lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12
InChIKey: BGBCRYMRFYPGIJ-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 = 1827 nM (pChEMBL 5.739999771118164)
Descriptors: MW 406.85, ALogP 3.72, HBA 7, HBD 0, PSA 92.72, QED 0.49
Compound (SMILES): Cc1ccc(-n2cc(CNCC3CCN(CCO)CC3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: BVORMTXTNBXTKS-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 = 4817 nM (pChEMBL 5.320000171661377)
Descriptors: MW 422.55, ALogP 3.78, HBA 5, HBD 2, PSA 53.32, QED 0.58
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(N4CCN(C)CC4)cc3)c2c1
InChIKey: ASKCBXWBXOEPCF-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  2450 nM (pChEMBL 5.611000061035156)
Descriptors: MW 362.48, ALogP 4.05, HBA 5, HBD 1, PSA 40.63, QED 0.76
Compound (SMILES): O=C(NC1CCCC1)c1ccc(N2CCC(NCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: HTVRCTNPJQRBFZ-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 445.53, ALogP 5.14, HBA 3, HBD 2, PSA 44.37, QED 0.65
Compound (SMILES): CC(Cc1ccc(COc2ccc(CC(CO)NCCc3cccc(Cl)c3)cc2)cc1)NCCc1cccc(Cl)c1.Cl
InChIKey: UCKYJILXRGAYAH-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 = 7282 nM (pChEMBL 5.139999866485596)
Descriptors: MW 591.62, ALogP 7.07, HBA 4, HBD 3, PSA 53.52, QED 0.13
Compound (SMILES): CC(C)Oc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)s3)cc1F)CCN(C)CC2.Cl
InChIKey: OEOLVOVPMXJFIA-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 = 6622 nM (pChEMBL 5.179999828338623)
Descriptors: MW 509.07, ALogP 5.83, HBA 5, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): Cc1occc1C(=O)Nc1nc(-c2ccccn2)nc2ccsc12
InChIKey: UPKIGBMYVJKTHD-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 = 2566 nM (pChEMBL 5.590000152587891)
Descriptors: MW 336.38, ALogP 3.91, HBA 6, HBD 1, PSA 80.91, QED 0.61
Compound (SMILES): Cn1ncc2ccc(Nc3nccc(-c4ccc5c(c4)c(N)nn5C)n3)cc21
InChIKey: VORLETARIHEPRV-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 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 370.42, ALogP 3.24, HBA 8, HBD 2, PSA 99.47, QED 0.51
Compound (SMILES): Cc1nnc2c(NC(=O)NC(C)C)cc3cc(-c4ccc(CN5CCCCC5)cc4)ccc3n12
InChIKey: VXDPWOJLAGPNPK-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 = 10504 nM (pChEMBL 4.980000019073486)
Descriptors: MW 456.59, ALogP 5.37, HBA 5, HBD 2, PSA 74.56, QED 0.42
Compound (SMILES): CCC(CN1C(=N)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccccc1
InChIKey: PSNGTIQWNUJCAN-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm IV) expression and purification was performed following the published protocols (Istvan E S and Goldberg D E, 2005). The final purified protein was activated by diluting the protein to 0.3 mg/mL in activating buffer (0.1 M citrate pH 4.5, 0.1% Tween-20, 50 mM dithiothreitol) and incubated at room temperature for 40 min, then the activated enzyme was diluted in assay buffer (50 mM sodium acetate pH 4.7, 0.01% Tween-20). The enzymatic inhibition reaction was performed in 384 well plates with a total volume of 20 μl. 10 μl of diluted PM-2 or PM-4 enzyme was added to the 384-well plate except blank wells (blank wells add 10 μL of assay buffer) and 20 nL of serials of diluted 1000× compounds were added to the wells with 520 Echo® Liquid Handling System (Labcyte Inc.). 10 μL PM-2 peptide substrate (AnaSpec, Cat#, 62050) with assay buffer was then added to final concentration of 20 μM to start the reaction.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 383.5, ALogP 4.49, HBA 2, HBD 2, PSA 56.19, QED 0.66
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCCCC4)cc13)N(CC)S(=O)(=O)CC2
InChIKey: XBSGWVTXAJRWKB-LMSSTIIKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 566.77, ALogP 4, HBA 6, HBD 3, PSA 103.67, QED 0.34
Compound (SMILES): CCCCNc1c(CC)c(C)c(C#N)c2nc3ccccc3n12
InChIKey: VLKINHYSSJUMMG-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 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 306.41, ALogP 4.44, HBA 4, HBD 1, PSA 53.12, QED 0.71
