lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(CCCC)CC(O)COc1ccccc1C(=O)Nc1ccccc1
InChIKey: MOEUATCQTSNAIW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 398.55, ALogP 4.58, HBA 4, HBD 2, PSA 61.8, QED 0.52
Compound (SMILES): CCOc1ccc(Nc2cc(C)nc(-n3nc(C)cc3C)n2)cc1
InChIKey: XKJYQGQMUPMJPB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.4, ALogP 3.73, HBA 6, HBD 1, PSA 64.86, QED 0.77
Compound (SMILES): FC(F)(F)c1cccc(NC(=S)Nc2cccc(Cl)c2)c1
InChIKey: LJBZBKNSZJQBBC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.76, ALogP 5.17, HBA 1, HBD 2, PSA 24.06, QED 0.74
Compound (SMILES): CC[n+]1cccc(-c2nc3ccccc3s2)c1.[I-]
InChIKey: KAODKTNGUPKESL-UHFFFAOYSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 241.34, ALogP 3.27, HBA 2, HBD 0, PSA 16.77, QED 0.63
Compound (SMILES): COc1ccccc1CCN1COc2c(cc3c(C)c(C)c(=O)oc3c2C)C1
InChIKey: KMUSZIOZRQKRTE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.46, ALogP 4.12, HBA 5, HBD 0, PSA 51.91, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(OC)c1
InChIKey: MAXKHVJHGOPIOQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by EIA method
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 407.25, ALogP 5.23, HBA 5, HBD 1, PSA 73.59, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)cc1
InChIKey: LGNTZQIHXXXLLH-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 434.56, ALogP 5.33, HBA 4, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): O=C(Cc1ccccc1)N(Cc1cccnc1)c1nc2ccc(Cl)cc2s1
InChIKey: RWNGGSPIUVGEBW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.9, ALogP 5.12, HBA 4, HBD 0, PSA 46.09, QED 0.47
Compound (SMILES): CC(C)CCNCC(O)CON=C1c2ccccc2-c2ccccc21
InChIKey: DNKQFWCNDZMVHS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.45, ALogP 3.43, HBA 4, HBD 2, PSA 53.85, QED 0.49
Compound (SMILES): Cl.N=C(N/N=C\c1ccc(Br)cc1)N/N=C\c1ccc(Br)cc1
InChIKey: KZSZSBQVIHXYLG-IVQQKVMJSA-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 = 3798 nM (pChEMBL 5.420000076293945)
Descriptors: MW 423.11, ALogP 3.69, HBA 3, HBD 3, PSA 72.63, QED 0.4
Compound (SMILES): O=C(O)c1cccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)c1
InChIKey: SEXWJBVPCJURDW-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 = 629.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 410.39, ALogP 3.49, HBA 7, HBD 2, PSA 114.18, QED 0.53
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(=NO)c1cc(OCCN(CC)CC)ccc1-2.Cl
InChIKey: WVAMWZNUSLEVJU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.57, ALogP 4.33, HBA 6, HBD 1, PSA 57.53, QED 0.35
Compound (SMILES): CN(C)CCCNc1c2c(nc3ccccc13)CCC2.Cl
InChIKey: VUMONPOMUURYML-UHFFFAOYSA-N
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 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 269.39, ALogP 3.09, HBA 3, HBD 1, PSA 28.16, QED 0.85
Compound (SMILES): COc1ccc2c(=O)cc(C(Cl)(Cl)Cl)oc2c1
InChIKey: LPLSLEOFBMPIFG-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 293.53, ALogP 3.63, HBA 3, HBD 0, PSA 39.44, QED 0.75
Compound (SMILES): CCOC(=O)c1cnc2ccc(OC)cc2c1NCc1ccccc1
InChIKey: WVQDCAUNYTWULI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.39, ALogP 4.03, HBA 5, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)c1
InChIKey: AOEIQEHYOZILKV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.36, ALogP 4.26, HBA 6, HBD 1, PSA 90.39, QED 0.57
Compound (SMILES): OC(CN1CCN(Cc2ccccc2)CC1)Cn1c2ccccc2c2ccccc21
InChIKey: XKOVUBDUNUHXSO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.54, ALogP 3.97, HBA 4, HBD 1, PSA 31.64, QED 0.53
Compound (SMILES): CCOc1ccccc1CNC(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1
