lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N(CCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O)C(C)=O
InChIKey: GNMXNYQGIMRIMO-MVZBGDKDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells after 90 mins by scintillation counting
Measurement: IC50 = 4.25 nM (pChEMBL 8.369999885559082)
Descriptors: MW 931.01, ALogP -1.25, HBA 13, HBD 10, PSA 327.2, QED 0.05
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCCN(N=C=S)N=C=S)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIKey: ZVXKAVCLDOWBAI-NWUFEJSMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells after 90 mins by scintillation counting
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 975.12, ALogP 0.08, HBA 16, HBD 10, PSA 317.78, QED 0.02
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCCN(C(=O)CBr)C(=O)CBr)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIKey: PGVCBXIEPDXHHQ-NWUFEJSMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells after 90 mins by scintillation counting
Measurement: IC50 = 5.23 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1102.83
Compound (SMILES): CC(=O)N(CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O)C(C)=O
InChIKey: SZSPPFGEWTXLTQ-YZBIKCAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells after 90 mins by scintillation counting
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 945.04, ALogP -0.86, HBA 13, HBD 10, PSA 327.2, QED 0.05
Compound (SMILES): Nc1nonc1/C(=N/O)NCc1ccccc1
InChIKey: RDNDSCCANZUONG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as N'-formylkynurenine formation by spectrophotometry
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 233.23, ALogP 0.58, HBA 6, HBD 3, PSA 109.56, QED 0.31
Compound (SMILES): Nc1nonc1/C(=N/O)Nc1ccccc1
InChIKey: BOACWWQRUZPMQY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 219.2, ALogP 0.9, HBA 6, HBD 3, PSA 109.56, QED 0.3
Compound (SMILES): Nc1nonc1/C(=N/O)Nc1ccccc1Cl
InChIKey: RPRAFTGCRGFZSG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as N'-formylkynurenine formation by spectrophotometry
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 253.65, ALogP 1.55, HBA 6, HBD 3, PSA 109.56, QED 0.32
Compound (SMILES): COc1ccccc1N1C(=O)C=CC1=O
InChIKey: LJDGDRYFCIHDPX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 203.2, ALogP 1.12, HBA 3, HBD 0, PSA 46.61, QED 0.68
Compound (SMILES): COc1cccc(N2C(=O)C=CC2=O)c1
InChIKey: UNCUTNPWBZKJHD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 203.2, ALogP 1.12, HBA 3, HBD 0, PSA 46.61, QED 0.68
Compound (SMILES): COc1ccc(N2C(=O)C=CC2=O)cc1
InChIKey: XAHCEMQKWSQGLQ-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 203.2, ALogP 1.12, HBA 3, HBD 0, PSA 46.61, QED 0.68
Compound (SMILES): O=C1C=CC(=O)N1c1ccccc1F
InChIKey: XKQAFSGPGGEGPU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 191.16, ALogP 1.26, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): O=C1C=CC(=O)N1c1cccc(F)c1
InChIKey: JIOMRSWAMNOWRQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 191.16, ALogP 1.26, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCCCN1C(=O)C=CC1=O
InChIKey: QKMBVFKXQWIKOZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 321.51, ALogP 5.39, HBA 2, HBD 0, PSA 37.38, QED 0.3
Compound (SMILES): CC1(C)CN2C(N)=NC(c3ccc(OC(F)(F)F)cc3)(c3cccc(-c4cccnc4F)c3)C2=N1
InChIKey: TVENQKPJIUJCEH-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 483.47, ALogP 4.85, HBA 6, HBD 1, PSA 76.1, QED 0.43
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)no[n+]1[O-]
InChIKey: IJZDOWKMNHCYCN-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant GR after 15 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.05, ALogP 1.61, HBA 4, HBD 0, PSA 76.76, QED 0.73