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)N3CCc4cc(Cl)c(N5CCN(C)CC5)cc43)cc2)ccc1C#N
InChIKey: XDAOATPVXSNOSV-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 = 4588 nM (pChEMBL 5.340000152587891)
Descriptors: MW 486.02, ALogP 5.53, HBA 4, HBD 1, PSA 62.61, QED 0.53
Compound (SMILES): Cl.N[C@@H](CCNC1CCN(c2cccc(C(F)(F)F)c2)CC1)Cc1ccc(F)c(F)c1
InChIKey: XEBRCBLTUHLDNN-LMOVPXPDSA-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 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 427.46, ALogP 4.5, HBA 3, HBD 2, PSA 41.29, QED 0.64
Compound (SMILES): Cc1c(CNCCCNc2nc3ccccc3[nH]2)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: MTLXVFPJFDKVOT-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 = 7238 nM (pChEMBL 5.139999866485596)
Descriptors: MW 402.33, ALogP 5.25, HBA 3, HBD 4, PSA 68.53, QED 0.32
Compound (SMILES): Br.CCCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2
InChIKey: AJTRJQIZPALDQC-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 300.49, ALogP 4.7, HBA 2, HBD 1, PSA 28.78, QED 0.71
Compound (SMILES): c1ccc(CSC2=NNC(c3ccccn3)S2)cc1
InChIKey: IQZPEFTWPLGMGB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.41, ALogP 3.62, HBA 5, HBD 1, PSA 37.28, QED 0.94
Compound (SMILES): COc1ccc2nc(NC(N)=NC(=O)Nc3ccccc3)nc(C)c2c1
InChIKey: XAVPMMOTFNOEMA-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 350.38, ALogP 2.91, HBA 4, HBD 3, PSA 114.52, QED 0.49
Compound (SMILES): Br.CCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2
InChIKey: OOJPLVZRYCGZCN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.46, ALogP 4.31, HBA 2, HBD 1, PSA 28.78, QED 0.76
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1
InChIKey: NMASMBWBAZCNKJ-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 373.41, ALogP 4.5, HBA 4, HBD 2, PSA 76.24, QED 0.54
Compound (SMILES): CCN(CC)CCn1c(=N)n(CC(O)c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: XHZWSEKMWHOSAC-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 421.37, ALogP 4.3, HBA 5, HBD 2, PSA 57.18, QED 0.57
Compound (SMILES): Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)Nc1ccc(F)cc1F
InChIKey: YDMCNKUCKHWGIM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.22, ALogP 5.79, HBA 3, HBD 2, PSA 58.95, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)c2ccc(NCCCN3CC(C)CC(C)C3)c([N+](=O)[O-])c2)c1
InChIKey: LRAMWMMVZIGQPU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 440.54, ALogP 4.64, HBA 6, HBD 2, PSA 96.74, QED 0.34
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nc(C(F)(F)F)nc2n1
InChIKey: CMTZXCREJMUZHB-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 327.7, ALogP 3.85, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCc3ccccc3)c2=N)cc1
InChIKey: APMHAUXGTHQWRF-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 479.54, ALogP 3.31, HBA 7, HBD 2, PSA 101.48, QED 0.35
Compound (SMILES): CCC1(C)CC(CCNCc2ccccc2O)(c2ccc(C)cc2)CCO1
InChIKey: AZZXQPIFKYDBCE-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 367.53, ALogP 5.1, HBA 3, HBD 2, PSA 41.49, QED 0.67
Compound (SMILES): Brc1ccc(Nc2nc3ccccc3nc2Nc2ccc(Br)cc2)cc1
InChIKey: NVDLICVFRRZMPR-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 470.17, ALogP 6.64, HBA 4, HBD 2, PSA 49.84, QED 0.35
Compound (SMILES): CCOc1cc(Br)c(C(C)NC(=O)c2cccc(OC)c2)cc1OCC
InChIKey: IPXGOPWZGKLOMJ-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 422.32, ALogP 4.75, HBA 4, HBD 1, PSA 56.79, QED 0.67
Compound (SMILES): Clc1ncnc2scc(-c3ccc(Br)cc3)c12
InChIKey: TYMAQOZPKMPEEI-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 325.62, ALogP 4.77, HBA 3, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1
InChIKey: IYLLULUTZPKQBW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.3, ALogP 2.95, HBA 4, HBD 2, PSA 74.16, QED 0.54
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(O)c(CN(CC)CC)ccc12
InChIKey: NJNKZMOPGWSRLN-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 426.54, ALogP 4.88, HBA 6, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)N2C
