lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(Nc2nc(NCCO)c3ccccc3n2)c1.Cl
InChIKey: JFOMKVIXUGVKOM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 13969 nM (pChEMBL 4.860000133514404)
Descriptors: MW 310.36, ALogP 2.79, HBA 6, HBD 3, PSA 79.3, QED 0.65
Compound (SMILES): Cc1cc(-c2ccc(CNCc3ccc(F)cc3)cc2)ccc1S(=O)(=O)NCCN1CCCC1.O=C(O)C(F)(F)F
InChIKey: JXUAMEAGEFINQL-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6147 nM (pChEMBL 5.210000038146973)
Descriptors: MW 481.64, ALogP 4.47, HBA 4, HBD 2, PSA 61.44, QED 0.45
Compound (SMILES): Cc1c(Cc2ccccc2Br)cnc2nc(N)nc(N)c12
InChIKey: JXVZMZJKAKAPFB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as reduction in consumption of NADPH using DHF as substrate by fluorescence method
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 344.22, ALogP 2.85, HBA 5, HBD 2, PSA 90.71, QED 0.75
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)c1
InChIKey: KFAGFGQXQWMOSF-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 585.57, ALogP 7.39, HBA 8, HBD 2, PSA 110.24, QED 0.2
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(C#N)c(Nc4ccccc4C(N)=O)n3)cc2)CC1.Cl
InChIKey: JGWMZJJMDVLFBW-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 1682 nM (pChEMBL 5.769999980926514)
Descriptors: MW 428.5, ALogP 2.69, HBA 8, HBD 3, PSA 123.2, QED 0.55
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
InChIKey: KMPWYEUPVWOPIM-KODHJQJWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.4, ALogP 3.16, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
InChIKey: KMPWYEUPVWOPIM-QAMTZSDWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Binding affinity for cytochrome P450 2D6
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 294.4, ALogP 3.16, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): c1ccc2sc(Sc3ncnc4sccc34)nc2c1
InChIKey: KGRTYCJRCSVREJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.42, ALogP 4.45, HBA 6, HBD 0, PSA 38.67, QED 0.51
Compound (SMILES): CCN(CC)CCOc1ccc(C(O)(C#CC(O)(c2ccc(OCCN(CC)CC)cc2)c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: KGSDCBAXNZVXOU-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 710.83, ALogP 6.12, HBA 10, HBD 2, PSA 151.68, QED 0.07
Compound (SMILES): COc1ccc(Nc2ncc(OC)c(Nc3ccccc3C(N)=O)n2)cc1N1CCN(C)CC1.O=CO
InChIKey: JUOZOTLQFYPKEX-UHFFFAOYSA-N
Target: Protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDW1
Assay: PubChem BioAssay. Biochemical screen of P. falciparum PK6.   (Class of assay: confirmatory) 
Measurement: IC50  270 nM (pChEMBL 6.568999767303467)
Descriptors: MW 463.54, ALogP 2.83, HBA 9, HBD 3, PSA 117.87, QED 0.46
Compound (SMILES): COc1ccc2nc(-c3cc(-c4ccc(NC(=O)C(C)C)cc4)cnc3N)[nH]c2c1
InChIKey: JUXFUDCULOCGEE-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 2645 nM (pChEMBL 5.579999923706055)
Descriptors: MW 401.47, ALogP 4.48, HBA 5, HBD 3, PSA 105.92, QED 0.46
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: KALGEFBVIPCBIV-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 7383 nM (pChEMBL 5.130000114440918)
Descriptors: MW 428.32, ALogP 4.36, HBA 5, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): Cl.c1ccc2c(C3CCN(CCCCOc4ccc5c(c4)CCN(CC4CC4)CC5)CC3)c[nH]c2c1
InChIKey: KANBFMALGXTCQP-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 5616 nM (pChEMBL 5.25)
Descriptors: MW 471.69, ALogP 6.02, HBA 3, HBD 1, PSA 31.5, QED 0.39
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2ccncc2)nc2ccc(Cl)cc12
InChIKey: HGNKPMCVRMVSIK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 456.98, ALogP 5.34, HBA 4, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): CCc1c(C)nc(-n2nc(C)cc2NC(=O)c2ccc(OC)cc2OC)[nH]c1=O