InChIKey: LMSHBISGTIUFDO-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 462.62, ALogP 5.4, HBA 4, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): COc1cccc(C(=O)NC(c2ccc(C)cc2)c2cc(Cl)c3cccnc3c2O)c1
InChIKey: DYRXAXDGAQMJDP-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 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 432.91, ALogP 5.43, HBA 4, HBD 2, PSA 71.45, QED 0.44
Compound (SMILES): Br.Cc1ccc(Cn2c(=N)n(CC(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1
InChIKey: FXAWJAVFVGUPJT-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 400.44, ALogP 4.07, HBA 6, HBD 1, PSA 93.92, QED 0.3
Compound (SMILES): COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(C#N)cc3)nc12
InChIKey: SSIMQXGQNYOUGF-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 414.49, ALogP 4.73, HBA 6, HBD 0, PSA 79.11, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(C(NC(=O)C(C)C)c2ccc3cccnc3c2O)cc1
InChIKey: QMGIYQLIQGUDJE-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 391.52, ALogP 4.65, HBA 4, HBD 2, PSA 65.46, QED 0.62
Compound (SMILES): CCN1CCN(CCCNC(=O)c2ccc3c(c2)sc2nc(-c4ccc(OC)cc4)cn23)CC1
InChIKey: HRPGNTROMRVUIW-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 477.63, ALogP 3.98, HBA 7, HBD 1, PSA 62.11, QED 0.39
Compound (SMILES): CCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O
InChIKey: YNEFSMCIIRWGRL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.39, ALogP 3.56, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): CCOc1cc2c(cc1OCC)C(c1cc(C)c(O)c(C)c1)NCC2.Cl
InChIKey: ZTVOCRZCGDOIQC-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 341.45, ALogP 4.04, HBA 4, HBD 2, PSA 50.72, QED 0.86
Compound (SMILES): COc1cccc(C2=C(C(C)=O)Sc3nncn3N2C(C)=O)c1
InChIKey: UACLBUDFWRTJAH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.37, ALogP 1.83, HBA 7, HBD 0, PSA 77.32, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(Cc2ccc(F)cc2)C4)cc1
InChIKey: PXYOGWFHUSGTGE-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 417.44, ALogP 4.96, HBA 5, HBD 0, PSA 51.91, QED 0.44
Compound (SMILES): COc1ccc(C(O)(CCC(C)C)C(CN2CCOCC2)c2ccc(Cl)cc2)cc1.Cl
InChIKey: PYYQRZYUJWWEQF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 432, ALogP 5.09, HBA 4, HBD 1, PSA 41.93, QED 0.6
Compound (SMILES): Oc1c(CN2CCCCC2)cc(Br)c2cccnc12
InChIKey: VNAMCINJFXCOSN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 321.22, ALogP 3.69, HBA 3, HBD 1, PSA 36.36, QED 0.92
Compound (SMILES): CCCC(=O)NC(c1ccc(OC)cc1)c1ccc2cccnc2c1O
InChIKey: WNXRKLHAOWNKAF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.42, ALogP 3.95, HBA 4, HBD 2, PSA 71.45, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CSC3)cc1
InChIKey: WYEUQKAJSMQNMO-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 411.96, ALogP 5.82, HBA 4, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): CCOc1ccc(/C=C/c2nc(=O)c3ccccc3o2)cc1
InChIKey: CCLAOBVTVUUPGH-FMIVXFBMSA-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 293.32, ALogP 3.76, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2nc3ccccc3s2)cc1
InChIKey: PQEMVWNERIBJJT-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 310.42, ALogP 4.85, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1
InChIKey: OFQYLXJMJJGXHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for S1P3 antagonists: Dose response cell-based high throughput screening assay to identify antagonists of the 5-Hydroxytryptamine Receptor Subtype 1E (5HT1E). (Class of assay: confirmatory) [Related pubchem assays: 1429, 485 ]
Measurement: IC50 = 9477 nM (pChEMBL 5.019999980926514)
Descriptors: MW 324.38, ALogP 4.35, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): Br.CCCCCCCCCn1ccc(=N)cc1
InChIKey: UVSFJHNXSTYDAA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 220.36, ALogP 3.72, HBA 2, HBD 1, PSA 28.78, QED 0.65
