lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Cc1ccc(OCCCCOc2ccccc2)cc1)NCCc1ccc(Oc2ccccc2)cc1
InChIKey: MQOONXGYWYJEEH-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 = 1407 nM (pChEMBL 5.849999904632568)
Descriptors: MW 495.66, ALogP 7.48, HBA 4, HBD 1, PSA 39.72, QED 0.17
Compound (SMILES): Cc1cc(C(=O)Nc2nc(-c3ccccn3)nc3ccsc23)no1
InChIKey: MXDSGSQLVDMQQM-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 = 2347 nM (pChEMBL 5.630000114440918)
Descriptors: MW 337.36, ALogP 3.3, HBA 7, HBD 1, PSA 93.8, QED 0.62
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1.Cl
InChIKey: MXJUOYXSYWPMAR-IHFNEQFUSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 471.52, ALogP -0.79, HBA 11, HBD 4, PSA 160.88, QED 0.33
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc1OC
InChIKey: MXWHNRXHBNXEFT-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 = 2116 nM (pChEMBL 5.670000076293945)
Descriptors: MW 331.38, ALogP 4.31, HBA 4, HBD 1, PSA 60.03, QED 0.61
Compound (SMILES): CN(C)c1ccc(-c2nc3cc(N)ccc3[nH]2)cc1
InChIKey: MYBHZNWJSKGXNY-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 252.32, ALogP 2.88, HBA 3, HBD 2, PSA 57.94, QED 0.69
Compound (SMILES): Cn1cc(-c2ccnc3[nH]c(-c4cccc(CNC5CCC(O)CC5)c4)cc23)cn1.O=C(O)C(F)(F)F
InChIKey: MYGYJWOTWQMAFN-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  46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 401.51, ALogP 4.02, HBA 5, HBD 3, PSA 78.76, QED 0.47
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NCc4ccccc4)c(=N)n3CCCn3ccnc3)c(=O)n2c1
InChIKey: MSFKGKOXQMOMLS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.53, ALogP 2.65, HBA 8, HBD 2, PSA 110.07, QED 0.36
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc4oc5ccc(-c6[nH]c(-c7ccc(O)cc7)nc6-c6ccccc6)cc5c4c3)c(-c3ccccc3)[nH]2)cc1
InChIKey: LFPPEIQRWSPQQB-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 636.71, ALogP 10.45, HBA 5, HBD 4, PSA 110.96, QED 0.15
Compound (SMILES): CC(C)CN1CCN(CCNc2c3ccccc3nc3ccccc23)CC1
InChIKey: MSOZAKPHAYVLJC-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 = 1386 nM (pChEMBL 5.860000133514404)
Descriptors: MW 362.52, ALogP 4.07, HBA 4, HBD 1, PSA 31.4, QED 0.67
Compound (SMILES): O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccs1.O=C(O)C(F)(F)F
InChIKey: MZEVSAQYMSPYAL-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 377.51, ALogP 4.32, HBA 4, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): COCCCNc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12
InChIKey: LNCQTACSQDTWBW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.45, ALogP 3.41, HBA 8, HBD 1, PSA 82.8, QED 0.46
Compound (SMILES): Cc1ccc(C)c2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIKey: LNLGKPXCIJXZGA-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 2592 nM (pChEMBL 5.590000152587891)
Descriptors: MW 386.43, ALogP 3.38, HBA 7, HBD 0, PSA 92.72, QED 0.51
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCOCC1)OCO3.O=C(O)C(F)(F)F
InChIKey: LNYXKMNBTLZMTL-SNYZSRNZSA-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 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 491.5, ALogP 1.64, HBA 10, HBD 1, PSA 112.35, QED 0.43
Compound (SMILES): COc1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
InChIKey: LODBZNCGZZUXFY-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 = 1854 nM (pChEMBL 5.730000019073486)