InChIKey: GUAZTEOBIPGLKZ-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 3342 nM (pChEMBL 5.480000019073486)
Descriptors: MW 397.44, ALogP 2.4, HBA 7, HBD 2, PSA 111.13, QED 0.66
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)cc1
InChIKey: HGOZZYNDSFAGRH-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 4421 nM (pChEMBL 5.349999904632568)
Descriptors: MW 417.51, ALogP 4.32, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: HGVNLRPZOWWDKD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of p110beta
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 417.42, ALogP 1.82, HBA 9, HBD 0, PSA 81.43, QED 0.64
Compound (SMILES): Cl.N=C1C=C(N)C(=O)c2ccccc21
InChIKey: GBXFEIWAUUUQFE-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 1009 nM (pChEMBL 6)
Descriptors: MW 172.19, ALogP 1.09, HBA 3, HBD 2, PSA 66.94, QED 0.61
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCN3CCOCC3)sc21
InChIKey: HBHDWNFOLVSQNA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 404.92, ALogP 3.02, HBA 6, HBD 1, PSA 59.39, QED 0.71
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3c(O)cccc3c2Nc2cccc(NC(=O)c3ccc(Cl)c(Cl)c3)c2)cc1.O=C(O)C(F)(F)F
InChIKey: HBKVYUDULOYWFM-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 1285 nM (pChEMBL 5.889999866485596)
Descriptors: MW 587.46, ALogP 7.18, HBA 6, HBD 4, PSA 112.58, QED 0.15
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: GCMHBHBSRRNKRX-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 412.49, ALogP 5.47, HBA 3, HBD 3, PSA 86.88, QED 0.42
Compound (SMILES): OCCN1CCN(C(=S)Nc2ccccc2)CC1
InChIKey: HHUJHVVWIFUAAH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 265.38, ALogP 0.99, HBA 3, HBD 2, PSA 38.74, QED 0.8
Compound (SMILES): Cc1ccc2nc(N/C(N)=N/C(=O)NC3CCCCC3)nc(C)c2c1
InChIKey: IJFNMWRASZLSEN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.43, ALogP 3.02, HBA 3, HBD 3, PSA 105.29, QED 0.58
Compound (SMILES): Cl.Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: IPBCHSLQJORNHZ-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  165 nM (pChEMBL 6.7829999923706055)
Descriptors: MW 431.35, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(-c2cc(Cl)ccc2O)n[nH]1
InChIKey: GDVYWOZPTMXQGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.92, ALogP 2.71, HBA 6, HBD 3, PSA 124.62, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccc(C)cc3O)n[nH]2)cc1
InChIKey: GEBAVROMWXDJSK-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 350.38, ALogP 3.3, HBA 4, HBD 4, PSA 107.11, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncc3c(-c4cccc(NC(=O)Cc5ccc(O)cc5)c4)c[nH]c3n2)cc1OC
InChIKey: IJUGXJFGNXBBTN-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  98 nM (pChEMBL 7.008999824523926)
Descriptors: MW 495.54, ALogP 5.27, HBA 7, HBD 4, PSA 121.39, QED 0.23
Compound (SMILES): CN1C(=O)C(=NN=C(S)N2CCOCC2)c2ccccc21
InChIKey: IJUHMHHYLXPELA-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 304.38, ALogP 0.99, HBA 4, HBD 1, PSA 57.5, QED 0.36
Compound (SMILES): Cc1ccc2[nH]c3ccccc3c(=O)c2c1
InChIKey: IJUUPTNWUKOVDJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 209.25, ALogP 2.99, HBA 1, HBD 1, PSA 32.86, QED 0.57
Compound (SMILES): Cl.OCCNc1nc(Nc2ccccc2)nc2ccccc12
InChIKey: IEESHRZXLXTGNI-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 200.01 nM (pChEMBL 6.699999809265137)
Descriptors: MW 280.33, ALogP 2.78, HBA 5, HBD 3, PSA 70.07, QED 0.67
Compound (SMILES): Cc1nc2ccc(-c3nc4cc(N)ccc4[nH]3)cc2[nH]1
InChIKey: IKRLPAYIOFBMEW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 263.3, ALogP 3, HBA 3, HBD 3, PSA 83.38, QED 0.46
