lovingscience/chembl-v37-raw-activities huggingface dataset:
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: 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 = 2684 nM (pChEMBL 5.570000171661377)
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: 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 = 1509 nM (pChEMBL 5.820000171661377)
Descriptors: MW 360.5, ALogP 5.01, HBA 3, HBD 0, PSA 15.71, QED 0.57
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cccc(O)c5c(=O)[nH]4)CC3)c2c1.Cl
InChIKey: LHVKKVONRKYMEZ-UQIIZPHYSA-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 = 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: 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 = 2909 nM (pChEMBL 5.539999961853027)
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: 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 = 56234.1 nM (pChEMBL 4.25)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human alpha1B adrenergic receptor transfected in COS1 cells
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
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: 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 = 9745 nM (pChEMBL 5.010000228881836)
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: 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 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: 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 365.82, ALogP 5.09, HBA 5, HBD 2, PSA 71.18, QED 0.53
Compound (SMILES): Cc1nc(NC2=NCN(CCCN3CCOCC3)CN2)nc2c(C)cccc12
InChIKey: KUXGPKHPAUIQQQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.5, ALogP 1.56, HBA 8, HBD 2, PSA 77.91, QED 0.81
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1.Cl
InChIKey: KVBQCJXMSFJOFP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
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: 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 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: 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 418.59, ALogP 4.27, HBA 5, HBD 0, PSA 33.53, QED 0.52
Compound (SMILES): Cl.OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: KQGJIKWDFWLCHO-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 67455.5 nM (pChEMBL 4.170000076293945)
Descriptors: MW 406.96, ALogP 4.66, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(O)c(CNC2CCCCC2)c1
InChIKey: JTVHIQJYLQMKRA-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 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: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.87, ALogP 5.3, HBA 4, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): Cc1cc(N2CCN(C3CCCCC3)CC2)nc2cccc(O)c12
InChIKey: KZNQZEDBPCRWRJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.46, ALogP 3.7, HBA 4, HBD 1, PSA 39.6, QED 0.91
Compound (SMILES): CCOC(=O)c1cn(CC)c2cc(N(C)CCc3ccc(OC)c(OC)c3)c(F)cc2c1=O
InChIKey: MHYOLZRPLFWQHQ-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 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: 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 377.87, ALogP 4.09, HBA 5, HBD 2, PSA 59.95, QED 0.79
Compound (SMILES): O=c1nc(C=Cc2ccc(Br)cc2)oc2ccccc12
InChIKey: MIWSMVFRSRGVDM-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 328.17, ALogP 4.12, HBA 3, HBD 0, PSA 43.1, QED 0.71
Compound (SMILES): O=C(COc1ccccc1)Nn1cnc2ccccc21
InChIKey: MCTBXFJSGXTMMQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: 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 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: 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 381.82, ALogP 4.25, HBA 4, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OC(=O)c2ccccc21
InChIKey: LDKDGDIWEUUXSH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
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: 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 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: 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 319.36, ALogP 3.47, HBA 4, HBD 1, PSA 67.05, QED 0.8
Compound (SMILES): N#CC(c1ccc(Cl)cc1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: MEUVBYOWCXHDLY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): N#Cc1c(N)n(CCc2ccc(F)cc2)c2nc3ccccc3nc12
InChIKey: MLRFWAUKRGIPTK-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
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: Protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDW1
Assay: PubChem BioAssay. Biochemical screen of P. falciparum PK6.   (Class of assay: confirmatory) 
Measurement: IC50  302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 665.72, ALogP 7.98, HBA 8, HBD 2, PSA 96.68, QED 0.12
Compound (SMILES): Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: LOQNUBSFUPCIAL-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 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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: 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 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: 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 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: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.42, ALogP 4.35, HBA 5, HBD 1, PSA 63.59, QED 0.77
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc1OC
InChIKey: MXWHNRXHBNXEFT-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  390 nM (pChEMBL 6.408999919891357)
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: 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 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: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
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: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 636.71, ALogP 10.45, HBA 5, HBD 4, PSA 110.96, QED 0.15
Compound (SMILES): O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccs1.O=C(O)C(F)(F)F
InChIKey: MZEVSAQYMSPYAL-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 377.51, ALogP 4.32, HBA 4, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): Cc1ccc(C)c2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIKey: LNLGKPXCIJXZGA-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 = 13490 nM (pChEMBL 4.869999885559082)