Descriptors: MW 360.5, ALogP 5.01, HBA 3, HBD 0, PSA 15.71, QED 0.57
Compound (SMILES): COCCOc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1Cl
InChIKey: MTSQFRNLEZFOKG-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  152 nM (pChEMBL 6.817999839782715)
Descriptors: MW 627.05, ALogP 7.41, HBA 8, HBD 2, PSA 102.67, QED 0.15
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cccc(O)c5c(=O)[nH]4)CC3)c2c1.Cl
InChIKey: LHVKKVONRKYMEZ-UQIIZPHYSA-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 474.56, ALogP 3.08, HBA 7, HBD 4, PSA 110.71, QED 0.33
Compound (SMILES): COc1cccc(CCc2c(CCNCCCCCCNCCc3ccccc3)ccc(OC)c2OC)c1.Cl
InChIKey: LIFFDMAZTFIVOT-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 = 2322 nM (pChEMBL 5.630000114440918)
Descriptors: MW 518.74, ALogP 6.02, HBA 5, HBD 2, PSA 51.75, QED 0.19
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4O)n[nH]3)cc2)CC(C)O1
InChIKey: NBKLJDOWJLNSOU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.52, ALogP 2.83, HBA 6, HBD 3, PSA 124.62, QED 0.54
Compound (SMILES): COc1cccc2c(NCCNc3ccnc4c(OC)cccc34)ccnc12
InChIKey: OBEXOFONJDJASX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human alpha1A adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 374.44, ALogP 4.32, HBA 6, HBD 2, PSA 68.3, QED 0.47
Compound (SMILES): COc1cc2ccccc2cc1CCNCCCCNCCc1cc2ccccc2cc1OC.CS(=O)(=O)O
InChIKey: OBIRGAVUTFSGJV-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 = 4708 nM (pChEMBL 5.329999923706055)
Descriptors: MW 456.63, ALogP 5.75, HBA 4, HBD 2, PSA 42.52, QED 0.25
Compound (SMILES): Cc1ccc(CN2CCC(C(=O)Nc3ccc(-c4cc5ccccc5[nH]4)cc3)CC2)o1
InChIKey: OBJNNBMWUAKVOJ-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 413.52, ALogP 5.59, HBA 3, HBD 2, PSA 61.27, QED 0.45
Compound (SMILES): Cc1cc(NC(c2ccc(Cl)cc2)c2ccc3cccnc3c2O)no1
InChIKey: KHODOHYLNGOJEK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 365.82, ALogP 5.09, HBA 5, HBD 2, PSA 71.18, QED 0.53
Compound (SMILES): Cc1ccccc1CCNC(=O)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: KOJCDDIULZQJJT-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 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 435.96, ALogP 3.74, HBA 5, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): CS(=O)(=O)O.FC(F)(F)COc1ccc2ccccc2c1CCNCCCCNCCc1c(OCC(F)(F)F)ccc2ccccc12
InChIKey: KAWPCBFZQAXQOU-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 = 13108 nM (pChEMBL 4.880000114440918)
Descriptors: MW 592.62, ALogP 7.62, HBA 4, HBD 2, PSA 42.52, QED 0.11
Compound (SMILES): Cc1nc(C)c(C2CCC(c3ccc(Cl)cc3)CC2)c(O)c1Cl
InChIKey: KAXKBGORPSMNKI-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 = 6723 nM (pChEMBL 5.170000076293945)
Descriptors: MW 350.29, ALogP 6.15, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1)c1ccc(Oc2ccccc2)cc1
InChIKey: KBAPFMBPXXRZKD-NDEPHWFRSA-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 = 4438 nM (pChEMBL 5.349999904632568)
Descriptors: MW 513.68, ALogP 5.74, HBA 5, HBD 1, PSA 54.04, QED 0.33
Compound (SMILES): Cc1nc(NC2=NCN(CCCN3CCOCC3)CN2)nc2c(C)cccc12
InChIKey: KUXGPKHPAUIQQQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.5, ALogP 1.56, HBA 8, HBD 2, PSA 77.91, QED 0.81
Compound (SMILES): Nc1nccc(-c2ccc3c(/C=C/c4ccccc4)cnc(N)c3c2)n1
InChIKey: JJWILIFLCHRBMY-VOTSOKGWSA-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 = 16268 nM (pChEMBL 4.789999961853027)