InChIKey: MBEIKKKHBAEUDD-LADGPHEKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 498.65, ALogP 2.29, HBA 6, HBD 3, PSA 103.67, QED 0.42
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccc(Br)o2)cc1
InChIKey: ABOGBSWBGACBGA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 415.31, ALogP 5.4, HBA 4, HBD 0, PSA 45.81, QED 0.57
Compound (SMILES): CC(=NNC(S)=Nc1ccccc1Cl)c1ccccn1
InChIKey: DIAIPLSVPPGTLG-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 304.81, ALogP 3.67, HBA 3, HBD 2, PSA 49.64, QED 0.39
Compound (SMILES): CCOc1cc(Cl)c(C(C)NC(=O)c2ccccc2)cc1OCC
InChIKey: LAXUZBKJDUGZGQ-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 347.84, ALogP 4.63, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(N4CCN(C)CC4)cc3)c2c1
InChIKey: ASKCBXWBXOEPCF-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 3377 nM (pChEMBL 5.4710001945495605)
Descriptors: MW 362.48, ALogP 4.05, HBA 5, HBD 1, PSA 40.63, QED 0.76
Compound (SMILES): O=C(NC1CCCC1)c1ccc(N2CCC(NCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: HTVRCTNPJQRBFZ-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 445.53, ALogP 5.14, HBA 3, HBD 2, PSA 44.37, QED 0.65
Compound (SMILES): CCC(CN1C(=N)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccccc1
InChIKey: PSNGTIQWNUJCAN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE1, Cathepsin D, and Cathepsin E enzymes were purchased from R&D Systems (catalog numbers are 931-AS, 1014AS and 1294AS, respectively). The enzymatic inhibition activity assays were determined using the fluorescence resonance energy transfer (FRET) assay. The assays were performed in a 384-well plate format. The recombinant human BACE-1 enzyme (R&D Systems, catalog#931-AS) was diluted to 20 ng/μL in assay buffer (100 mM sodium acetate pH 4.0), 10 point 1:3 serial dilutions of compound in DMSO were preincubated with the enzyme for 15 min at room temperature. The concentration of Cathepsin D was 20 ng/μL, and 1 ng/μL of Cathepsin E was used. CatD and CatE were activated by incubation in assay buffer (0.1 M NaOAc, 0.2 M NaCl, pH 3.5) at room temperature for 30 min. Subsequently, the rhBACE-1 substrate (R&D Systems, catalog# ES004), the Cathepsin D and Cathepsin E substrate (R&D Systems, Catalog # ES001) were added accordingly to final concentration
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 383.5, ALogP 4.49, HBA 2, HBD 2, PSA 56.19, QED 0.66
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCCCC4)cc13)N(CC)S(=O)(=O)CC2
InChIKey: XBSGWVTXAJRWKB-LMSSTIIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 566.77, ALogP 4, HBA 6, HBD 3, PSA 103.67, QED 0.34
Compound (SMILES): Br.CCCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2
InChIKey: AJTRJQIZPALDQC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.49, ALogP 4.7, HBA 2, HBD 1, PSA 28.78, QED 0.71
Compound (SMILES): c1ccc(CSC2=NNC(c3ccccn3)S2)cc1
InChIKey: IQZPEFTWPLGMGB-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 = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 287.41, ALogP 3.62, HBA 5, HBD 1, PSA 37.28, QED 0.94
Compound (SMILES): COc1ccc2nc(NC(N)=NC(=O)Nc3ccccc3)nc(C)c2c1
InChIKey: XAVPMMOTFNOEMA-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 350.38, ALogP 2.91, HBA 4, HBD 3, PSA 114.52, QED 0.49
Compound (SMILES): Br.CCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2
InChIKey: OOJPLVZRYCGZCN-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 286.46, ALogP 4.31, HBA 2, HBD 1, PSA 28.78, QED 0.76
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1
InChIKey: NMASMBWBAZCNKJ-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 373.41, ALogP 4.5, HBA 4, HBD 2, PSA 76.24, QED 0.54
Compound (SMILES): CCN(CC)CCn1c(=N)n(CC(O)c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: XHZWSEKMWHOSAC-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 421.37, ALogP 4.3, HBA 5, HBD 2, PSA 57.18, QED 0.57
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nc(C(F)(F)F)nc2n1
InChIKey: CMTZXCREJMUZHB-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 327.7, ALogP 3.85, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCc3ccccc3)c2=N)cc1
