lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2ccccc2C12Nc1ccccc1-c1nc3ccccc3n12
InChIKey: CDCJDEZNJCRHKK-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 338.37, ALogP 3.78, HBA 4, HBD 2, PSA 58.95, QED 0.51
Compound (SMILES): CC(C)CC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1.[I-]
InChIKey: WBBQKEMMHZXBCN-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 295.45, ALogP 4.26, HBA 1, HBD 0, PSA 7.12, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3ccccc3)cc(O)c2c1
InChIKey: MGUKTDNBGKTMHQ-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 293.32, ALogP 3.78, HBA 4, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): Clc1ccc2[nH]c3c(NCCCN4CCOCC4)ncnc3c2c1
InChIKey: ULJISGNQAXNPOC-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 345.83, ALogP 2.9, HBA 5, HBD 2, PSA 66.07, QED 0.7
Compound (SMILES): OC(CNCC1CCCO1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIKey: LAQAENADPYABIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.22, ALogP 4.45, HBA 4, HBD 2, PSA 46.42, QED 0.55
Compound (SMILES): O=C(Nc1ccc(C23CC4CC(CC(c5ccccc5)(C4)C2)C3)cc1)c1cccs1
InChIKey: YZWSNRVLZSNSPQ-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 413.59, ALogP 6.79, HBA 2, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)CC1
InChIKey: YCQRDSJRASINSW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.41, ALogP 2.78, HBA 6, HBD 0, PSA 93.89, QED 0.63
Compound (SMILES): c1ccc2c(NCCc3c[nH]c4ccccc34)c3ccccc3nc2c1
InChIKey: BBZAEOUKIQSLMH-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 337.43, ALogP 5.52, HBA 2, HBD 2, PSA 40.71, QED 0.42
Compound (SMILES): O=C1c2ccccc2C2=Nc3ccccc3SC(c3cccc(F)c3)C12
InChIKey: OZYJOQMLIVLHOG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.43, ALogP 5.61, HBA 3, HBD 0, PSA 29.43, QED 0.57
Compound (SMILES): CCCc1c(C)nc2ccccc2c1O
InChIKey: QQVOUEGGEOFBOX-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 201.27, ALogP 3.2, HBA 2, HBD 1, PSA 33.12, QED 0.81
Compound (SMILES): COc1ccccc1C(=O)ON=C(N)Cc1cccc2ccccc12
InChIKey: JQINXLFRYGCJDZ-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 334.38, ALogP 3.52, HBA 4, HBD 1, PSA 73.91, QED 0.34
Compound (SMILES): COc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc(OC)c1OC
InChIKey: STKGNHHJDMYFBI-BOPFTXTBSA-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 369.44, ALogP 4.08, HBA 5, HBD 0, PSA 57.12, QED 0.74
Compound (SMILES): CCOc1ccccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIKey: NJZLTVVJBFTKAW-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 357.41, ALogP 2.07, HBA 5, HBD 1, PSA 75.02, QED 0.86
Compound (SMILES): COc1ccc(C(=O)C(CCC(CNC(C)(C)C)C(=O)c2ccc(OC)cc2)CNC(C)(C)C)cc1
InChIKey: RPSRHRCHOHZXED-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 496.69, ALogP 5.56, HBA 6, HBD 2, PSA 76.66, QED 0.35
Compound (SMILES): CCOC(=O)NN=C1c2ccccc2-c2nc3nonc3nc21
InChIKey: AYIQKXOPKPILHN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 310.27, ALogP 1.49, HBA 8, HBD 1, PSA 115.39, QED 0.56
Compound (SMILES): O=C(CCCc1nc(-c2ccccc2)no1)NCc1cccnc1
InChIKey: QCBBPIOWTIGNPS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.37, ALogP 2.77, HBA 5, HBD 1, PSA 80.91, QED 0.72
Compound (SMILES): Cc1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: SRBBCQOOXRLZOZ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7314 nM (pChEMBL 5.139999866485596)
Descriptors: MW 346.43, ALogP 4.18, HBA 4, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)NC(=O)c1ccccc1O