Descriptors: MW 386.43, ALogP 3.38, HBA 7, HBD 0, PSA 92.72, QED 0.51
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4O)n[nH]3)cc2)CC(C)O1
InChIKey: NBKLJDOWJLNSOU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human alpha1B adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 374.44, ALogP 4.32, HBA 6, HBD 2, PSA 68.3, QED 0.47
Compound (SMILES): Cc1ccc(CN2CCC(C(=O)Nc3ccc(-c4cc5ccccc5[nH]4)cc3)CC2)o1
InChIKey: OBJNNBMWUAKVOJ-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 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: 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.82, ALogP 5.09, HBA 5, HBD 2, PSA 71.18, QED 0.53
Compound (SMILES): Cc1nc(NC2=NCN(CCCN3CCOCC3)CN2)nc2c(C)cccc12
InChIKey: KUXGPKHPAUIQQQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.5, ALogP 1.56, HBA 8, HBD 2, PSA 77.91, QED 0.81
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1.Cl
InChIKey: KVBQCJXMSFJOFP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human endothelial cell growth stimulate by endothelial growth factor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
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: 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 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: 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 418.59, ALogP 4.27, HBA 5, HBD 0, PSA 33.53, QED 0.52
Compound (SMILES): Cl.OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: KQGJIKWDFWLCHO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.96, ALogP 4.66, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(O)c(CNC2CCCCC2)c1
InChIKey: JTVHIQJYLQMKRA-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 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: 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 385.87, ALogP 5.3, HBA 4, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): Cc1cc(N2CCN(C3CCCCC3)CC2)nc2cccc(O)c12
InChIKey: KZNQZEDBPCRWRJ-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 325.46, ALogP 3.7, HBA 4, HBD 1, PSA 39.6, QED 0.91
Compound (SMILES): CCOC(=O)c1cn(CC)c2cc(N(C)CCc3ccc(OC)c(OC)c3)c(F)cc2c1=O
InChIKey: MHYOLZRPLFWQHQ-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 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: 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 377.87, ALogP 4.09, HBA 5, HBD 2, PSA 59.95, QED 0.79
Compound (SMILES): O=c1nc(C=Cc2ccc(Br)cc2)oc2ccccc12
InChIKey: MIWSMVFRSRGVDM-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 328.17, ALogP 4.12, HBA 3, HBD 0, PSA 43.1, QED 0.71
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)NCCN4CCN(c5ccccc5F)CC4)cc23)c1
InChIKey: LCUDPYILJFKBKX-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 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: 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 381.82, ALogP 4.25, HBA 4, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OC(=O)c2ccccc21
InChIKey: LDKDGDIWEUUXSH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
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: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
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: 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 319.36, ALogP 3.47, HBA 4, HBD 1, PSA 67.05, QED 0.8
Compound (SMILES): N#CC(c1ccc(Cl)cc1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: MEUVBYOWCXHDLY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.72, ALogP 5.98, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): N#Cc1c(N)n(CCc2ccc(F)cc2)c2nc3ccccc3nc12
InChIKey: MLRFWAUKRGIPTK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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: 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: 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  429 nM (pChEMBL 6.368000030517578)
Descriptors: MW 665.72, ALogP 7.98, HBA 8, HBD 2, PSA 96.68, QED 0.12
Compound (SMILES): Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: LOQNUBSFUPCIAL-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 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: 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 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: 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 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: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 331.42, ALogP 4.35, HBA 5, HBD 1, PSA 63.59, QED 0.77
Compound (SMILES): CN(C)c1ccc(-c2nc3cc(N)ccc3[nH]2)cc1
InChIKey: MYBHZNWJSKGXNY-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 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: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
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: 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 636.71, ALogP 10.45, HBA 5, HBD 4, PSA 110.96, QED 0.15
Compound (SMILES): O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccs1.O=C(O)C(F)(F)F
InChIKey: MZEVSAQYMSPYAL-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 377.51, ALogP 4.32, HBA 4, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): Cc1ccc(C)c2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIKey: LNLGKPXCIJXZGA-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 = 8652 nM (pChEMBL 5.059999942779541)
Descriptors: MW 386.43, ALogP 3.38, HBA 7, HBD 0, PSA 92.72, QED 0.51
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4O)n[nH]3)cc2)CC(C)O1
InChIKey: NBKLJDOWJLNSOU-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 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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-prazosin from human alpha1D adrenergic receptor transfected in COS1 cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.44, ALogP 4.32, HBA 6, HBD 2, PSA 68.3, QED 0.47
Compound (SMILES): Cc1ccc(CN2CCC(C(=O)Nc3ccc(-c4cc5ccccc5[nH]4)cc3)CC2)o1
InChIKey: OBJNNBMWUAKVOJ-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 413.52, ALogP 5.59, HBA 3, HBD 2, PSA 61.27, QED 0.45