lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC1=C2C(=Nc3ccccc3SC2c2ccccc2)c2ccccc21
InChIKey: JCQXDZORMHGERU-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 341.44, ALogP 5.94, HBA 3, HBD 1, PSA 32.59, QED 0.59
Compound (SMILES): OC(CNC1CCCCC1)Cn1c2ccc(I)cc2c2cc(I)ccc21
InChIKey: JWFSARIOZVATFH-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 574.24, ALogP 5.29, HBA 3, HBD 2, PSA 37.19, QED 0.41
Compound (SMILES): COc1cccc(O)c1CN1CCC2(CCCN(Cc3ccc(F)cc3)C2)C1
InChIKey: JDDWQQMMYFXZHN-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 384.5, ALogP 4.03, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): O=C(Nc1ccsc1C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: JDIGPHCBSICQLW-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 346.43, ALogP 4.2, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): COc1cc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc(OC)c1OC
InChIKey: KCKHGNJOTBFCBT-UHFFFAOYSA-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  77 nM (pChEMBL 7.113999843597412)
Descriptors: MW 608.61, ALogP 6.76, HBA 9, HBD 2, PSA 111.9, QED 0.19
Compound (SMILES): O=C(NCCc1cccc(Cl)c1Cl)c1ccc(N2CCN(c3ccncc3)CC2)nc1.O=C(O)C(F)(F)F
InChIKey: KJDFTFTXHNSCGZ-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 = 7787 nM (pChEMBL 5.110000133514404)
Descriptors: MW 456.38, ALogP 4.08, HBA 5, HBD 1, PSA 61.36, QED 0.61
Compound (SMILES): COc1ccc(O)c(C(=O)c2cc(C(=O)NCCc3ccccc3)c(=O)n(CCc3ccccc3)c2)c1
InChIKey: JWWJZOOPMCFRLZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 496.56, ALogP 4.01, HBA 6, HBD 2, PSA 97.63, QED 0.32
Compound (SMILES): Oc1c(Br)cc2oc3c(c2c1CNCc1ccccc1)CCCC3
InChIKey: JWWRXYGDPUKNMF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 386.29, ALogP 5.07, HBA 3, HBD 2, PSA 45.4, QED 0.66
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: KCQAMDDVQXZDMS-OIDHKYIRSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 692.92, ALogP 5.11, HBA 7, HBD 3, PSA 128.28, QED 0.19
Compound (SMILES): COc1ccc(CCNCCCCNCCc2ccc(OC)c3ccccc23)c2ccccc12.CS(=O)(=O)O
InChIKey: KKKQFAZBJMRGLF-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 = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 456.63, ALogP 5.75, HBA 4, HBD 2, PSA 42.52, QED 0.25
Compound (SMILES): COc1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)nc(NCCCc3ccccc3)c2c1
InChIKey: KKTVOZJSFSHRRD-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 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 477.61, ALogP 4.74, HBA 7, HBD 1, PSA 79.82, QED 0.49
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4ccccc4OC)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIKey: JFLGHEZXYKFFKA-UHFFFAOYSA-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  706 nM (pChEMBL 6.151000022888184)
Descriptors: MW 543.59, ALogP 4.13, HBA 11, HBD 4, PSA 181.26, QED 0.19
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. 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 = 4398 nM (pChEMBL 5.360000133514404)
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: 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 = 8099 nM (pChEMBL 5.090000152587891)
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), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia coli assessed as reduction in consumption of NADPH using DHF as substrate by fluorescence method
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
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 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK4.   (Class of assay: confirmatory) 
Measurement: IC50  134 nM (pChEMBL 6.873000144958496)
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: 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 = 3016 nM (pChEMBL 5.519999980926514)
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-QAMTZSDWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration against cytochrome P450 2D6
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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: 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 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: 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  967 nM (pChEMBL 6.014999866485596)
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: 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 = 3138 nM (pChEMBL 5.5)
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: 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 = 6262 nM (pChEMBL 5.199999809265137)
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: 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 = 4259 nM (pChEMBL 5.369999885559082)
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: 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 > 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: 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 = 3240 nM (pChEMBL 5.489999771118164)
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: 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 = 5868 nM (pChEMBL 5.230000019073486)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of p110gamma
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
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: 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 = 1385 nM (pChEMBL 5.860000133514404)
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: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
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: 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 = 1608 nM (pChEMBL 5.789999961853027)
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: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine 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: 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 = 891.3 nM (pChEMBL 6.050000190734863)
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: 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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 340.43, ALogP 3.02, HBA 3, HBD 3, PSA 105.29, QED 0.58
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(-c2cc(Cl)ccc2O)n[nH]1
InChIKey: GDVYWOZPTMXQGS-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 462.92, ALogP 2.71, HBA 6, HBD 3, PSA 124.62, QED 0.54
Compound (SMILES): CN1C(=O)C(=NN=C(S)N2CCOCC2)c2ccccc21