Compound (SMILES): COc1cccc2c1C[C@@H]1CCN(CC3CC3)[C@@H]1C2
InChIKey: ZZPRPPYBWAPLEI-GOEBONIOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 257.38, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CCCN(CCC)[C@H]1Cc2cccc3c2N(C1)C(=O)NC3
InChIKey: GZQMSNKBMQEZJK-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 287.41, ALogP 2.76, HBA 2, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): NC1=N[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN12
InChIKey: OPSMDCTXTURNQW-QHCPKHFHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET
Measurement: IC50 = 56900 nM (pChEMBL 4.25)
Descriptors: MW 469.44, ALogP 4.46, HBA 6, HBD 1, PSA 76.1, QED 0.45
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NOCCN12
InChIKey: SCODXNNXABJQIY-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 471.41, ALogP 4, HBA 7, HBD 1, PSA 85.33, QED 0.46
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)no[n+]1[O-]
InChIKey: KYPADQUGMCCXLJ-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant GR after 15 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 221.6, ALogP 1.5, HBA 4, HBD 0, PSA 76.76, QED 0.68
Compound (SMILES): NC1=NC(c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OCO3)C2=NCCCN12
InChIKey: KRRNBJQBFJHWFJ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 429.46, ALogP 3.29, HBA 7, HBD 1, PSA 85.33, QED 0.65
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])cc2)cc1
InChIKey: NCWZOASIUQVOFA-FWZJPQCDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [18F]-amyvid from amyloid-beta aggregates in alzheimer's disease patient brain homogenates after 1 hr
Measurement: Ki = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 359.44, ALogP 4.28, HBA 4, HBD 1, PSA 39.72, QED 0.45
Compound (SMILES): NC1=NC(c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OCCO3)C2=NCCCN12
InChIKey: WDVQMWDSGDTYIB-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 443.48, ALogP 3.34, HBA 7, HBD 1, PSA 85.33, QED 0.63
Compound (SMILES): NC1=NC(c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OC(F)(F)O3)C2=NCCCN12
InChIKey: MMUYGEDDWAWBAB-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET
Measurement: IC50 = 95300 nM (pChEMBL 4.019999980926514)
Descriptors: MW 465.44, ALogP 3.89, HBA 7, HBD 1, PSA 85.33, QED 0.59
Compound (SMILES): NC1=NC(c2ccccc2)(c2ccccc2)C2=NCCCN12
InChIKey: UFWSJOVQEPTPNE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells co-expressing human wild type APP protein by ELISA
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.37, ALogP 2.36, HBA 4, HBD 1, PSA 53.98, QED 0.92
Compound (SMILES): NC1=NC(c2ccccc2)(c2cccc(C(F)(F)F)c2)C2=NCCCN12
InChIKey: MVTVKWUNLOATLP-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 358.37, ALogP 3.38, HBA 4, HBD 1, PSA 53.98, QED 0.89
Compound (SMILES): COc1cccc(C2(c3ccccc3)N=C(N)N3CCCN=C32)c1
InChIKey: XIYBKNUQOILLJU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells co-expressing human wild type APP protein by ELISA
Measurement: EC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 320.4, ALogP 2.37, HBA 5, HBD 1, PSA 63.21, QED 0.94
Compound (SMILES): NC1=N[C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN12
InChIKey: FYQZYBSHWLRFKL-JOCHJYFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 452.44, ALogP 3.72, HBA 7, HBD 1, PSA 88.99, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3ccc(OCCN5CCOCC5)cc34)cc2)no1
InChIKey: MKGMVQKQNTXMPT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 catalytic domain expressed in HEK293 cells by competitive binding assay
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): C=CCN1CC[C@@H]2c3c(cccc3OC)CC[C@@H]21
InChIKey: VRRJFCMGNMFNOE-KBPBESRZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC(C)(C)c1cccc(C2(c3ccccc3)N=C(N)N3CCCN=C32)c1