Descriptors: MW 339.4, ALogP 4.03, HBA 5, HBD 2, PSA 90.71, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N3CCN(c4ccncc4)CC3)cn2)cc1F.O=C(O)C(F)(F)F
InChIKey: JJWJYWDBDCQOKJ-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 = 2931 nM (pChEMBL 5.53000020980835)
Descriptors: MW 391.45, ALogP 3.5, HBA 5, HBD 1, PSA 61.36, QED 0.74
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1.Cl
InChIKey: KVBQCJXMSFJOFP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition fibroblast growth factor receptor TK kinase activity at a concentration of 2 uM
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 475.36, ALogP 4.43, HBA 5, HBD 1, PSA 62.74, QED 0.59
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3ccco3)cc2)no1
InChIKey: JKFJOGRDVPVUMJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 444.27, ALogP 6.03, HBA 6, HBD 1, PSA 90.39, QED 0.39
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccs1)N(CCc1ccccc1)C(=O)c1ccco1
InChIKey: KVRONVFSLVQHAC-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 436.58, ALogP 5.22, HBA 4, HBD 1, PSA 62.55, QED 0.53
Compound (SMILES): COc1ccc(CCN2CCC(CN(C)Cc3cnn(-c4ccccc4)c3)CC2)cc1
InChIKey: JKRALBAWWDRRPL-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 418.59, ALogP 4.27, HBA 5, HBD 0, PSA 33.53, QED 0.52
Compound (SMILES): Nc1ccnc(N2CCC(CCOc3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)CC2)c1
InChIKey: KVYLHFXSOBMNBZ-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 = 5612 nM (pChEMBL 5.25)
Descriptors: MW 484.44, ALogP 5.94, HBA 5, HBD 1, PSA 64.27, QED 0.45
Compound (SMILES): COc1ccc2cc(-c3nc(-c4c(Cl)cccc4Cl)[nH]c3-c3ccnc(NCCC4CCCN4C)c3)ccc2c1.O=C(O)C(F)(F)F
InChIKey: JRPFQIZTAOAARA-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 = 4529 nM (pChEMBL 5.340000152587891)
Descriptors: MW 572.54, ALogP 8.17, HBA 5, HBD 2, PSA 66.07, QED 0.2
Compound (SMILES): Cl.OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: KQGJIKWDFWLCHO-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.96, ALogP 4.66, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): Cc1cc(OCCCN2CCCC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(C#N)cc(C(F)(F)F)c1
InChIKey: JRXZXLRGUOCMDT-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 = 7532 nM (pChEMBL 5.119999885559082)
Descriptors: MW 600.04, ALogP 6.65, HBA 6, HBD 1, PSA 91.66, QED 0.2
Compound (SMILES): COc1cccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)c1
InChIKey: KRJOUGBAJCNBKK-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 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 319.37, ALogP 2.81, HBA 6, HBD 2, PSA 91.98, QED 0.61
Compound (SMILES): Nc1c2c(nc3ccc(Oc4ccc(Br)cc4Br)cc13)CCCC2
InChIKey: JMXNMDSRGXWJAQ-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 = 4018 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.16, ALogP 6.01, HBA 3, HBD 1, PSA 48.14, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(O)c(CNC2CCCCC2)c1
InChIKey: JTVHIQJYLQMKRA-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 261.41, ALogP 4.11, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): CC(Oc1ccc(NC(=O)c2cccs2)cc1)C(=O)c1ccc(Cl)cc1
InChIKey: KYFSFPKFVYKTCB-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 385.87, ALogP 5.3, HBA 4, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): Cl.N=C(N)NN=Cc1c2ccccc2c(Cl)c2cc(Cl)ccc12
