lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2.[I-]
InChIKey: ZDWPIRXPGWKFNU-UHFFFAOYSA-M
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 63121 nM (pChEMBL 4.199999809265137)
Descriptors: MW 269.39, ALogP 3.36, HBA 2, HBD 0, PSA 7.12, QED 0.73
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(O)c(CN2CCN(CCC#N)CC2)c1
InChIKey: AZYJIWFZZBHADH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 357.54, ALogP 4.14, HBA 4, HBD 1, PSA 50.5, QED 0.83
Compound (SMILES): CCOc1c(Br)cc(C2C(C(=O)OC)=CN(C)C=C2C(=O)OC)cc1OC
InChIKey: GHWXGIMICMXCPZ-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 440.29, ALogP 3, HBA 7, HBD 0, PSA 74.3, QED 0.63
Compound (SMILES): CCCCNCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: MNENUMVAFKDMEM-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 338.28, ALogP 4.62, HBA 2, HBD 2, PSA 32.26, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccco1
InChIKey: NEVVRUDKXFSGJC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.52, ALogP 6, HBA 5, HBD 0, PSA 33.45, QED 0.39
Compound (SMILES): CCCCC(=O)NC(c1ccccc1)c1ccc2cccnc2c1O
InChIKey: CVIIJBCJKCLLCV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.42, ALogP 4.34, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/c1cc[n+](C)cc1.[I-]
InChIKey: YKVWFWMUDSOHAN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 249.34, ALogP 3.47, HBA 0, HBD 1, PSA 19.67, QED 0.67
Compound (SMILES): O=c1c2ccccc2[nH]c2ccc(F)cc12
InChIKey: DNGYUVWGPVXTCR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 213.21, ALogP 2.82, HBA 1, HBD 1, PSA 32.86, QED 0.57
Compound (SMILES): N=c1c2c(n(Cc3ccc(F)cc3)c3c1CCC3)CCC2
InChIKey: DTKPOBDBQAIYNS-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 282.36, ALogP 3.13, HBA 2, HBD 1, PSA 28.78, QED 0.88
Compound (SMILES): COc1ccc(C2=C(Nc3ccc(Br)c(C)c3)c3ccccc3C2=O)cc1
InChIKey: QOHYGTZIZVYVNI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.31, ALogP 5.94, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(=O)NCCc1nc2ccccc2n1Cc1ccc(C(C)C)cc1
InChIKey: VLJWUPFUQDYBCW-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 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(Nc2nc(N)c3cc(OC)c(OC)cc3n2)cc1
InChIKey: YGNWIQTXRCJLGP-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.39, ALogP 3.15, HBA 8, HBD 2, PSA 108.59, QED 0.64
Compound (SMILES): COc1ccc(N=Nc2nc3ccc(Br)cc3n2C)cc1
InChIKey: FZNBIBWHUXFOMF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 345.2, ALogP 4.76, HBA 5, HBD 0, PSA 51.77, QED 0.64
Compound (SMILES): NCC(=O)N1CCn2c(nc(-c3ccccc3)c2Nc2ccc3c(c2)OCO3)C1
InChIKey: OYZYVBKQMLQLPM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP 2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 2.32, HBA 7, HBD 2, PSA 94.64, QED 0.71
Compound (SMILES): CCN(CC)CCCNc1ccnc2cc3ccccc3cc12
InChIKey: KTSYTPMUPYCPFS-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 307.44, ALogP 4.53, HBA 3, HBD 1, PSA 28.16, QED 0.51
Compound (SMILES): Clc1ccc2c(N3CCCC3)ccnc2c1
InChIKey: RKVBRQUSBUXPGZ-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 232.71, ALogP 3.49, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): COc1cccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3c(C(=O)Nc4ccccc4)cnn32)c1
InChIKey: NMXIDADMOIZKKP-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 507.59, ALogP 5.69, HBA 6, HBD 3, PSA 97.28, QED 0.31
Compound (SMILES): Fc1cc(F)c(C2SCCN2C(=S)Nc2cccc(C(F)(F)F)c2)c(F)c1
InChIKey: CLVLFDRKMMENFL-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 = 8258 nM (pChEMBL 5.079999923706055)
Descriptors: MW 422.42, ALogP 5.57, HBA 2, HBD 1, PSA 15.27, QED 0.5
Compound (SMILES): Cl.Nc1ccc(N2CCCCCC2)cc1
InChIKey: OSRAHLUZNPXHKN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 190.29, ALogP 2.65, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): COc1ccc(C2Sc3ccccc3N=C3C2=C(O)c2ccccc23)cc1
InChIKey: HXUXYRJTNVKJTO-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 371.46, ALogP 5.95, HBA 4, HBD 1, PSA 41.82, QED 0.61
Compound (SMILES): CCN1c2ccccc2N(C)C1(C)c1ccccc1
InChIKey: QWPMTQMHWWDYRA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 252.36, ALogP 3.84, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1Cn1ccnc1
InChIKey: JHJVVGOEHXTQMZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.35, ALogP 1.25, HBA 6, HBD 2, PSA 109.84, QED 0.41
Compound (SMILES): Cc1oc2c(c1C(=O)N1CCC(C)CC1)C(=O)c1ccccc1C2=O
InChIKey: QOGGXHNNRVSSHD-UHFFFAOYSA-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 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 337.38, ALogP 3.24, HBA 4, HBD 0, PSA 67.59, QED 0.68
Compound (SMILES): CCOc1ccc(-c2noc(-c3ccncc3)n2)cc1OCC
InChIKey: SDQKDGIXTOSJJL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: S1P1 assay: The method involves contacting the receptor with a suitable concentration of an inventive compound to bring about activation of the receptor. The contacting can take place in vitro, for example in carrying out an assay to determine the S1P receptor activation activity of an inventive compound undergoing experimentation related to a submission for regulatory approval.