InChIKey: ADMMMBVWAVNVKS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 346.48, ALogP 3.66, HBA 4, HBD 1, PSA 53.98, QED 0.9
Compound (SMILES): NC1=NC(c2ccccc2)(c2cccc(Cc3ccccc3)c2)C2=NCCCN12
InChIKey: ZIPALACJMVBMLD-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 380.5, ALogP 3.95, HBA 4, HBD 1, PSA 53.98, QED 0.74
Compound (SMILES): CCOc1ccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N3CCCN=C32)cc1OCC
InChIKey: TWIURROXDBTAGU-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET
Measurement: IC50 = 63400 nM (pChEMBL 4.199999809265137)
Descriptors: MW 473.55, ALogP 4.36, HBA 7, HBD 1, PSA 85.33, QED 0.52
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCN12
InChIKey: ZASDNILYUCOUST-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 455.42, ALogP 4.07, HBA 6, HBD 1, PSA 76.1, QED 0.48
Compound (SMILES): FC(F)(F)c1cccc(C2CNCCO2)c1
InChIKey: GXPYCYWPUGKQIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 231.22, ALogP 2.37, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CCCN1CC[C@@H]2c3c(cccc3OC)CC[C@@H]21
InChIKey: HPUKPOAWHHZLIX-KBPBESRZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 245.37, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): COc1ccc(Cc2cccc(C3(c4ccccc4)N=C(N)N4CCCN=C43)c2)cc1
InChIKey: ORUROHUFAQTTIX-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.52, ALogP 3.96, HBA 5, HBD 1, PSA 63.21, QED 0.69
Compound (SMILES): NC1=N[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN12
InChIKey: FYQZYBSHWLRFKL-QFIPXVFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452.44, ALogP 3.72, HBA 7, HBD 1, PSA 88.99, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(C(=O)O)ccc34)cc2)no1
InChIKey: WCKIQBNFMHWBGG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 catalytic domain expressed in HEK293 cells by competitive binding assay
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 475.53, ALogP 5.84, HBA 7, HBD 3, PSA 121.76, QED 0.3
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N3CCCN=C32)cc1
InChIKey: PIONCLLNBJJWDA-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 415.47, ALogP 3.57, HBA 6, HBD 1, PSA 76.1, QED 0.66
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCCN12
InChIKey: AMHTVOUZASNVCQ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 483.47, ALogP 4.85, HBA 6, HBD 1, PSA 76.1, QED 0.43
Compound (SMILES): Cc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: KCAHXIURYHAUTE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 176.18, ALogP 1.28, HBA 3, HBD 0, PSA 52.97, QED 0.61
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN12
InChIKey: OPSMDCTXTURNQW-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 469.44, ALogP 4.46, HBA 6, HBD 1, PSA 76.1, QED 0.45
Compound (SMILES): [O-][n+]1onc(-c2ccccc2)c1CO
InChIKey: HSQJNPRERPSLPB-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant GR after 15 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 192.17, ALogP 0.47, HBA 4, HBD 1, PSA 73.2, QED 0.7
Compound (SMILES): O=Cc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: MNNADPGXJASGIU-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat recombinant TrxR1 after 10 mins
Measurement: IC50 < 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 190.16, ALogP 0.79, HBA 4, HBD 0, PSA 70.04, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCC(=O)O)ccc34)cc2)no1
InChIKey: VSGYDCXNJDAQFA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 catalytic domain expressed in HEK293 cells by competitive binding assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 503.58, ALogP 6.16, HBA 7, HBD 3, PSA 121.76, QED 0.25
Compound (SMILES): CCN1CCN(C(=O)c2ccc3c(c2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1