Compound (SMILES): CC(C(=O)c1ccc(-c2ccccc2)cc1)[n+]1ccccc1.[Br-]
InChIKey: QLBWROVPYLAVLK-UHFFFAOYSA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.37, ALogP 4.09, HBA 1, HBD 0, PSA 20.95, QED 0.52
Compound (SMILES): CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3cccs3)sc2c1
InChIKey: GFLDZKSSEHAHCL-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 395.51, ALogP 5, HBA 6, HBD 0, PSA 55.32, QED 0.46
Compound (SMILES): CCOc1ccc2c(c1)CN(Cc1ccc(Cl)cc1)CO2
InChIKey: RRQWNGSEMNJXDW-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 303.79, ALogP 4.09, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Cc1ccccc1Nc1nc(NCc2ccco2)c2ccccc2n1.Cl
InChIKey: YKFJGLMBSYDOOR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.39, ALogP 4.89, HBA 5, HBD 2, PSA 62.98, QED 0.55
Compound (SMILES): Cl.OCCNc1nc(Nc2ccc(Cl)c(Cl)c2)nc2ccccc12
InChIKey: PPVDDFIZJMWKLM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 349.22, ALogP 4.08, HBA 5, HBD 3, PSA 70.07, QED 0.65
Compound (SMILES): CC(=O)NC(c1ccccc1)c1cc(Cl)c2cccnc2c1O
InChIKey: OGOXQDKTBGYXDB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 326.78, ALogP 3.82, HBA 3, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): CCCCCCC(O)(c1ccc(F)cc1)C(CN1CCOCC1)c1ccccc1.Cl
InChIKey: YRWIYJODTMGUFQ-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 399.55, ALogP 5.1, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Cc1cc(Nc2ccc(C(C)C)cc2)n2ncnc2n1
InChIKey: LXJOQZDLENNPIN-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 267.34, ALogP 3.3, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CCOc1cc2c(cc1OCC)C(c1cc(Cl)c(O)c(OCC)c1)NCC2
InChIKey: IFUQBAKVTWMUSZ-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 391.9, ALogP 4.48, HBA 5, HBD 2, PSA 59.95, QED 0.73
Compound (SMILES): C=C(C)CCC(C)N1CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1
InChIKey: YOPKSOBTIYZVAH-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 411.63, ALogP 4.27, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N1c3ccccc3N=C(c3ccc([N+](=O)[O-])cc3)CC21
InChIKey: XBWHNBXUPIHMRH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.43, ALogP 4.84, HBA 6, HBD 0, PSA 94.27, QED 0.44
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccccc1Br
InChIKey: OGXCZPHWSGKJGK-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 360.24, ALogP 4.22, HBA 4, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): CCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)C(F)(F)F
InChIKey: IEHOCILDLZERNJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 464.42, ALogP 2.15, HBA 8, HBD 3, PSA 139.63, QED 0.4
Compound (SMILES): CC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O
InChIKey: IXRHAWQJTWGCCU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2678 nM (pChEMBL 5.570000171661377)
Descriptors: MW 326.78, ALogP 3.82, HBA 3, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccc(F)cc1
InChIKey: AQNGOMFTJOUCDS-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of human AC8 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 337.35, ALogP 4.01, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=O)N2C2CCCC2)c1
InChIKey: SDNHDOOUKUVJBF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 483.95, ALogP 4.63, HBA 5, HBD 1, PSA 96.02, QED 0.46
Compound (SMILES): CCOc1ccc(-c2nonc2NC(=O)c2cccc(C)c2)cc1OCC
InChIKey: OAAGWQPTMMCQCB-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 367.41, ALogP 4.09, HBA 6, HBD 1, PSA 86.48, QED 0.68
Compound (SMILES): Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1C.Cl
InChIKey: UEKHRWFIPHUAAM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 264.33, ALogP 3.57, HBA 4, HBD 2, PSA 63.83, QED 0.74