InChIKey: KTBIMQOXLRTPOJ-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 = 6659 nM (pChEMBL 5.179999828338623)
Descriptors: MW 331.21, ALogP 4.12, HBA 2, HBD 3, PSA 74.26, QED 0.29
Compound (SMILES): CN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)c(C(F)(F)F)oc23)CC1
InChIKey: JIGGCYGJVLLBDQ-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 = 1835 nM (pChEMBL 5.739999771118164)
Descriptors: MW 490.52, ALogP 5.35, HBA 6, HBD 1, PSA 66.15, QED 0.53
Compound (SMILES): Cc1cc(N2CCN(C3CCCCC3)CC2)nc2cccc(O)c12
InChIKey: KZNQZEDBPCRWRJ-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 325.46, ALogP 3.7, HBA 4, HBD 1, PSA 39.6, QED 0.91
Compound (SMILES): COc1ccc(Cn2ncc3c4c(N)nc(N)nc4ccc32)cc1OC
InChIKey: MHHUFJORPXSANW-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 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 350.38, ALogP 2.21, HBA 8, HBD 2, PSA 114.1, QED 0.58
Compound (SMILES): CC(C)NCc1ccc(OCc2cccc(COc3ccc(CNC(C)C)cc3I)c2)c(I)c1.Cl
InChIKey: MNWCUOZUKJPCQR-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 = 3236 nM (pChEMBL 5.489999771118164)
Descriptors: MW 684.4, ALogP 7.05, HBA 4, HBD 2, PSA 42.52, QED 0.2
Compound (SMILES): CCOC(=O)c1cn(CC)c2cc(N(C)CCc3ccc(OC)c(OC)c3)c(F)cc2c1=O
InChIKey: MHYOLZRPLFWQHQ-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 456.51, ALogP 4.03, HBA 7, HBD 0, PSA 70, QED 0.45
Compound (SMILES): CCOc1cc2c(cc1OCC)C(c1cc(OC)c(O)cc1Cl)NCC2
InChIKey: MIOCKRHUPUDHKN-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 377.87, ALogP 4.09, HBA 5, HBD 2, PSA 59.95, QED 0.79
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cc(C)ccc5s4)CC3)c2c1.O=C(O)C(=O)O
InChIKey: LVCWXUFXLUNELM-SNYZSRNZSA-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 = 7787 nM (pChEMBL 5.110000133514404)
Descriptors: MW 461.63, ALogP 5.05, HBA 6, HBD 2, PSA 57.62, QED 0.4
Compound (SMILES): O=c1nc(C=Cc2ccc(Br)cc2)oc2ccccc12
InChIKey: MIWSMVFRSRGVDM-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 328.17, ALogP 4.12, HBA 3, HBD 0, PSA 43.1, QED 0.71
Compound (SMILES): CCCOc1cc2c(cc1OCCC)C(C=Cc1ccc(Cl)cc1Cl)=NC(C)C2.Cl
InChIKey: LWCDVZJDTZEVET-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 = 1315 nM (pChEMBL 5.880000114440918)
Descriptors: MW 432.39, ALogP 7.02, HBA 3, HBD 0, PSA 30.82, QED 0.45
Compound (SMILES): O=C(COc1ccccc1)Nn1cnc2ccccc21
InChIKey: MCTBXFJSGXTMMQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.29, ALogP 2.19, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)NCCN4CCN(c5ccccc5F)CC4)cc23)c1
InChIKey: LCUDPYILJFKBKX-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 493.61, ALogP 4, HBA 7, HBD 1, PSA 62.63, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccncc2)cc1
InChIKey: LDFWEYVSIXIDAD-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 381.82, ALogP 4.25, HBA 4, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CCCN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIKey: MKKSZEUBFZKMQM-CSKARUKUSA-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 = 6613 nM (pChEMBL 5.179999828338623)
Descriptors: MW 524.54, ALogP 7.39, HBA 2, HBD 1, PSA 39.34, QED 0.33
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OC(=O)c2ccccc21
InChIKey: LDKDGDIWEUUXSH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 430.54, ALogP 6.42, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): COc1cc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc(OC)c1OC