InChIKey: DBKDTFRIQHKADF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 catalytic domain expressed in HEK293 cells by competitive binding assay
Measurement: Kd = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 571.71, ALogP 5.92, HBA 8, HBD 2, PSA 108.01, QED 0.27
Compound (SMILES): CCN1CCN(C(=O)CCc2ccc3c(c2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1
InChIKey: JLRYCVLRKWBMOL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 catalytic domain expressed in HEK293 cells by competitive binding assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 599.76, ALogP 6.24, HBA 8, HBD 2, PSA 108.01, QED 0.23
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCC(=O)N5CCOCC5)ccc34)cc2)no1
InChIKey: YARPTJZYFILFOJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 catalytic domain expressed in HEK293 cells by competitive binding assay
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 572.69, ALogP 5.94, HBA 8, HBD 2, PSA 114, QED 0.26
Compound (SMILES): C=CCN1CC[C@@H]2c3cccc(O)c3CC[C@@H]21
InChIKey: MHHLELSXRBTNRD-OCCSQVGLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): NC1=NC(c2ccccc2)(c2cccc(Cc3ccc(F)cc3)c2)C2=NCCCN12
InChIKey: HNKINZGWDMPNGM-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 398.49, ALogP 4.09, HBA 4, HBD 1, PSA 53.98, QED 0.72
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(Br)c2)C2=NCCCN12
InChIKey: RNTPFGORJAAXJQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells co-expressing human wild type APP protein by ELISA
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 453.26, ALogP 4.02, HBA 5, HBD 1, PSA 63.21, QED 0.76
Compound (SMILES): C=CCN1CC[C@@H]2c3cccc(OC)c3CC[C@@H]21
InChIKey: ZRAGXRIXRXDXCR-HIFRSBDPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): COc1cccc2c1[C@H]1CCN([C@H](C)c3ccccc3)[C@H]1CC2
InChIKey: CNUOCCQKLNCSJD-MNEFBYGVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 307.44, ALogP 4.56, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CCCc1cccc(C2(c3ccc(OC(F)(F)F)cc3)N=C(N)N3CCCN=C32)c1
InChIKey: UZPWRQOCXKHIDG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells co-expressing human wild type APP protein by ELISA
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 416.45, ALogP 4.21, HBA 5, HBD 1, PSA 63.21, QED 0.79
Compound (SMILES): O=C(O)c1c(-c2ccccc2)no[n+]1[O-]
InChIKey: OSVBYKCDKUTGTN-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant GR after 15 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 206.16, ALogP 0.67, HBA 4, HBD 1, PSA 90.27, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCCN5CCOCC5)ccc34)cc2)no1
InChIKey: UMYGVIGBQXDICG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 catalytic domain expressed in HEK293 cells by competitive binding assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 558.71, ALogP 6.41, HBA 8, HBD 2, PSA 96.93, QED 0.24
Compound (SMILES): COc1cccc2c1[C@@H]1CCN([C@H](C)c3ccccc3)[C@@H]1CC2
InChIKey: CNUOCCQKLNCSJD-ATZDWAIDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 307.44, ALogP 4.56, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(CCC3CC3)c2)C2=NCCCN12
InChIKey: HAEYOFDFQFNGQU-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET
Measurement: IC50 = 16440 nM (pChEMBL 4.78000020980835)
Descriptors: MW 442.49, ALogP 4.6, HBA 5, HBD 1, PSA 63.21, QED 0.71
Compound (SMILES): O=C(c1cccs1)c1no[n+]([O-])c1C(=O)c1cccs1
InChIKey: RUQGCDMXFBOTMW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 306.32, ALogP 1.89, HBA 7, HBD 0, PSA 87.11, QED 0.54
Compound (SMILES): N#Cc1c(-c2cccc([N+](=O)[O-])c2)no[n+]1[O-]
InChIKey: IWEBKPZVXTZZBD-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant GR after 15 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.16, ALogP 0.75, HBA 6, HBD 0, PSA 119.9, QED 0.43