InChIKey: CMRFPXCXBDQMNQ-JXMROGBWSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 346.18, ALogP 3.12, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3ccccc3n2)n1
InChIKey: ZVZGGKFIVNSTFP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.3, ALogP 3.19, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3cccc(OC)c3)oc2C)CC1
InChIKey: MHCORVMWXBXDMN-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 447.56, ALogP 3.63, HBA 7, HBD 1, PSA 93.9, QED 0.66
Compound (SMILES): COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4.Cl
InChIKey: SFPGJACKHKXGBH-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 608.74, ALogP 6.86, HBA 8, HBD 1, PSA 72.86, QED 0.27
Compound (SMILES): CC(C)CCNCC(O)Cn1c2ccccc2c2ccccc21.Cl
InChIKey: QYDVLRAVLYMEEV-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 310.44, ALogP 3.79, HBA 3, HBD 2, PSA 37.19, QED 0.65
Compound (SMILES): Cc1c(C)n(Cc2ccc(F)cc2)c2ccc(C(=O)NCc3ccco3)cc12
InChIKey: JZXJHPKFOHDMEK-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 376.43, ALogP 4.97, HBA 3, HBD 1, PSA 47.17, QED 0.53
Compound (SMILES): CCOc1cc2c(cc1OCC)C(c1cc(Cl)ccc1O)NCC2
InChIKey: BCFBJGOOAHACFI-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 347.84, ALogP 4.08, HBA 4, HBD 2, PSA 50.72, QED 0.86
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(C(=O)c3ccccc3)c(C)c12
InChIKey: UEYKQFKCXMRWNW-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 318.33, ALogP 4.39, HBA 4, HBD 0, PSA 60.42, QED 0.41
Compound (SMILES): Cc1cc(N2CCC(C)CC2)nc(-n2nc(C)cc2C)n1
InChIKey: QNEQAAAVYIGQLU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 285.4, ALogP 2.82, HBA 5, HBD 0, PSA 46.84, QED 0.85
Compound (SMILES): CC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1.[I-]
InChIKey: AMAXNNVXIBDEMV-UHFFFAOYSA-M
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 253.37, ALogP 3.23, HBA 1, HBD 0, PSA 7.12, QED 0.76
Compound (SMILES): CC[n+]1c(C=C2C=C(C)OC(C)=C2)sc2ccccc21.[Cl-]
InChIKey: YMULGISUMVDGFM-UHFFFAOYSA-M
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 284.4, ALogP 4.43, HBA 2, HBD 0, PSA 13.11, QED 0.74
Compound (SMILES): C[N+]1(CC(=O)NNc2c3ccccc3nc3ccccc23)CCOCC1.[Br-]
InChIKey: GEWULNRFGSWJCU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.43, ALogP 2.31, HBA 4, HBD 2, PSA 63.25, QED 0.43
Compound (SMILES): COc1cc(C(=O)ON=C(N)Cc2cccc3ccccc23)cc(OC)c1OC
InChIKey: ADZFTCMTEDATTQ-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 394.43, ALogP 3.54, HBA 6, HBD 1, PSA 92.37, QED 0.29
Compound (SMILES): O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: LETUQHBGUBCUTE-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 382.87, ALogP 2.65, HBA 4, HBD 1, PSA 79.62, QED 0.86
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(Cc2ccc(OCC)cc2)c1C
InChIKey: AHTZIFIBNCSFEG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 301.39, ALogP 3.8, HBA 3, HBD 1, PSA 51.32, QED 0.83
Compound (SMILES): COc1ccc(C2C(C(=O)Nc3cccc(OC)c3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIKey: XVZPJJOTGNAWKX-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.6, ALogP 5.96, HBA 4, HBD 1, PSA 67.87, QED 0.47
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: OXKNHBBDOIMFFQ-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 415.8, ALogP 3.35, HBA 4, HBD 1, PSA 65.79, QED 0.83
Compound (SMILES): CC1C/C(=C/c2ccncc2)C(=O)/C(=C/c2ccncc2)C1
InChIKey: VUTXFBWRJVXOIR-BQWARBPISA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.37, ALogP 3.94, HBA 3, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): Cc1ccccc1CSc1ccc(-c2cccs2)nn1