InChIKey: MDRZBFNKPZFCGE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.46, ALogP 3.01, HBA 6, HBD 1, PSA 62.85, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)Cn2c(C)c(C#N)c3ccccc32)c1
InChIKey: MEDFKFHQIXAAGU-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 319.36, ALogP 3.47, HBA 4, HBD 1, PSA 67.05, QED 0.8
Compound (SMILES): CCCN1CCN(CCCCNc2c3ccccc3nc3ccccc23)CC1.Cl
InChIKey: MEMXTTZWRJOEIN-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 = 4503 nM (pChEMBL 5.349999904632568)
Descriptors: MW 376.55, ALogP 4.61, HBA 4, HBD 1, PSA 31.4, QED 0.46
Compound (SMILES): CCN1CCN(CCCNc2c3ccccc3nc3ccccc23)CC1.Cl
InChIKey: MERKNHZUJWLORD-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 = 3003 nM (pChEMBL 5.519999980926514)
Descriptors: MW 348.49, ALogP 3.83, HBA 4, HBD 1, PSA 31.4, QED 0.54
Compound (SMILES): N#CC(c1ccc(Cl)cc1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: MEUVBYOWCXHDLY-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 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): CN(C)Cc1cccc(-c2ccc(NC(=O)c3ccc4c(=O)n(CC5CCCO5)cnc4c3)cc2)c1
InChIKey: LSBXZKKKSBFPTB-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 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 482.58, ALogP 4.56, HBA 6, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): COc1ccc2nccc([C@H](O)CN3CCC(NCc4ccc5c(c4C)OCCO5)CC3)c2n1.Cl
InChIKey: LYOOXKBOHWHVCZ-VZYDHVRKSA-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 = 3533 nM (pChEMBL 5.449999809265137)
Descriptors: MW 464.57, ALogP 3.01, HBA 8, HBD 2, PSA 88.97, QED 0.55
Compound (SMILES): N#Cc1c(N)n(CCc2ccc(F)cc2)c2nc3ccccc3nc12
InChIKey: MLRFWAUKRGIPTK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.35, ALogP 3.42, HBA 5, HBD 1, PSA 80.52, QED 0.62
Compound (SMILES): Cc1cccc(C)c1OC(=O)CSc1nnc(-c2ccccc2O)o1
InChIKey: MFSXUZSBFVWAKZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.4, ALogP 3.76, HBA 7, HBD 1, PSA 85.45, QED 0.42
Compound (SMILES): CCN(CC)CCCOc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1F
InChIKey: MGAJFDXBBJDXDR-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 = 4078 nM (pChEMBL 5.389999866485596)
Descriptors: MW 665.72, ALogP 7.98, HBA 8, HBD 2, PSA 96.68, QED 0.12
Compound (SMILES): COc1cc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)c2cc1OC.Cl
InChIKey: MMYWCOYIFMCIMW-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 = 3882 nM (pChEMBL 5.409999847412109)
Descriptors: MW 400.48, ALogP 5.75, HBA 6, HBD 2, PSA 68.3, QED 0.43
Compound (SMILES): Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: LOQNUBSFUPCIAL-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 391.49, ALogP 4.52, HBA 2, HBD 2, PSA 48.13, QED 0.67
Compound (SMILES): CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LJOQGZACKSYWCH-WZBLMQSHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 29116.6 nM (pChEMBL 4.539999961853027)
Descriptors: MW 326.44, ALogP 3.4, HBA 4, HBD 1, PSA 45.59, QED 0.94
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1
InChIKey: MPEZJSYGXVVBLY-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 343.39, ALogP 4.49, HBA 3, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): CC1CN(C(=O)c2sc3ccccc3c2Cl)CC(C)O1
InChIKey: LJXMGMZOYDGWON-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 309.82, ALogP 3.8, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2NC2CCCCC2)cc1