Compound (SMILES): CCCN1CC[C@@H]2c3c(O)cccc3CC[C@@H]21
InChIKey: UVOXCNCVSFLEPX-STQMWFEESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N3CCCN=C32)cc1
InChIKey: LSPPQVUEXNMTCS-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET
Measurement: IC50 = 69500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 398.47, ALogP 2.83, HBA 7, HBD 1, PSA 88.99, QED 0.73
Compound (SMILES): N#Cc1c(-c2cccc(C(F)(F)F)c2)no[n+]1[O-]
InChIKey: ABAGJANSRPEZOZ-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant GR after 15 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 255.16, ALogP 1.87, HBA 4, HBD 0, PSA 76.76, QED 0.73
Compound (SMILES): N#Cc1c(-c2ccc(F)c(Br)c2)no[n+]1[O-]
InChIKey: QWMCUYHUKBUHPQ-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant GR after 15 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.04, ALogP 1.75, HBA 4, HBD 0, PSA 76.76, QED 0.75
Compound (SMILES): NC1=N[C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN12
InChIKey: OPSMDCTXTURNQW-HSZRJFAPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 469.44, ALogP 4.46, HBA 6, HBD 1, PSA 76.1, QED 0.45
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)/C2=N/CCCCCN12
InChIKey: UFMYOISPMQWRNH-SNCSUOKWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 497.5, ALogP 5.24, HBA 6, HBD 1, PSA 76.1, QED 0.4
Compound (SMILES): N#Cc1c(-c2cccc(Br)c2)no[n+]1[O-]
InChIKey: HEWUYHLEGWWDBV-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant GR after 15 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.05, ALogP 1.61, HBA 4, HBD 0, PSA 76.76, QED 0.73
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN12
InChIKey: FYQZYBSHWLRFKL-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 452.44, ALogP 3.72, HBA 7, HBD 1, PSA 88.99, QED 0.65
Compound (SMILES): N#Cc1c(-c2cccc(Cl)c2)no[n+]1[O-]
InChIKey: ZKDXXWGDZXOWRP-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat recombinant TrxR1 after 10 mins
Measurement: IC50 < 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 221.6, ALogP 1.5, HBA 4, HBD 0, PSA 76.76, QED 0.68
Compound (SMILES): CCN1CCN(Cc2ccc3c(c2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1
InChIKey: GHQAZOFJLBXOHF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 catalytic domain expressed in HEK293 cells by competitive binding assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 557.72, ALogP 6.28, HBA 8, HBD 2, PSA 90.94, QED 0.26
Compound (SMILES): O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1cnccn1
InChIKey: WVMAGODKUKYCTR-VIZOYTHASA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.24, ALogP 1.15, HBA 6, HBD 1, PSA 110.38, QED 0.51
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cnccn1
InChIKey: VVRJCXDPEFMBRZ-VIZOYTHASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.24, ALogP 1.15, HBA 6, HBD 1, PSA 110.38, QED 0.51
Compound (SMILES): O=C(O)c1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)C=C2c2ccccc2)cc1
InChIKey: PTNVXMRZJRXBHR-PGMHBOJBSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 512.36, ALogP 6.88, HBA 3, HBD 1, PSA 70.75, QED 0.3
Compound (SMILES): N#Cc1c(-c2csc(-c3no[n+]([O-])c3C#N)c2)no[n+]1[O-]
InChIKey: XXYYZCWGHJVRTJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 302.23, ALogP 0.07, HBA 9, HBD 0, PSA 153.52, QED 0.6
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCNS(N)(=O)=O
InChIKey: WPQNWDPAOCIOFM-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellar membrane after 90 mins by scintillation counting
Measurement: Ki = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.59, ALogP 4.93, HBA 2, HBD 2, PSA 72.19, QED 0.3
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cnccn1
InChIKey: WYNIAZGJCLHKPV-VIZOYTHASA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 271.24, ALogP 1.15, HBA 6, HBD 1, PSA 110.38, QED 0.51