Compound (SMILES): CC(Cc1ccc(NC(=O)c2ccc(CNCCCCc3ccccc3)cc2)cc1)NCCc1cccc(Cl)c1.Cl
InChIKey: GFOIFEADNDTLTA-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 3065 nM (pChEMBL 5.510000228881836)
Descriptors: MW 554.18, ALogP 7.47, HBA 3, HBD 3, PSA 53.16, QED 0.13
Compound (SMILES): Cl.N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)c1cccc(Br)c1
InChIKey: ILLOLNMUIJJFKF-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 443.39, ALogP 3.9, HBA 5, HBD 2, PSA 57.18, QED 0.61
Compound (SMILES): CC1CCN(Cc2ccc(NC(=O)c3cc4ccc5cccnc5c4[nH]3)cc2)CC1
InChIKey: ILMGWMKPCOEJRH-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 398.51, ALogP 5.2, HBA 3, HBD 2, PSA 61.02, QED 0.5
Compound (SMILES): Cc1ccc(-n2cc(CNCCc3nc(C)c[nH]3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: HYNDEBBGYDBODO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.48, ALogP 4.35, HBA 4, HBD 2, PSA 58.53, QED 0.46
Compound (SMILES): Cc1cc(C)c2nc(N3CCC(C(=O)NCCCN4CCC(N5CCCCC5)CC4)CC3)sc2c1
InChIKey: ILZUZHCKWZMMBI-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 497.75, ALogP 4.59, HBA 6, HBD 1, PSA 51.71, QED 0.57
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: HYXSSKKXUDSFOQ-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 3874 nM (pChEMBL 5.409999847412109)
Descriptors: MW 433.94, ALogP 4.2, HBA 5, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): Oc1ccccc1CN1CCC2(CCCN(Cc3ccccc3F)C2)C1
InChIKey: IGCYDMHHQHPMEJ-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 354.47, ALogP 4.02, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3c(=O)c(Oc4cc(C)cc(C)c4)c(C(F)(F)F)oc23)CC1
InChIKey: HZGGVGQQBZKOLA-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 476.5, ALogP 5.06, HBA 6, HBD 1, PSA 66.15, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(Cl)cc2NC(=O)C2COc3ccccc3O2)CC1
InChIKey: IGOVRSREVDROMJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 387.87, ALogP 2.87, HBA 5, HBD 1, PSA 54.04, QED 0.88
Compound (SMILES): Cc1ccc(Nc2ccnc(Nc3ccc4c(c3)CS(=O)(=O)C4)n2)cc1O.Cl
InChIKey: IMQCJNKNSLQKMD-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  416 nM (pChEMBL 6.38100004196167)
Descriptors: MW 382.45, ALogP 3.41, HBA 7, HBD 3, PSA 104.21, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(O)cc3)c2)cc1
InChIKey: GHGKKGUNIGFCES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 1551 nM (pChEMBL 5.809999942779541)
Descriptors: MW 340.4, ALogP 3.11, HBA 5, HBD 2, PSA 93.28, QED 0.76
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCCO3
InChIKey: IGUWUTUJRGNIDR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 556.46 nM (pChEMBL 6.25)
Descriptors: MW 340.4, ALogP 3.53, HBA 6, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)c2sc3ccccc3c2O)no1
InChIKey: IAOZPQYDZDPNRU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.3, ALogP 3.16, HBA 5, HBD 2, PSA 75.36, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)[nH]n2)c(O)c1
InChIKey: GIQLSYUQGQPQSU-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 440.53, ALogP 3.52, HBA 5, HBD 3, PSA 115.39, QED 0.56
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc4ccc5cccnc5c4[nH]3)cc2)CC1
InChIKey: IBSWNYUEVDLHHN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 413.53, ALogP 4.11, HBA 4, HBD 2, PSA 64.26, QED 0.52
Compound (SMILES): CN(C)Cc1c(O)ccc2oc(Cc3ccccc3)cc12
InChIKey: IIHQWGVGNVVDIB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high-throughput screening assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1697 (Screening assay (NPY-Y1 agonists).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1704 (Screening assay (CNGC inhibitors).), 1791 (Summary AID.)]