InChIKey: LKAMDZUYTXTHDM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.42, ALogP 4.35, HBA 5, HBD 1, PSA 63.59, QED 0.77
Compound (SMILES): COc1ccc2ncc(C#N)c(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1.Cl
InChIKey: LRHYVKQRVLNDPQ-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 = 3063 nM (pChEMBL 5.510000228881836)
Descriptors: MW 458.56, ALogP 3.68, HBA 7, HBD 1, PSA 79.64, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N3CCN(c4ccncc4)CC3)cc2)cc1F.O=C(O)C(F)(F)F
InChIKey: LRLFYACOESQOBJ-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 = 8014 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.46, ALogP 4.11, HBA 4, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): CC(Cc1ccc(OCCCCOc2ccccc2)cc1)NCCc1ccc(Oc2ccccc2)cc1
InChIKey: MQOONXGYWYJEEH-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 = 1499 nM (pChEMBL 5.820000171661377)
Descriptors: MW 495.66, ALogP 7.48, HBA 4, HBD 1, PSA 39.72, QED 0.17
Compound (SMILES): Cc1cc(C(=O)Nc2nc(-c3ccccn3)nc3ccsc23)no1
InChIKey: MXDSGSQLVDMQQM-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 = 2948 nM (pChEMBL 5.53000020980835)
Descriptors: MW 337.36, ALogP 3.3, HBA 7, HBD 1, PSA 93.8, QED 0.62
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1.Cl
InChIKey: MXJUOYXSYWPMAR-IHFNEQFUSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 471.52, ALogP -0.79, HBA 11, HBD 4, PSA 160.88, QED 0.33
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc1OC
InChIKey: MXWHNRXHBNXEFT-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 = 2964 nM (pChEMBL 5.53000020980835)
Descriptors: MW 331.38, ALogP 4.31, HBA 4, HBD 1, PSA 60.03, QED 0.61
Compound (SMILES): CN(C)c1ccc(-c2nc3cc(N)ccc3[nH]2)cc1
InChIKey: MYBHZNWJSKGXNY-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 252.32, ALogP 2.88, HBA 3, HBD 2, PSA 57.94, QED 0.69
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NCc4ccccc4)c(=N)n3CCCn3ccnc3)c(=O)n2c1
InChIKey: MSFKGKOXQMOMLS-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  29800 nM (pChEMBL 4.526000022888184)
Descriptors: MW 467.53, ALogP 2.65, HBA 8, HBD 2, PSA 110.07, QED 0.36
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc4oc5ccc(-c6[nH]c(-c7ccc(O)cc7)nc6-c6ccccc6)cc5c4c3)c(-c3ccccc3)[nH]2)cc1
InChIKey: LFPPEIQRWSPQQB-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 636.71, ALogP 10.45, HBA 5, HBD 4, PSA 110.96, QED 0.15
Compound (SMILES): CC(C)CN1CCN(CCNc2c3ccccc3nc3ccccc23)CC1
InChIKey: MSOZAKPHAYVLJC-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 = 1477 nM (pChEMBL 5.829999923706055)
Descriptors: MW 362.52, ALogP 4.07, HBA 4, HBD 1, PSA 31.4, QED 0.67
Compound (SMILES): O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccs1.O=C(O)C(F)(F)F
InChIKey: MZEVSAQYMSPYAL-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 377.51, ALogP 4.32, HBA 4, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): COCCCNc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12
InChIKey: LNCQTACSQDTWBW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 393.45, ALogP 3.41, HBA 8, HBD 1, PSA 82.8, QED 0.46
Compound (SMILES): Cc1ccc(C)c2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIKey: LNLGKPXCIJXZGA-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 = 13490 nM (pChEMBL 4.869999885559082)
Descriptors: MW 386.43, ALogP 3.38, HBA 7, HBD 0, PSA 92.72, QED 0.51