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3c(F)c(F)c(F)c(F)c3F)c2)c2ncn(CCCO)c2n1
InChIKey: PEJXCDRAJYTYFE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 474.39, ALogP 4.05, HBA 7, HBD 2, PSA 99.65, QED 0.24
Compound (SMILES): COC(=O)[C@@H](CCSC)NC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: MPTQZGWUMPLUNN-MRXNPFEDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.08, ALogP 5.47, HBA 7, HBD 1, PSA 79.19, QED 0.38
Compound (SMILES): Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ccncn1
InChIKey: CCUWZTRFTGLQCV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 472.47, ALogP 6.9, HBA 6, HBD 2, PSA 75.62, QED 0.29
Compound (SMILES): CNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4ccc5sc(C)nc5c4)nccc23)ncn1
InChIKey: UPABYWZSQBEEII-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 504.62, ALogP 6.84, HBA 9, HBD 3, PSA 100.54, QED 0.23
Compound (SMILES): CNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc(Cl)cc5)nccc34)ccc2n1
InChIKey: YYJKKZBMQNEKLK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.92, ALogP 6.59, HBA 5, HBD 2, PSA 62.73, QED 0.34
Compound (SMILES): CSCC[C@@H](NC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1)C(=O)O
InChIKey: NJFSHYUYVDCQOH-OAHLLOKOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 469.05, ALogP 5.38, HBA 6, HBD 2, PSA 90.19, QED 0.48
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1cnccn1
InChIKey: FNOAOFIHRVSHJT-VIZOYTHASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.24, ALogP 0.95, HBA 5, HBD 2, PSA 87.47, QED 0.62
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccccc3C(F)(F)F)c2)c2ncn(CCCO)c2n1
InChIKey: WMURFPFUJHKKKM-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 452.44, ALogP 4.38, HBA 7, HBD 2, PSA 99.65, QED 0.43
Compound (SMILES): N#Cc1c(-c2ccc(C(F)(F)F)cc2)no[n+]1[O-]
InChIKey: FCLXEDQPMBMSSA-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat recombinant TrxR1 after 10 mins
Measurement: IC50 < 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 255.16, ALogP 1.87, HBA 4, HBD 0, PSA 76.76, QED 0.73
Compound (SMILES): N#Cc1c(-c2cccc(O)c2)no[n+]1[O-]
InChIKey: HXBPIIAYBMAULA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 203.16, ALogP 0.55, HBA 5, HBD 1, PSA 96.99, QED 0.68
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)no[n+]1[O-]
InChIKey: GXSQTUSGGZNZJD-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant GR after 15 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 205.15, ALogP 0.99, HBA 4, HBD 0, PSA 76.76, QED 0.65
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCCNS(N)(=O)=O
InChIKey: DGNCNCVVPPGGNM-HZJYTTRNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellar membrane after 90 mins by scintillation counting
Measurement: Ki = 6406 nM (pChEMBL 5.190000057220459)
Descriptors: MW 344.57, ALogP 4.59, HBA 2, HBD 2, PSA 72.19, QED 0.32
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNS(=O)(=O)NCCC
InChIKey: HJFRMCVRAXAGLS-QXMHVHEDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human PPARalpha by GST pull down assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 388.66, ALogP 5.86, HBA 2, HBD 2, PSA 58.2, QED 0.2
Compound (SMILES): CNc1ncc2cc(-c3c(C)ccc4c(Nc5cc(C(C)(C)C)nn5C)nccc34)ccc2n1
InChIKey: MRKUZTPMEBRBGD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.58, ALogP 5.97, HBA 7, HBD 2, PSA 80.55, QED 0.35
Compound (SMILES): Cc1cccc(C)c1-c1cccc(CNc2nc(C#N)nc3c2ncn3CCCO)c1
InChIKey: JLXADAQTDUOXEK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 412.5, ALogP 3.98, HBA 7, HBD 2, PSA 99.65, QED 0.48
Compound (SMILES): CC(C)c1ccccc1-c1cccc(CNc2nc(C#N)nc3c2ncn3CCCO)c1