Measurement: EC50 = 14724 nM (pChEMBL 4.829999923706055)
Descriptors: MW 281.36, ALogP 3.79, HBA 3, HBD 1, PSA 36.61, QED 0.79
Compound (SMILES): Cn1nc2ccc3ccccc3c2nc1=N.I
InChIKey: IIOYZYFKXNWGTN-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 210.24, ALogP 1.6, HBA 4, HBD 1, PSA 54.56, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1
InChIKey: IOOQTPMIBHPREO-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK1.   (Class of assay: confirmatory) 
Measurement: IC50  48 nM (pChEMBL 7.318999767303467)
Descriptors: MW 597.61, ALogP 5.38, HBA 8, HBD 3, PSA 144.37, QED 0.22
Compound (SMILES): Cl.Oc1ccccc1CNCC12CC3CC(CC(C3)C1)C2
InChIKey: IOOTWDYHCUBPTO-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 271.4, ALogP 3.7, HBA 2, HBD 2, PSA 32.26, QED 0.87
Compound (SMILES): CCC(C)c1ccc(O)c(NC(=O)c2cncc(Br)c2)c1
InChIKey: ICKUJBPPTAGAHH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.23, ALogP 4.32, HBA 3, HBD 2, PSA 62.22, QED 0.81
Compound (SMILES): OCCn1c(CNCCCNc2nc3ccccc3[nH]2)cc2c(Cl)cc(Cl)cc21
InChIKey: JCEOIIIPEPYSSD-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 3073 nM (pChEMBL 5.510000228881836)
Descriptors: MW 432.36, ALogP 4.41, HBA 5, HBD 4, PSA 77.9, QED 0.3
Compound (SMILES): Cc1cc(-c2ccc(CNCc3ccsc3)cc2)ccc1S(=O)(=O)NCCN1CCCC1.O=C(O)C(F)(F)F
InChIKey: IWEFUJRFJGURJM-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6569 nM (pChEMBL 5.179999828338623)
Descriptors: MW 469.68, ALogP 4.39, HBA 5, HBD 2, PSA 61.44, QED 0.46
Compound (SMILES): COc1c(CNCCCCCCNCc2c(OC)c(OC)c3ccccc3c2OC)c(OC)c2ccccc2c1OC.CS(=O)(=O)O
InChIKey: IPRAQGHGHQOGCW-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 3234 nM (pChEMBL 5.489999771118164)
Descriptors: MW 576.73, ALogP 6.48, HBA 8, HBD 2, PSA 79.44, QED 0.14
Compound (SMILES): CCS(=O)(=O)O.CN(C)C(=O)c1cccc(COc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2Cl)c1
InChIKey: HKPVIFTWECXNPY-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 35849 nM (pChEMBL 4.446000099182129)
Descriptors: MW 428.92, ALogP 2.81, HBA 7, HBD 2, PSA 109.54, QED 0.76
Compound (SMILES): CC1CCN(C(=O)CSc2nc(-c3ccc(C(C)C)cc3)no2)CC1
InChIKey: HKTIQFRJHLRWHZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.5, ALogP 4.21, HBA 5, HBD 0, PSA 59.23, QED 0.75
Compound (SMILES): COc1ccccc1CCNC(=O)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: HKVXBEJKTRSCCR-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 1488 nM (pChEMBL 5.829999923706055)
Descriptors: MW 451.96, ALogP 3.44, HBA 6, HBD 1, PSA 70.59, QED 0.59
Compound (SMILES): Cc1c(Cc2ccccc2Br)cnc2nc(N)nc(N)c12.Cl
InChIKey: HRIOZZPKHOBAPP-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 4288 nM (pChEMBL 5.369999885559082)
Descriptors: MW 344.22, ALogP 2.85, HBA 5, HBD 2, PSA 90.71, QED 0.75
Compound (SMILES): Cc1ccc(Cn2cnc3cc(C(=O)Nc4ccc(-c5cccc(CN(C)C)c5)cc4)ccc3c2=O)o1
InChIKey: IXDLCKQBBWECOA-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 5983 nM (pChEMBL 5.21999979019165)
Descriptors: MW 492.58, ALogP 5.33, HBA 6, HBD 1, PSA 80.37, QED 0.33