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 311.34, ALogP 3.6, HBA 6, HBD 0, PSA 70.27, QED 0.69
Compound (SMILES): Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl
InChIKey: LFMFPKKYRXFHHZ-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 284.75, ALogP 3.92, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): CC1CC2=C(CC1CNCCCN(C)C)C(C)(C)CCC2
InChIKey: YKGNLEQTTOPKRJ-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 292.51, ALogP 4.08, HBA 2, HBD 1, PSA 15.27, QED 0.59
Compound (SMILES): CCCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1F
InChIKey: ZMRHGYILDNXKHW-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 334.39, ALogP 3.58, HBA 3, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC1CCCCC1C)C(=O)CO2
InChIKey: IWXWTJQKXUHFBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.4, ALogP 2.42, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): O=C(/C=C/c1ccccc1)NNC(=O)c1cccnc1
InChIKey: MLLCJIWNMIBVPL-CMDGGOBGSA-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 267.29, ALogP 1.56, HBA 3, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): CCOc1ccc(NCc2ccc(O)c3ncccc23)cc1
InChIKey: XIXMMIAXZQPUCX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: High-Throughput Assay: Please see Hutti, et al., (2012). Development of a High-Throughput Assay for Identifying Inhibitors of TBK1 and IKKε.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 3.95, HBA 4, HBD 2, PSA 54.38, QED 0.75
Compound (SMILES): COc1ccc(-c2c[n+](-c3ccccc3)c3n2CCS3)cc1
InChIKey: JTPOILAPENLVRK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.41, ALogP 3.55, HBA 3, HBD 0, PSA 18.04, QED 0.69
Compound (SMILES): COc1ccc(NC2=CC(=O)CC(c3ccccc3)C2)c(OC)c1
InChIKey: VORNBMQZBNPRBR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.39, ALogP 4.15, HBA 4, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C
InChIKey: FBRAWBYQGRLCEK-AVVSTMBFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.99, ALogP 4.7, HBA 5, HBD 0, PSA 77.51, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl
InChIKey: BWJQJMRLXWKBMU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 429.86, ALogP 4.54, HBA 6, HBD 1, PSA 94.84, QED 0.37
Compound (SMILES): Cc1ccccc1OCCSc1nc2ccc(NC(=O)c3ccccc3)cc2s1
InChIKey: WIVFVYUMESTSJC-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.56, ALogP 6.03, HBA 5, HBD 1, PSA 51.22, QED 0.29
Compound (SMILES): N#Cc1cc(C#N)c(N2CCN(c3cccc(Cl)n3)CC2)nc1N
InChIKey: LUXHROLGPZZXIX-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 23686 nM (pChEMBL 4.630000114440918)
Descriptors: MW 339.79, ALogP 1.78, HBA 7, HBD 1, PSA 105.86, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(COC(=O)c3cccc(C)c3)c(-c3ccccc3)nn2C)cc1
InChIKey: RGXXAMTXVCJIHY-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 460.56, ALogP 4.89, HBA 6, HBD 0, PSA 78.26, QED 0.38
Compound (SMILES): Cc1ccc(CN2C3CCCC2CC(NC(=O)Nc2cccc(F)c2)C3)cc1
InChIKey: CYWSUVZPOIZCRQ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.5, ALogP 4.84, HBA 2, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(CC)C4)cc2)CC1
InChIKey: VOYCHQCXKCMEFU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 549.68, ALogP 1.94, HBA 8, HBD 2, PSA 142.35, QED 0.54
Compound (SMILES): CC(=O)N(Cc1ccc(F)cc1)C1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: COATXBHZYVUJQP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.46, ALogP 4.25, HBA 4, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C(CCl)Nc1ccc(N2CCCCCC2)cc1
InChIKey: MGNASFRGYKAMPD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 266.77, ALogP 3.24, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)Cn2c(-c3ccc(OC)cc3)cn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: VCOYGGNDFXYZQR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.5, ALogP 4.27, HBA 6, HBD 1, PSA 74.49, QED 0.46
Compound (SMILES): Cc1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1.Cl