InChIKey: RCVACLSVPSWEJG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 298.44, ALogP 4.81, HBA 4, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): N#C/C(=C\c1ccc(Sc2ccccc2)o1)c1nc2ccccc2[nH]1
InChIKey: LKTMGZNIDGUQGK-WYMLVPIESA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 343.41, ALogP 5.37, HBA 4, HBD 1, PSA 65.61, QED 0.51
Compound (SMILES): Cc1cc2nc(NC(=N)N)nc(C)c2cc1C
InChIKey: JFQDHSRWWLJCBV-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-QRFP43 from human GPR103 receptor overexpressed in HEK membranes after 90 mins by liquid scintillation counting
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 229.29, ALogP 1.86, HBA 3, HBD 3, PSA 87.68, QED 0.51
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1
InChIKey: UNGWWNOXECZEMK-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 301.34, ALogP 3.35, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): Cl.Oc1ccccc1Nc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: XCWBCGKRRGTTGY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.4, ALogP 4.69, HBA 5, HBD 3, PSA 70.07, QED 0.46
Compound (SMILES): CN1c2ccccc2N(C)C1c1ccc2c(c1)OCO2
InChIKey: BADRXCZZUGMXDN-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 268.32, ALogP 3, HBA 4, HBD 0, PSA 24.94, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2Sc2ccc(F)cc2)cc1OC
InChIKey: CTVWIVNUGCNAIM-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 586.75, ALogP 5.63, HBA 6, HBD 1, PSA 84.94, QED 0.33
Compound (SMILES): O=C(COc1ccccc1)Nc1nccs1
InChIKey: QNBZNRVJFQWVPB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 234.28, ALogP 2.16, HBA 4, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)c3c(SCc4cc(C)ccc4C)ncnc32)cc1
InChIKey: KEJLFKFXGPPPCZ-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 465.62, ALogP 7.4, HBA 5, HBD 0, PSA 39.94, QED 0.19
Compound (SMILES): CCCc1c(C)nc2ccc(Br)cc2c1O
InChIKey: PKWCSGIFKDUSFR-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 280.17, ALogP 3.96, HBA 2, HBD 1, PSA 33.12, QED 0.9
Compound (SMILES): COc1ccccc1CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O
InChIKey: GONCPXNUBXWDEU-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 353.38, ALogP 1.4, HBA 5, HBD 2, PSA 93.19, QED 0.7
Compound (SMILES): Oc1cccc2ccc[n+](CC(O)Cn3c4ccccc4c4ccccc43)c12.[Cl-]
InChIKey: LBTOQFFRGMMKRY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 369.44, ALogP 4, HBA 3, HBD 2, PSA 49.27, QED 0.47
Compound (SMILES): CSc1ccc(/C=C/C(=O)NC(=O)c2ccccc2O)cc1
InChIKey: RJNQFQUPEYSAQY-DHZHZOJOSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.38, ALogP 3.08, HBA 4, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): CCCn1c(=N)c(C(=O)NC2CCCCC2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: BMKGPFYHMVCWLJ-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 393.49, ALogP 2.91, HBA 6, HBD 2, PSA 92.25, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2c1cc(O)c1ccccc12
InChIKey: NMBZINJRGOLNHQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 100 nM (pChEMBL 7)
Descriptors: MW 269.3, ALogP 3.51, HBA 3, HBD 2, PSA 62.32, QED 0.7
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc([N+](=O)[O-])o1
InChIKey: MPBUAFFRHLZTER-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput counterscreen to identify inhibitors of TEM-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 367.29, ALogP 4.39, HBA 6, HBD 1, PSA 111.41, QED 0.42
Compound (SMILES): Cc1ccc(Nc2cc(C)nc(NCc3ccccc3)n2)cc1