Compound (SMILES): Cc1cc(OCCCN2CCCCC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1
InChIKey: IQQPUJLADMWZEV-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6706 nM (pChEMBL 5.170000076293945)
Descriptors: MW 580.51, ALogP 6.68, HBA 6, HBD 1, PSA 91.66, QED 0.2
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIKey: HSBABDCPWMXWQN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 346.31, ALogP 4.54, HBA 3, HBD 2, PSA 58.95, QED 0.73
Compound (SMILES): Cl.O=C(CNC1CCCCC1)c1ccc(O)c(O)c1
InChIKey: IRACFPUZETUEIN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP 2.2, HBA 4, HBD 3, PSA 69.56, QED 0.56
Compound (SMILES): CCCN(CC1CC1)c1ncc(-c2cccc(CNCCC3CCCN3C)c2)cn1
InChIKey: HMBREJCXKAPQSA-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 3004 nM (pChEMBL 5.519999980926514)
Descriptors: MW 407.61, ALogP 4.34, HBA 5, HBD 1, PSA 44.29, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccncc1)c1ccc(Cl)cc1Cl
InChIKey: IYLHACLYXXXIOJ-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 420.68, ALogP 5.55, HBA 3, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): CC(Nc1ccnc2cc(Cl)ccc12)c1ccc(S(N)(=O)=O)cc1
InChIKey: IRUBGWZKUGVIQU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 14934 nM (pChEMBL 4.829999923706055)
Descriptors: MW 361.85, ALogP 3.71, HBA 4, HBD 2, PSA 85.08, QED 0.74
Compound (SMILES): COc1ccc(-c2nonc2NC(=O)c2cccc(Cl)c2)cc1OC
InChIKey: IYTUWYOBMXKSBS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 359.77, ALogP 3.66, HBA 6, HBD 1, PSA 86.48, QED 0.75
Compound (SMILES): O=C(Nc1cccc(-c2csc(-c3ccccc3)n2)c1)c1cccs1
InChIKey: IYYXLBPJIUPROM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.48, ALogP 5.79, HBA 4, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)sc2C)cc1
InChIKey: IZBVFEBRVULVNU-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 420.49, ALogP 3.68, HBA 6, HBD 1, PSA 85.36, QED 0.62
Compound (SMILES): O=C(O)C(F)(F)F.O=c1[nH]ccc2nc(N[C@@H]3CCNC3)nc(Nc3cc(Cl)cc(Cl)c3)c12
InChIKey: HTVGKRIZIDNFRD-RFVHGSKJSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK4.   (Class of assay: confirmatory) 
Measurement: IC50  446 nM (pChEMBL 6.35099983215332)
Descriptors: MW 391.26, ALogP 3.14, HBA 6, HBD 4, PSA 94.73, QED 0.55
Compound (SMILES): CC(C)C(C(=O)n1ncc2c3c(N)nc(N)nc3ccc21)C(C)C
InChIKey: HUAGTBJJPBUYGG-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 2056 nM (pChEMBL 5.690000057220459)
Descriptors: MW 326.4, ALogP 2.71, HBA 7, HBD 2, PSA 112.71, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Cl)ccc3O)c(=O)n2C1c1ccc(OC)cc1
InChIKey: HNTLASMDVDSBKJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.96, ALogP 3.17, HBA 8, HBD 1, PSA 90.12, QED 0.56
Compound (SMILES): CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21.Cl
InChIKey: HUEYSSLYFJVUIS-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): CC(C)CNCc1cccc(-c2ccc(CN(C(=O)NCCc3ccccc3)C3CCN(Cc4ccccc4)CC3)cc2)c1.O=C(O)C(F)(F)F
InChIKey: HUPXBHJMIFMEKT-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 3391 nM (pChEMBL 5.46999979019165)