InChIKey: ICUVCOAXOLUVPJ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 426.52, ALogP 4.48, HBA 7, HBD 2, PSA 99.65, QED 0.43
Compound (SMILES): COc1ccccc1-c1no[n+]([O-])c1C#N
InChIKey: QDDKUCRMIJWDSZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 217.18, ALogP 0.86, HBA 5, HBD 0, PSA 85.99, QED 0.7
Compound (SMILES): COc1cc(-c2no[n+]([O-])c2C#N)cc(OC)c1OC
InChIKey: UYUFUMMZDCUJKO-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant GR after 15 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.24, ALogP 0.87, HBA 7, HBD 0, PSA 104.45, QED 0.76
Compound (SMILES): COc1cccc(-c2no[n+]([O-])c2C#N)c1
InChIKey: CXGXQKRBPJCTCS-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant GR after 15 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 217.18, ALogP 0.86, HBA 5, HBD 0, PSA 85.99, QED 0.7
Compound (SMILES): COc1ccc(-c2no[n+]([O-])c2C#N)cc1
InChIKey: RSJHJMLVLIXCST-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant GR after 15 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 217.18, ALogP 0.86, HBA 5, HBD 0, PSA 85.99, QED 0.7
Compound (SMILES): COC(=O)c1ccccc1-c1cccc(CNc2nc(C#N)nc3c2ncn3CCCO)c1
InChIKey: QGTQUYSJOJYZND-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.48, ALogP 3.15, HBA 9, HBD 2, PSA 125.95, QED 0.4
Compound (SMILES): Cc1ccc(-c2no[n+]([O-])c2C#N)cc1
InChIKey: WBPLAWYOUZCJBZ-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant GR after 15 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 201.19, ALogP 1.16, HBA 4, HBD 0, PSA 76.76, QED 0.65
Compound (SMILES): N#Cc1c(-c2ccc(-c3ccccc3)cc2)no[n+]1[O-]
InChIKey: OSZHVWPNDPSKPW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.26, ALogP 2.51, HBA 4, HBD 0, PSA 76.76, QED 0.67
Compound (SMILES): N#Cc1c(-c2ccc(O)cc2)no[n+]1[O-]
InChIKey: KBMPBDRRYNOIBB-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant GR after 15 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 203.16, ALogP 0.55, HBA 5, HBD 1, PSA 96.99, QED 0.68
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCNS(=O)(=O)NCCC
InChIKey: HBGQXGDMZRPHAX-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellar membrane after 90 mins by scintillation counting
Measurement: Ki = 2339 nM (pChEMBL 5.630000114440918)
Descriptors: MW 410.67, ALogP 5.97, HBA 2, HBD 2, PSA 58.2, QED 0.2
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCCNS(=O)(=O)NCCC
InChIKey: DIQQXVUUGIJFBM-MURFETPASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellar membrane after 90 mins by scintillation counting
Measurement: Ki = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 386.65, ALogP 5.63, HBA 2, HBD 2, PSA 58.2, QED 0.22
Compound (SMILES): Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ccncn1
InChIKey: KKUNUMXHGLIOMX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 438.92, ALogP 6.54, HBA 6, HBD 2, PSA 75.62, QED 0.32
Compound (SMILES): CNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4ccc(Cl)cc4)nccc23)ncn1
InChIKey: QLKGZBYGKCVLEX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 467.96, ALogP 6.58, HBA 7, HBD 3, PSA 87.65, QED 0.26
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3cccc(Cl)c3)c2)c2ncn(CCCO)c2n1
InChIKey: FJFFQTHSWQKVGL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 418.89, ALogP 4.01, HBA 7, HBD 2, PSA 99.65, QED 0.47
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: LZPDVGLUWXGLPV-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 337.85, ALogP 5.14, HBA 4, HBD 1, PSA 61.09, QED 0.78
Compound (SMILES): N#Cc1c(-c2ccco2)no[n+]1[O-]
InChIKey: HVNDNXAQURYIMM-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant GR after 15 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 177.12, ALogP 0.44, HBA 5, HBD 0, PSA 89.9, QED 0.59
Compound (SMILES): N#Cc1c(-c2cccs2)no[n+]1[O-]