InChIKey: APMHAUXGTHQWRF-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 479.54, ALogP 3.31, HBA 7, HBD 2, PSA 101.48, QED 0.35
Compound (SMILES): CCC1(C)CC(CCNCc2ccccc2O)(c2ccc(C)cc2)CCO1
InChIKey: AZZXQPIFKYDBCE-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 367.53, ALogP 5.1, HBA 3, HBD 2, PSA 41.49, QED 0.67
Compound (SMILES): Brc1ccc(Nc2nc3ccccc3nc2Nc2ccc(Br)cc2)cc1
InChIKey: NVDLICVFRRZMPR-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 470.17, ALogP 6.64, HBA 4, HBD 2, PSA 49.84, QED 0.35
Compound (SMILES): CCOc1cc(Br)c(C(C)NC(=O)c2cccc(OC)c2)cc1OCC
InChIKey: IPXGOPWZGKLOMJ-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 422.32, ALogP 4.75, HBA 4, HBD 1, PSA 56.79, QED 0.67
Compound (SMILES): Clc1ncnc2scc(-c3ccc(Br)cc3)c12
InChIKey: TYMAQOZPKMPEEI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.62, ALogP 4.77, HBA 3, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1
InChIKey: IYLLULUTZPKQBW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.3, ALogP 2.95, HBA 4, HBD 2, PSA 74.16, QED 0.54
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(O)c(CN(CC)CC)ccc12
InChIKey: NJNKZMOPGWSRLN-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 426.54, ALogP 4.88, HBA 6, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccc(Br)o2)cc1
InChIKey: ABOGBSWBGACBGA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.31, ALogP 5.4, HBA 4, HBD 0, PSA 45.81, QED 0.57
Compound (SMILES): CC(=NNC(S)=Nc1ccccc1Cl)c1ccccn1
InChIKey: DIAIPLSVPPGTLG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3461 nM (pChEMBL 5.460000038146973)
Descriptors: MW 304.81, ALogP 3.67, HBA 3, HBD 2, PSA 49.64, QED 0.39
Compound (SMILES): CCOc1cc(Cl)c(C(C)NC(=O)c2ccccc2)cc1OCC
InChIKey: LAXUZBKJDUGZGQ-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 347.84, ALogP 4.63, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): O=C(NC1CCCC1)c1ccc(N2CCC(NCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: HTVRCTNPJQRBFZ-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 445.53, ALogP 5.14, HBA 3, HBD 2, PSA 44.37, QED 0.65
Compound (SMILES): CCC(CN1C(=N)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccccc1
InChIKey: PSNGTIQWNUJCAN-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE1, Cathepsin D, and Cathepsin E enzymes were purchased from R&D Systems (catalog numbers are 931-AS, 1014AS and 1294AS, respectively). The enzymatic inhibition activity assays were determined using the fluorescence resonance energy transfer (FRET) assay. The assays were performed in a 384-well plate format. The recombinant human BACE-1 enzyme (R&D Systems, catalog#931-AS) was diluted to 20 ng/μL in assay buffer (100 mM sodium acetate pH 4.0), 10 point 1:3 serial dilutions of compound in DMSO were preincubated with the enzyme for 15 min at room temperature. The concentration of Cathepsin D was 20 ng/μL, and 1 ng/μL of Cathepsin E was used. CatD and CatE were activated by incubation in assay buffer (0.1 M NaOAc, 0.2 M NaCl, pH 3.5) at room temperature for 30 min. Subsequently, the rhBACE-1 substrate (R&D Systems, catalog# ES004), the Cathepsin D and Cathepsin E substrate (R&D Systems, Catalog # ES001) were added accordingly to final concentration
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 383.5, ALogP 4.49, HBA 2, HBD 2, PSA 56.19, QED 0.66
Compound (SMILES): Br.CCCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2
InChIKey: AJTRJQIZPALDQC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.49, ALogP 4.7, HBA 2, HBD 1, PSA 28.78, QED 0.71
Compound (SMILES): c1ccc(CSC2=NNC(c3ccccn3)S2)cc1
InChIKey: IQZPEFTWPLGMGB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.41, ALogP 3.62, HBA 5, HBD 1, PSA 37.28, QED 0.94
Compound (SMILES): COc1ccc2nc(NC(N)=NC(=O)Nc3ccccc3)nc(C)c2c1
InChIKey: XAVPMMOTFNOEMA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.38, ALogP 2.91, HBA 4, HBD 3, PSA 114.52, QED 0.49
Compound (SMILES): Br.CCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2