Compound (SMILES): COc1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN4CCN(C)CC4)ccc23)cc1
InChIKey: GQCVDUUDWANQDN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 463.61, ALogP 3.59, HBA 7, HBD 1, PSA 62.11, QED 0.42
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: WDJCNXSMIWVYFP-DNTJNYDQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.21, ALogP 3.39, HBA 3, HBD 3, PSA 83.49, QED 0.44
Compound (SMILES): Cc1c(C)n(CC(O)CNC2CCCCC2C)c2ccccc12
InChIKey: GDDCYANZONIPGV-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 314.47, ALogP 3.79, HBA 3, HBD 2, PSA 37.19, QED 0.88
Compound (SMILES): O=C(c1ccco1)N(Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: DHJQWPFOKXQNGN-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 322.32, ALogP 4.03, HBA 4, HBD 0, PSA 76.59, QED 0.52
Compound (SMILES): CCCCC(O)(c1ccc(Cl)cc1)C(CN1CCOCC1)c1ccc(Cl)cc1.Cl
InChIKey: ISAYOUXPIUZHEB-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 422.4, ALogP 5.49, HBA 3, HBD 1, PSA 32.7, QED 0.61
Compound (SMILES): CCN(CC)c1cc(C)c2cc(NC(=O)c3cccc(F)c3)ccc2n1
InChIKey: WEBXDMFWYIQYOX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.43, ALogP 4.78, HBA 3, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1
InChIKey: LKBBAJFXXZYVQV-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 333.58, ALogP 5.43, HBA 1, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): CSc1ccccc1C(=O)Nc1nc(-c2ccccn2)cs1
InChIKey: ZJARZYJNVSBADE-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 = 10551 nM (pChEMBL 4.980000019073486)
Descriptors: MW 327.43, ALogP 4.18, HBA 5, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): Cc1cccc(C(=O)ONC(=N)Cc2cccc3ccccc23)c1
InChIKey: TZSVJUVMSYEZSQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 318.38, ALogP 4.03, HBA 3, HBD 2, PSA 62.18, QED 0.44
Compound (SMILES): CCN(CC)c1cc(C)c2cc(NC(=O)c3cccc(OC)c3)ccc2n1
InChIKey: DRCASHPXYKKBNO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.46, ALogP 4.65, HBA 4, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): O=Cc1ccc2noc(-c3ccc(Cl)cc3)c2c1
InChIKey: WYJJMTQGJWFVPV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 257.68, ALogP 3.96, HBA 3, HBD 0, PSA 43.1, QED 0.65
Compound (SMILES): CCOCC(=O)Nc1cc(C(F)(F)F)ccc1Oc1cccc(Br)c1
InChIKey: SBRQGMBGTRLZAX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.21, ALogP 5.24, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): CCOc1ccc2nc(C)cc(Nc3ccc4c(c3)OCCO4)c2c1.Cl
InChIKey: SIVUXSHMSUSUEV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.39, ALogP 4.46, HBA 5, HBD 1, PSA 52.61, QED 0.76
Compound (SMILES): Cc1cc(C)c2ccc(N)nc2c1O
InChIKey: YWPKMBRQRWADNC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 188.23, ALogP 2.14, HBA 3, HBD 2, PSA 59.14, QED 0.67
Compound (SMILES): CCOc1cc(C2Nc3cccc4cccc(c34)N2)ccc1O
InChIKey: VPSWFBIJAAALET-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.37, ALogP 4.48, HBA 4, HBD 3, PSA 53.52, QED 0.67
Compound (SMILES): CCc1ccc(Nc2cc(C)c3ccc(O)cc3n2)cc1.Cl
InChIKey: PMDDQXCWDHUJJW-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 278.36, ALogP 4.55, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): COc1ccc(N2CCN(C(CNC(=O)CC(C)(C)C)c3ccc4c(c3)OCO4)CC2)cc1
InChIKey: LFLQZYHNBHYRKF-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 453.58, ALogP 3.84, HBA 6, HBD 1, PSA 63.27, QED 0.69
Compound (SMILES): Cl.Oc1ccc(C2NCc3ccccc3-n3cccc32)cc1Cl
InChIKey: ABQHNKYSJYPEON-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.78, ALogP 4.03, HBA 3, HBD 2, PSA 37.19, QED 0.71
Compound (SMILES): CCOc1cccc2sc(N(Cc3cccnc3)C(=O)C3CCCCC3)nc12
InChIKey: RNVMJWXSJBTWTP-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 = 9940 nM (pChEMBL 5)