InChIKey: RZCXHJUZHJILOV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 193.19, ALogP 0.91, HBA 5, HBD 0, PSA 76.76, QED 0.63
Compound (SMILES): CNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc6c(c5)NC(=O)C6(C)C)nccc34)ccc2n1
InChIKey: YEUIDIRYOPOAPU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.57, ALogP 6.17, HBA 6, HBD 3, PSA 91.83, QED 0.29
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNS(N)(=O)=O
InChIKey: VIGWMDIVSRLQST-KTKRTIGZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellar membrane after 90 mins by scintillation counting
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 346.58, ALogP 4.82, HBA 2, HBD 2, PSA 72.19, QED 0.29
Compound (SMILES): CNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4ccc(C#N)cc4)nccc23)ncn1
InChIKey: APHYPLAMZNZIQK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 458.53, ALogP 5.8, HBA 8, HBD 3, PSA 111.44, QED 0.29
Compound (SMILES): N#Cc1c(C(=O)c2cccs2)no[n+]1[O-]
InChIKey: VABMHJHGQFYWBF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 221.2, ALogP 0.47, HBA 6, HBD 0, PSA 93.83, QED 0.54
Compound (SMILES): N#Cc1c(-c2cccc(-c3no[n+]([O-])c3C#N)c2)no[n+]1[O-]
InChIKey: SMSDDAFMMQEAII-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant GR after 15 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.2, ALogP 0.01, HBA 8, HBD 0, PSA 153.52, QED 0.6
Compound (SMILES): COC(=O)c1ccc(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)cc1
InChIKey: OIOIJMMTVPKSAG-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.48, ALogP 3.15, HBA 9, HBD 2, PSA 125.95, QED 0.4
Compound (SMILES): COc1ncc(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)c(OC)n1
InChIKey: WOBONCKCLVZCRJ-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 446.47, ALogP 2.17, HBA 11, HBD 2, PSA 143.89, QED 0.39
Compound (SMILES): N#Cc1c(-c2ccc(-c3no[n+]([O-])c3C#N)cc2)no[n+]1[O-]
InChIKey: PWMRBIOVMKULOQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.2, ALogP 0.01, HBA 8, HBD 0, PSA 153.52, QED 0.6
Compound (SMILES): N#Cc1c(-c2cc(F)cc(-c3no[n+]([O-])c3C#N)c2)no[n+]1[O-]
InChIKey: VUWFBWLIFIYXLD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 314.19, ALogP 0.15, HBA 8, HBD 0, PSA 153.52, QED 0.61
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccc4[nH]ccc4c3)c2)c2ncn(CCCO)c2n1
InChIKey: FTOKQFDENATBOZ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.48, ALogP 3.84, HBA 7, HBD 3, PSA 115.44, QED 0.37
Compound (SMILES): N#Cc1c(-c2ccc(-c3no[n+]([O-])c3C#N)s2)no[n+]1[O-]
InChIKey: AYEALWWNPXUMGF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 302.23, ALogP 0.07, HBA 9, HBD 0, PSA 153.52, QED 0.6
Compound (SMILES): C#Cc1cccc(Nc2nccc3c(Nc4ncccc4-c4cc(NC)ncn4)c(C)ccc23)c1
InChIKey: AAAXBDFZRXKRPL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 457.54, ALogP 5.91, HBA 7, HBD 3, PSA 87.65, QED 0.27
Compound (SMILES): CC(=O)Nc1cccc(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)c1
InChIKey: XEUCGJSDYZAWTF-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 441.5, ALogP 3.32, HBA 8, HBD 3, PSA 128.75, QED 0.38
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccc4cc[nH]c4c3)c2)c2ncn(CCCO)c2n1
InChIKey: BFJRLYQUSWBFAL-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 423.48, ALogP 3.84, HBA 7, HBD 3, PSA 115.44, QED 0.37
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3cc4ccccc4n3S(=O)(=O)c3ccccc3)c2)c2ncn(CCCO)c2n1
InChIKey: ZEWQIKYLLVIMRU-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 563.64, ALogP 4.55, HBA 10, HBD 2, PSA 138.72, QED 0.26
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)c2)c2ncn(CCCO)c2n1
InChIKey: YHCGAXHFXYZFLP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 563.64, ALogP 4.55, HBA 10, HBD 2, PSA 138.72, QED 0.26