InChIKey: VFSDCNHNLSFZJR-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 304.4, ALogP 4.45, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): COc1ccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: GFDLOQVUVBBATG-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 356.43, ALogP 4.99, HBA 5, HBD 2, PSA 59.07, QED 0.51
Compound (SMILES): CCN1CCN(c2c(C(=O)c3ccccc3)cnc3cc(OC)c(OC)cc23)CC1
InChIKey: AQPNTDLFSJHABR-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 405.5, ALogP 3.62, HBA 6, HBD 0, PSA 54.9, QED 0.58
Compound (SMILES): O=C1c2ccccc2C2=Nc3ccccc3SC(c3ccccc3F)C12
InChIKey: ZZVXVMRMJNDKKA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.43, ALogP 5.61, HBA 3, HBD 0, PSA 29.43, QED 0.57
Compound (SMILES): CN1C=C(c2ccc3ccccc3n2)C(c2c[nH]c3ccccc23)c2ccccc21
InChIKey: NUSKKJAEDSKKNC-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 387.49, ALogP 6.34, HBA 2, HBD 1, PSA 31.92, QED 0.38
Compound (SMILES): Br.CCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3ccc(C)c(C)c3)n2)cc1
InChIKey: BXKPADFLSVTXRU-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 415.58, ALogP 5.2, HBA 5, HBD 1, PSA 62.3, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(Nc2ccccc2)c([N+](=O)[O-])c1
InChIKey: GGNFTBUSSNQONZ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7016 nM (pChEMBL 5.150000095367432)
Descriptors: MW 338.12, ALogP 4.01, HBA 5, HBD 1, PSA 98.31, QED 0.67
Compound (SMILES): CCCc1c(CC)c(=N)c2ccccc2n1C
InChIKey: JAPBALWUJAIERZ-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 228.34, ALogP 3.17, HBA 2, HBD 1, PSA 28.78, QED 0.84
Compound (SMILES): Cc1ccc(C#N)c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1
InChIKey: FBIGHKWHILDJQV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.81, ALogP 4.26, HBA 6, HBD 0, PSA 75.6, QED 0.66
Compound (SMILES): COc1ccccc1N1C(=N)SC(=Cc2ccc(OCc3ccccc3F)cc2)C1=O
InChIKey: ZCGSWVONWBMRJF-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 434.49, ALogP 5.47, HBA 5, HBD 1, PSA 62.62, QED 0.52
Compound (SMILES): CC[n+]1c(C=C2C=CN(C)C=C2)ccc2cc(C)ccc21.[I-]
InChIKey: XNFQDLBUBKNRGX-UHFFFAOYSA-M
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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.39, ALogP 3.81, HBA 1, HBD 0, PSA 7.12, QED 0.76
Compound (SMILES): O=c1nc(C=Cc2ccc(Cl)cc2)oc2ccccc12
InChIKey: KOEIWNUJWJSLHO-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 283.71, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.71
Compound (SMILES): CN1CCN(c2nc(Nc3ccc(O)cc3)nc3ccccc23)CC1.Cl
InChIKey: AEWLHRWWZWVBGL-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 335.41, ALogP 2.83, HBA 6, HBD 2, PSA 64.52, QED 0.72
Compound (SMILES): Cc1ccnc(Nc2nc(-c3c(C)nc4sccn34)cs2)c1
InChIKey: IFAWIELOCTZGNZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.44, ALogP 4.27, HBA 7, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): O=c1c2c([nH]c3ccccc13)CCCC2
InChIKey: CVEXTAUZJWYDJX-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 199.25, ALogP 2.41, HBA 1, HBD 1, PSA 32.86, QED 0.69
Compound (SMILES): CCOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
InChIKey: RDBXCICTXSDJIF-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 298.77, ALogP 5.03, HBA 3, HBD 1, PSA 34.15, QED 0.73
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: DLHWHOZXEPXGDY-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 378.49, ALogP 4.12, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): COc1ccc(C(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: XXIXVRIIZYQKQQ-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXX3