Descriptors: MW 395.53, ALogP 5.2, HBA 5, HBD 0, PSA 55.32, QED 0.58
Compound (SMILES): CCCC(=O)NC(c1ccc(Cl)cc1Cl)c1ccc2cccnc2c1O
InChIKey: VUZPLTKIMHSUFJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.28, ALogP 5.25, HBA 3, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): O=C(c1cccs1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1
InChIKey: LVVZETXIZRYSLS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.9, ALogP 5.25, HBA 5, HBD 0, PSA 46.09, QED 0.48
Compound (SMILES): CCC(=O)NC(c1ccc(N(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: YOCJYBMQWMFFSG-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Binding affinity to CM5 chip immobilised N-terminal histidine -tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli (DE3) cells assessed as dissociation constant by SPR assay
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 349.43, ALogP 3.62, HBA 4, HBD 2, PSA 65.46, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(-c3ccc(Cl)cc3)cc2N)cc1OC
InChIKey: YVSKLLHMMFSCNG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.85, ALogP 3.04, HBA 7, HBD 1, PSA 96.44, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(N2Cc3ccccc3C2)cc1O
InChIKey: WPLWOPRDGUAPCR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.33, ALogP 3.09, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): CCC(=O)C1=C(c2ccc(F)cc2)N(C(=O)CC)n2cnnc2S1
InChIKey: ICXZCPYJXARILC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 2.75, HBA 6, HBD 0, PSA 68.09, QED 0.85
Compound (SMILES): CC(C)(C)CC(C)(C)NCC(O)COc1ccc2c(c1)CCC2.Cl
InChIKey: CFMMNUXJBVYHKT-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 319.49, ALogP 3.72, HBA 3, HBD 2, PSA 41.49, QED 0.8
Compound (SMILES): Cc1nnc(NCCN2CCOCC2)nc1O
InChIKey: DLRRLQQHDGISIU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 239.28, ALogP -0.37, HBA 7, HBD 2, PSA 83.4, QED 0.74
Compound (SMILES): Cc1ccnc(NC(c2ccc([N+](=O)[O-])cc2)c2ccc3cccnc3c2O)c1
InChIKey: WRUZNTSXJKBYPR-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 386.41, ALogP 4.75, HBA 6, HBD 2, PSA 101.18, QED 0.38
Compound (SMILES): CN1/C(=C/c2cccc[n+]2CCO)Sc2ccccc21.[I-]
InChIKey: UKQREQQAILHJBS-UHFFFAOYSA-M
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.39, ALogP 2.51, HBA 3, HBD 1, PSA 27.35, QED 0.88
Compound (SMILES): Cc1ccc(Nc2c(-c3ccccn3)nc3ccc(C)cn23)cc1
InChIKey: PGYRNKIAFOZEOG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): O=C(CC1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NCc1ccco1
InChIKey: JQTMDOCMOBBORJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.51, ALogP 4.02, HBA 6, HBD 1, PSA 87.27, QED 0.6
Compound (SMILES): CCCCC(=O)NC(c1ccc(N(CC)CC)cc1)c1ccc2cccnc2c1O
InChIKey: WTVLPUWOVVAQKG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 405.54, ALogP 5.18, HBA 4, HBD 2, PSA 65.46, QED 0.51
Compound (SMILES): CCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccc(Cl)cc21
InChIKey: VFAJSDXSJNZCBB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.9, ALogP 5.86, HBA 4, HBD 1, PSA 54.6, QED 0.6
Compound (SMILES): CN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccccc4Cl)c(C(F)(F)F)oc23)CC1
InChIKey: SMHCUWDRCFBKOR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.86, ALogP 4.71, HBA 6, HBD 1, PSA 66.15, QED 0.6
Compound (SMILES): CCCOCc1cc(CN2CCN(c3cccc(Cl)c3)CC2)c(O)c2ncccc12
InChIKey: MCPYFZZYCDSJLZ-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 = 4825 nM (pChEMBL 5.320000171661377)
Descriptors: MW 425.96, ALogP 4.84, HBA 5, HBD 1, PSA 48.83, QED 0.55
Compound (SMILES): CCCN(CCC)CCCNC(=O)c1cc2c(-c3ccc(OC)c(OC)c3)nn(C)c2s1
InChIKey: LEJZVWKPAYYUCZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 458.63, ALogP 4.56, HBA 7, HBD 1, PSA 68.62, QED 0.4