InChIKey: IJUHMHHYLXPELA-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 = 6231 nM (pChEMBL 5.210000038146973)
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: 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 = 7079.5 nM (pChEMBL 5.150000095367432)
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. 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 = 63.37 nM (pChEMBL 7.199999809265137)
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: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
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: 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 = 3188 nM (pChEMBL 5.5)
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: 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 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: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
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: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine 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: 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 = 3016 nM (pChEMBL 5.519999980926514)
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: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine 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: 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 = 464 nM (pChEMBL 6.329999923706055)
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: 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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 387.87, ALogP 2.87, HBA 5, HBD 1, PSA 54.04, QED 0.88
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCCO3
InChIKey: IGUWUTUJRGNIDR-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
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: 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 = 50118.7 nM (pChEMBL 4.300000190734863)
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: 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 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: 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 > 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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: 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 = 2428 nM (pChEMBL 5.619999885559082)
Descriptors: MW 210.24, ALogP 1.6, HBA 4, HBD 1, PSA 54.56, QED 0.57
Compound (SMILES): Cl.Oc1ccccc1CNCC12CC3CC(CC(C3)C1)C2
InChIKey: IOOTWDYHCUBPTO-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 > 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: 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. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: 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 = 5645 nM (pChEMBL 5.25)
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: 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 = 3023 nM (pChEMBL 5.519999980926514)
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: 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 = 4454 nM (pChEMBL 5.349999904632568)
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: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (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: 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 = 44668.4 nM (pChEMBL 4.349999904632568)
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: 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 = 1470 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: 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 = 6607 nM (pChEMBL 5.179999828338623)
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: 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 = 8099 nM (pChEMBL 5.090000152587891)
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: 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 = 6949 nM (pChEMBL 5.159999847412109)
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: 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 = 10000 nM (pChEMBL 5)
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: 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 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: 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 = 3138 nM (pChEMBL 5.5)
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: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.68, ALogP 5.55, HBA 3, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): COc1ccc(-c2nonc2NC(=O)c2cccc(Cl)c2)cc1OC
InChIKey: IYTUWYOBMXKSBS-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 > 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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.49, ALogP 3.68, HBA 6, HBD 1, PSA 85.36, QED 0.62
Compound (SMILES): CC(C)C(C(=O)n1ncc2c3c(N)nc(N)nc3ccc21)C(C)C
InChIKey: HUAGTBJJPBUYGG-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 = 1802 nM (pChEMBL 5.739999771118164)
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: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
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: 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 > 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: 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 = 1821 nM (pChEMBL 5.739999771118164)
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: 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 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: 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 = 777 nM (pChEMBL 6.110000133514404)
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: 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 = 5798 nM (pChEMBL 5.239999771118164)
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: 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 > 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: 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 = 254 nM (pChEMBL 6.590000152587891)
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: 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 > 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: 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 = 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: 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 = 2315 nM (pChEMBL 5.630000114440918)
Descriptors: MW 472.63, ALogP 6.51, HBA 4, HBD 1, PSA 50.8, QED 0.32