Assay: PUBCHEM_BIOASSAY: Secondary Assay for Inhibitors of Ubiquitin-specific Protease USP2a: PLA2 Counterscreen. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 453.33, ALogP 5.78, HBA 4, HBD 2, PSA 71.45, QED 0.4
Compound (SMILES): CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: MOQZYUUHIWPDQC-UHFFFAOYSA-M
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.99, ALogP 6.49, HBA 0, HBD 0, PSA 0, QED 0.28
Compound (SMILES): CCOC(=O)C1=CN(C)C=C(C(=O)OCC)C1c1cc(Br)c(OCC)c(OC)c1
InChIKey: FBKIPJLWVIZHGV-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 468.34, ALogP 3.78, HBA 7, HBD 0, PSA 74.3, QED 0.54
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(CCc4ccccc4)c3nc12
InChIKey: AINLDDVHMMTZDO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 453.5, ALogP 3.2, HBA 7, HBD 2, PSA 105.39, QED 0.39
Compound (SMILES): C=CCc1c(C)nc2ccccc2c1O
InChIKey: DFPJMRVOZFONNQ-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 199.25, ALogP 2.98, HBA 2, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): CCN1C(=Cc2sc3ccccc3[n+]2C)C=Cc2cccc(C)c21.[I-]
InChIKey: FDNJYUHIYBSXFI-UHFFFAOYSA-M
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.48, ALogP 4.93, HBA 2, HBD 0, PSA 7.12, QED 0.6
Compound (SMILES): O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)Nc1ccc2c(c1)OCO2
InChIKey: HCHXPMOIMAHZOG-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 423.43, ALogP 3.39, HBA 8, HBD 1, PSA 90.64, QED 0.49
Compound (SMILES): Cl.Fc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1
InChIKey: MDDHYQVLCXXBJP-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 334.35, ALogP 4.72, HBA 5, HBD 2, PSA 62.98, QED 0.55
Compound (SMILES): CCCCN(CC)CCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: CACIZLNNSQIMRI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 418.99, ALogP 4.81, HBA 5, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(C)cc3)[nH]n2)c(O)c1
InChIKey: NFMLQXFBDLNCSP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 280.33, ALogP 3.77, HBA 3, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: RFTGCCNSOIXDRC-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 274.39, ALogP 3.85, HBA 3, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): C[n+]1c2n(c3ccccc31)N=C(c1ccccc1)CS2.[Br-]
InChIKey: QQFICQRBHVWHNY-UHFFFAOYSA-M
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85456 nM (pChEMBL 4.067999839782715)
Descriptors: MW 280.38, ALogP 2.82, HBA 3, HBD 0, PSA 21.17, QED 0.63
Compound (SMILES): CCc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1
InChIKey: WAUKSVKCFIGKGN-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 267.34, ALogP 3.05, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)nc(NCc2ccccc2)n1
InChIKey: LUXQVTQTDWHZFI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.81, ALogP 4.79, HBA 4, HBD 2, PSA 49.84, QED 0.71
Compound (SMILES): c1ccc(Cn2c(N=Nc3c(Nc4ccccc4)ccc4ccccc34)nc3ccccc32)cc1
InChIKey: DAEPSCKFIWDJAQ-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 453.55, ALogP 8.4, HBA 5, HBD 1, PSA 54.57, QED 0.26
Compound (SMILES): Oc1c2c(nc3cc(-c4ccccc4)nn13)CCCC2
InChIKey: ZLNMPTHIHKWLCJ-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 265.32, ALogP 2.98, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): CN(C)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: KSAUAMZGQWQPHW-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 260.35, ALogP 0.94, HBA 6, HBD 2, PSA 83.24, QED 0.83