Descriptors: MW 588.84, ALogP 7.52, HBA 3, HBD 2, PSA 47.61, QED 0.17
Compound (SMILES): CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3O)c(=O)n2C1c1ccc(OC)c2ccccc12
InChIKey: HURFFFRCSHQNDT-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 500.58, ALogP 3.67, HBA 8, HBD 1, PSA 90.12, QED 0.42
Compound (SMILES): N#Cc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1
InChIKey: IZYHVTAYLHFZSP-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 314.35, ALogP 2.67, HBA 6, HBD 2, PSA 106.54, QED 0.59
Compound (SMILES): CC(NCCc1cccc(Cl)c1)C(O)c1ccc(OCCCCCCOc2ccc(C(O)C(C)NCCc3cccc(Cl)c3)cc2)cc1
InChIKey: HOMPZAOREXDPRP-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 3577 nM (pChEMBL 5.449999809265137)
Descriptors: MW 693.76, ALogP 8.52, HBA 6, HBD 4, PSA 82.98, QED 0.07
Compound (SMILES): COc1ccc(-n2ccnc2SCC(=O)Nc2cc(C)ccc2C)c(OC)c1
InChIKey: JAKRPPRRAOYEHH-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 397.5, ALogP 4.24, HBA 6, HBD 1, PSA 65.38, QED 0.6
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3Cc2cccc(F)c2)n1
InChIKey: IUBIUOFPWZSBMU-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 307.33, ALogP 2.94, HBA 5, HBD 2, PSA 82.75, QED 0.6
Compound (SMILES): CCCCCCn1ccc2c3c(N)nc(N)nc3ccc21
InChIKey: HOVYALVNKLTTPO-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 283.38, ALogP 3.33, HBA 5, HBD 2, PSA 82.75, QED 0.7
Compound (SMILES): OC(c1ccccc1)C1CN(Cc2ccccc2)CCC1(O)c1ccccc1
InChIKey: IUOKAJBTLLBDLO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 43.7, QED 0.71
Compound (SMILES): COc1cc(NC(=O)/C=C/c2ccc(-c3ccccc3)cc2)ccc1OCCN(C(C)C)C(C)C.Cl
InChIKey: HPOCWMJMXPOANA-PUBYZPQMSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 3915 nM (pChEMBL 5.409999847412109)
Descriptors: MW 472.63, ALogP 6.51, HBA 4, HBD 1, PSA 50.8, QED 0.32
Compound (SMILES): COc1ccc(CNCCCCCCNCc2ccc(OC)c3ccccc23)c2ccccc12.Cl
InChIKey: IVKHEEBSFAGIOA-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 456.63, ALogP 6.45, HBA 4, HBD 2, PSA 42.52, QED 0.23
Compound (SMILES): COc1c(CCNCCCCNCCc2cc(Cl)c3ccccc3c2OC)cc(Cl)c2ccccc12.CS(=O)(=O)O
InChIKey: IVNIZCIOENAMPX-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6064 nM (pChEMBL 5.21999979019165)
Descriptors: MW 525.52, ALogP 7.06, HBA 4, HBD 2, PSA 42.52, QED 0.18
Compound (SMILES): Cl.O=c1nc(NCCCNCc2cc3c(Cl)cc(Cl)cc3[nH]2)[nH]c2ccsc12
InChIKey: HJSNFOXYSUAZAM-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 2043 nM (pChEMBL 5.690000057220459)
Descriptors: MW 422.34, ALogP 4.36, HBA 5, HBD 4, PSA 85.6, QED 0.33
Compound (SMILES): Cc1ccnc(NC(c2cccc(Cl)c2Cl)c2ccc3cccnc3c2O)c1
InChIKey: HQICAVDTVBACIN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 410.3, ALogP 6.15, HBA 4, HBD 2, PSA 58.04, QED 0.42
Compound (SMILES): CCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(CC)c2ccccc2)n1
InChIKey: KOTDUKAFCDYLDR-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 4898 nM (pChEMBL 5.309999942779541)
Descriptors: MW 379.46, ALogP 3.35, HBA 5, HBD 2, PSA 92.67, QED 0.66