InChIKey: NRPLBPOGGORNDR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.39, ALogP 4.89, HBA 5, HBD 2, PSA 62.98, QED 0.55
Compound (SMILES): FC(F)(F)c1cccc(CNC2CCN(CCc3ccccc3)CC2)c1
InChIKey: DFOQWCGMBXUJKJ-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 362.44, ALogP 4.5, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): CN1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCC3)CC1
InChIKey: GHWWPKGEXYATFJ-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 331.42, ALogP 2.6, HBA 5, HBD 0, PSA 47.57, QED 0.69
Compound (SMILES): CCC(=O)N(C1=C(NC)C(=O)c2ccccc2C1=O)C(C)C
InChIKey: STRLJVAPUPIDGJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.36, ALogP 2.14, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CCC(/C=C1\Sc2ccc3ccccc3c2N1C)=C\c1sc2ccc3ccccc3c2[n+]1C.[Cl-]
InChIKey: JTZQODFHTUJZPJ-UHFFFAOYSA-M
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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 465.67, ALogP 7.91, HBA 3, HBD 0, PSA 7.12, QED 0.25
Compound (SMILES): Cc1ccc2nc(-c3ccc(O)cc3)oc2c1
InChIKey: HUJRWWKCYFJKQU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 225.25, ALogP 3.51, HBA 3, HBD 1, PSA 46.26, QED 0.69
Compound (SMILES): COc1cc(OC)cc(N2C(=O)N(Cc3ccc(C(C)(C)C)cc3)c3ccccc3S2(=O)=O)c1
InChIKey: RABBDXVGZMQIBS-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 480.59, ALogP 5.34, HBA 5, HBD 0, PSA 76.15, QED 0.49
Compound (SMILES): CCN(CC)CCN1C(=O)c2ccccc2NC1c1ccc(N(C)C)cc1
InChIKey: GMRBPSGIDSVDTP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.51, ALogP 3.66, HBA 4, HBD 1, PSA 38.82, QED 0.81
Compound (SMILES): CCN(CC)CCNc1ccnc2cc3ccccc3cc12.O=P(O)(O)O
InChIKey: RORFOHSEPCFIEY-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 293.41, ALogP 4.14, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)N2CCSCC2)cc1OCC(=O)NC1CCCCC1
InChIKey: UPPGWLFRJNIMOX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 447.02, ALogP 3.21, HBA 5, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): Cn1c(C(=O)c2cccc3ccccc23)nc2ccccc21
InChIKey: IRYFDSQLAQPRJR-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 286.33, ALogP 3.96, HBA 3, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): O=C1C(=O)c2ncccc2-c2cccnc21
InChIKey: VLPADTBFADIFKG-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 210.19, ALogP 1.52, HBA 4, HBD 0, PSA 59.92, QED 0.62
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCc1ccc(Cl)c(Cl)c1
InChIKey: OSHKWEFWXCCNJR-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.65, ALogP 1.85, HBA 5, HBD 4, PSA 145.3, QED 0.46
Compound (SMILES): COc1ccc(C=C2SC(Nc3ccc(F)cc3)=NC2=O)c(OC)c1
InChIKey: UUOFLIYGLOGPNZ-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 358.39, ALogP 3.93, HBA 5, HBD 1, PSA 59.92, QED 0.84
Compound (SMILES): CCCCCCCn1c2c(c(=N)c3ccccc31)CCC2.I
InChIKey: DTUKAHNAHHLJCH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.43, ALogP 4.58, HBA 2, HBD 1, PSA 28.78, QED 0.75
Compound (SMILES): COc1ccc(/C=C\c2nc(=O)c3ccccc3o2)cc1
InChIKey: TWCMCYYZVRDTPJ-FLIBITNWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.3, ALogP 3.37, HBA 4, HBD 0, PSA 52.33, QED 0.74
Compound (SMILES): CCN1/C(=C/C=C/c2oc3ccc4ccccc4c3[n+]2CC)Oc2ccc3ccccc3c21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: JIANIBVYGSIRBP-UHFFFAOYSA-M
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.53, ALogP 6.82, HBA 3, HBD 0, PSA 29.49, QED 0.29
Compound (SMILES): O=C(NC1CCCCC1)c1noc2c1CCCCC2
InChIKey: BHOZEJHIADUIMT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 262.35, ALogP 3.01, HBA 3, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): OCC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1
InChIKey: XDJPKYJEMFSTSV-UHFFFAOYSA-O
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.34, ALogP 2.62, HBA 1, HBD 2, PSA 39.9, QED 0.7
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)N2CCCC2)cc1OCC(=O)NC1CCCCC1