InChIKey: OOJPLVZRYCGZCN-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 16727.72 nM (pChEMBL 4.78000020980835)
Descriptors: MW 286.46, ALogP 4.31, HBA 2, HBD 1, PSA 28.78, QED 0.76
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1
InChIKey: NMASMBWBAZCNKJ-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 373.41, ALogP 4.5, HBA 4, HBD 2, PSA 76.24, QED 0.54
Compound (SMILES): CCN(CC)CCn1c(=N)n(CC(O)c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: XHZWSEKMWHOSAC-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 421.37, ALogP 4.3, HBA 5, HBD 2, PSA 57.18, QED 0.57
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nc(C(F)(F)F)nc2n1
InChIKey: CMTZXCREJMUZHB-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 327.7, ALogP 3.85, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCc3ccccc3)c2=N)cc1
InChIKey: APMHAUXGTHQWRF-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 479.54, ALogP 3.31, HBA 7, HBD 2, PSA 101.48, QED 0.35
Compound (SMILES): CCC1(C)CC(CCNCc2ccccc2O)(c2ccc(C)cc2)CCO1
InChIKey: AZZXQPIFKYDBCE-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 367.53, ALogP 5.1, HBA 3, HBD 2, PSA 41.49, QED 0.67
Compound (SMILES): Brc1ccc(Nc2nc3ccccc3nc2Nc2ccc(Br)cc2)cc1
InChIKey: NVDLICVFRRZMPR-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 470.17, ALogP 6.64, HBA 4, HBD 2, PSA 49.84, QED 0.35
Compound (SMILES): CCOc1cc(Br)c(C(C)NC(=O)c2cccc(OC)c2)cc1OCC
InChIKey: IPXGOPWZGKLOMJ-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 422.32, ALogP 4.75, HBA 4, HBD 1, PSA 56.79, QED 0.67
Compound (SMILES): CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1
InChIKey: IYLLULUTZPKQBW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.3, ALogP 2.95, HBA 4, HBD 2, PSA 74.16, QED 0.54
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(O)c(CN(CC)CC)ccc12
InChIKey: NJNKZMOPGWSRLN-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 426.54, ALogP 4.88, HBA 6, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccc(Br)o2)cc1
InChIKey: ABOGBSWBGACBGA-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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 415.31, ALogP 5.4, HBA 4, HBD 0, PSA 45.81, QED 0.57
Compound (SMILES): CCOc1cc(Cl)c(C(C)NC(=O)c2ccccc2)cc1OCC
InChIKey: LAXUZBKJDUGZGQ-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 347.84, ALogP 4.63, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): O=C(NC1CCCC1)c1ccc(N2CCC(NCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: HTVRCTNPJQRBFZ-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 445.53, ALogP 5.14, HBA 3, HBD 2, PSA 44.37, QED 0.65
Compound (SMILES): CCC(CN1C(=N)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccccc1
InChIKey: PSNGTIQWNUJCAN-UHFFFAOYSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE1, Cathepsin D, and Cathepsin E enzymes were purchased from R&D Systems (catalog numbers are 931-AS, 1014AS and 1294AS, respectively). The enzymatic inhibition activity assays were determined using the fluorescence resonance energy transfer (FRET) assay. The assays were performed in a 384-well plate format. The recombinant human BACE-1 enzyme (R&D Systems, catalog#931-AS) was diluted to 20 ng/μL in assay buffer (100 mM sodium acetate pH 4.0), 10 point 1:3 serial dilutions of compound in DMSO were preincubated with the enzyme for 15 min at room temperature. The concentration of Cathepsin D was 20 ng/μL, and 1 ng/μL of Cathepsin E was used. CatD and CatE were activated by incubation in assay buffer (0.1 M NaOAc, 0.2 M NaCl, pH 3.5) at room temperature for 30 min. Subsequently, the rhBACE-1 substrate (R&D Systems, catalog# ES004), the Cathepsin D and Cathepsin E substrate (R&D Systems, Catalog # ES001) were added accordingly to final concentration
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 383.5, ALogP 4.49, HBA 2, HBD 2, PSA 56.19, QED 0.66
Compound (SMILES): Br.CCCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2
InChIKey: AJTRJQIZPALDQC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 300.49, ALogP 4.7, HBA 2, HBD 1, PSA 28.78, QED 0.71