44, ALogP 1.47, HBA 6, HBD 0, PSA 96.88, QED 0.7
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: PCWDXECMTMSSCD-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 477.54, ALogP 3.04, HBA 6, HBD 0, PSA 96.88, QED 0.49
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCc1nc(O)c(CCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: OOTASVYBVWGNJP-KJLUANBESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of endomorphin-2 from mu opioid receptor in guinea pig ileum
Measurement: Kd = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 897.09, ALogP 3.5, HBA 11, HBD 7, PSA 237.33, QED 0.09
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 411.55, ALogP 2.29, HBA 5, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCOCC4)n3)cc2)CCCCC1
InChIKey: TYJLGELUBBAGKK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 453.57, ALogP 2.72, HBA 7, HBD 2, PSA 107.35, QED 0.65
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(N3CCOCC3)cc2)CCCCC1
InChIKey: VPDSKJMUTGIXQJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 370.45, ALogP 1.6, HBA 5, HBD 2, PSA 94.46, QED 0.77
Compound (SMILES): N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1
InChIKey: SOFNUHHKAHJEAL-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 313.4, ALogP 2.4, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: WEIUVZVWLANUJJ-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 307.35, ALogP 1.67, HBA 3, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: OMQSGXGRANQGLE-JTQLQIEISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.35, ALogP 1.57, HBA 4, HBD 2, PSA 91.22, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: UFXQLUZNMRVTPU-AWEZNQCLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 303.36, ALogP 1.97, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DWFFMEGYLGKXHE-QFIPXVFZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 383.45, ALogP 3.33, HBA 3, HBD 2, PSA 81.99, QED 0.61
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: XDHJBIYJRNFDKS-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 507.57, ALogP 3.05, HBA 7, HBD 0, PSA 106.11, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC#N
InChIKey: SDZKELBCDXVVFO-HNNXBMFYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 342.4, ALogP 2.24, HBA 4, HBD 3, PSA 107.01, QED 0.72
Compound (SMILES): CC(NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant GST-tagged SIRT2 using acetylated HeLa histones substrate
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N
InChIKey: OYGWLRRBJCSNDB-ZDUSSCGKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 303.36, ALogP 1.76, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: RGKPGQYSJPTIFN-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Binding affinity to human caspase 3
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 506.58, ALogP 3.66, HBA 6, HBD 0, PSA 93.22, QED 0.43
Compound (SMILES): N#CCNC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIKey: KYSYABZOHYNMCH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 315.37, ALogP 2.26, HBA 4, HBD 2, PSA 91.22, QED 0.82
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc2C1=O
InChIKey: WWKKPLWKYQGHBF-LBPRGKRZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.4, ALogP 1.66, HBA 5, HBD 1, PSA 92.78, QED 0.81
Compound (SMILES): CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)ccc21
InChIKey: FATMLWUGEBQNST-ZDUSSCGKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay
Measurement: EC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 386.43, ALogP 1.69, HBA 5, HBD 0, PSA 83.99, QED 0.73
Compound (SMILES): O=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: KYJSQQPQAAKFQY-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 492.55, ALogP 3.35, HBA 6, HBD 1, PSA 104.22, QED 0.51
Compound (SMILES): c1cc(N2CCNCC2)c2cc[nH]c2c1
InChIKey: YZKSXUIOKWQABW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 201.27, ALogP 1.58, HBA 2, HBD 2, PSA 31.06, QED 0.73
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: LPQXQLRRATZAID-IBGZPJMESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 492.55, ALogP 3.27, HBA 6, HBD 0, PSA 93.22, QED 0.45
Compound (SMILES): COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)cc1
InChIKey: BZGWOAPYSQGIIV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.53, ALogP 3.48, HBA 4, HBD 0, PSA 66.92, QED 0.59