InChIKey: JVNAVIBTZKVGIX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.96, ALogP 3.26, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): Cc1ccc(CSCc2ccc(C(=O)NC3CC3)o2)cc1
InChIKey: WTMDQRUYOZURPG-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 301.41, ALogP 3.91, HBA 3, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): CC(NCc1ccccc1)c1cc(Cl)ccc1O
InChIKey: WRZDLRLFAQCKBJ-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 261.75, ALogP 3.9, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): c1ccc2cc3c(Nc4ccc(N5CCOCC5)cc4)ccnc3cc2c1
InChIKey: BFLBDFBTHQVGNL-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 355.44, ALogP 4.97, HBA 4, HBD 1, PSA 37.39, QED 0.53
Compound (SMILES): OC1=C2C(=Nc3ccccc3SC2c2ccc(Br)cc2)c2ccccc21
InChIKey: OCRPJJVCTSPKOU-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 420.33, ALogP 6.7, HBA 3, HBD 1, PSA 32.59, QED 0.48
Compound (SMILES): CC1OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC1=O
InChIKey: FCFNRCROJUBPLU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 1111.34
Compound (SMILES): COc1cc(OC)c(N(C)C(=O)c2cn(C3CCCC3)c(=O)c3c2c2ccccc2n3C)cc1Cl
InChIKey: NARDPMGENFYXQE-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.99, ALogP 5.56, HBA 6, HBD 0, PSA 65.7, QED 0.37
Compound (SMILES): Br.Cc1ccc(C)c(-c2csc(Nc3ccc(C)c(C)c3)n2)c1
InChIKey: VDTPEWDKHZJJNC-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 308.45, ALogP 5.79, HBA 3, HBD 1, PSA 24.92, QED 0.66
Compound (SMILES): Cc1ccc(F)cc1NC(=O)c1cc(Cl)ccc1Nc1ccccc1
InChIKey: YDYIMBIBJGKUCE-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 354.81, ALogP 5.78, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 440.6, ALogP 4.94, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): CCOc1ccc(Nc2cc(=O)oc3ccccc23)cc1
InChIKey: FGBHRWCFNSYDQU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 281.31, ALogP 3.94, HBA 4, HBD 1, PSA 51.47, QED 0.74
Compound (SMILES): CCOC(=O)c1cnc2c(C)cccc2c1Nc1ccc(C(C)=O)cc1
InChIKey: INBPMTNLYMLYAC-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 348.4, ALogP 4.67, HBA 5, HBD 1, PSA 68.29, QED 0.54
Compound (SMILES): Cc1cccc[n+]1CCCCCCCCCC[n+]1ccccc1C.[Br-].[Br-]
InChIKey: SRNHVNULPKZXQP-UHFFFAOYSA-L
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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.53, ALogP 4.7, HBA 0, HBD 0, PSA 7.76, QED 0.42
Compound (SMILES): Cc1cc(Nc2ccc(OCc3ccccc3)cc2)nc2cc(O)ccc12
InChIKey: UFEMDLAFOZMSRW-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 356.43, ALogP 5.57, HBA 4, HBD 2, PSA 54.38, QED 0.49
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3cc(Cl)ccc3O)on2)c1
InChIKey: HXQFAFIGOUECKU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.75, ALogP 3.96, HBA 5, HBD 2, PSA 84.59, QED 0.7
Compound (SMILES): Nc1ccc(-c2nc3ccc(-c4nc5ccc(N)cc5[nH]4)cc3[nH]2)cc1
InChIKey: PAGZCEHLFCJSPV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.39, ALogP 3.94, HBA 4, HBD 4, PSA 109.4, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)cc1Cl
InChIKey: ZVEVUZGCZYQIMB-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 469.01, ALogP 5.99, HBA 4, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): CCCN(C(=O)C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1ccc(OCC)cc1
InChIKey: IBBLGQFYHKZAPU-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 462.55, ALogP 3.9, HBA 6, HBD 1, PSA 93.53, QED 0.56
Compound (SMILES): Cc1cc(Nc2ccc(Br)c(C)c2)n2nc(C)nc2n1
InChIKey: DJYOQJGWWQRCHG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.21, ALogP 3.56, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)no1
InChIKey: YCGDUUJJIKNHJN-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 409.51, ALogP 4.62, HBA 5, HBD 1, PSA 75.44, QED 0.67
Compound (SMILES): C=CC12CCN(CC1)C(C(O)c1ccnc3ccc(OC)cc13)C2.Cl
InChIKey: PKLFKSABAIAQBR-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 324.42, ALogP 3.32, HBA 4, HBD 1, PSA 45.59, QED 0.88