lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cnc2ccc(OC)cc2c1NCc1ccccc1
InChIKey: WVQDCAUNYTWULI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
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: 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 = 37650.5 nM (pChEMBL 4.420000076293945)
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: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: 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 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: 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 = 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: 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 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: 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 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: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 391.52, ALogP 4.65, HBA 4, HBD 2, PSA 65.46, QED 0.62
Compound (SMILES): CCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O
InChIKey: YNEFSMCIIRWGRL-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 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: 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 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: 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 = 8912.5 nM (pChEMBL 5.050000190734863)
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: 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 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: 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 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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
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: 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 = 631 nM (pChEMBL 6.199999809265137)
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: 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 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: 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 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: 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 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: 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 = 31622.8 nM (pChEMBL 4.5)
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: 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 = 1584.9 nM (pChEMBL 5.800000190734863)
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: 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.37, ALogP 4.09, HBA 1, HBD 0, PSA 20.95, QED 0.52
Compound (SMILES): CCOc1ccc2c(c1)CN(Cc1ccc(Cl)cc1)CO2
InChIKey: RRQWNGSEMNJXDW-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 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: 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 = 17782.8 nM (pChEMBL 4.75)
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: 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 = 79432.8 nM (pChEMBL 4.099999904632568)
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: 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 = 1412.5 nM (pChEMBL 5.849999904632568)
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: 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 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: 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 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: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.9, 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: 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 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: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
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: 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 360.24, ALogP 4.22, HBA 4, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): CC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O
InChIKey: IXRHAWQJTWGCCU-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 326.78, ALogP 3.82, HBA 3, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=O)N2C2CCCC2)c1
InChIKey: SDNHDOOUKUVJBF-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 = 31622.8 nM (pChEMBL 4.5)
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: 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 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: 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 264.33, ALogP 3.57, HBA 4, HBD 2, PSA 63.83, QED 0.74
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: WDJCNXSMIWVYFP-DNTJNYDQSA-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 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: 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 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: 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 = 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: 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 422.4, ALogP 5.49, HBA 3, HBD 1, PSA 32.7, QED 0.61
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1
InChIKey: LKBBAJFXXZYVQV-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 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: 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 = 10626 nM (pChEMBL 4.96999979019165)
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 inhibitors of NALP3 in yeast using a Caspase-1-ASC counter screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
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: 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 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: 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 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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 562.34 nM (pChEMBL 6.25)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
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: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
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: 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 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: 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 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: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
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: 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 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: 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 = 5623.4 nM (pChEMBL 5.25)
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: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.9, ALogP 5.25, HBA 5, HBD 0, PSA 46.09, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(-c3ccc(Cl)cc3)cc2N)cc1OC
InChIKey: YVSKLLHMMFSCNG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
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: 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 = 3981.1 nM (pChEMBL 5.400000095367432)
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: 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 = 11220.2 nM (pChEMBL 4.949999809265137)
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: 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 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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 239.28, ALogP -0.37, HBA 7, HBD 2, PSA 83.4, QED 0.74
Compound (SMILES): CN1/C(=C/c2cccc[n+]2CCO)Sc2ccccc21.[I-]
InChIKey: UKQREQQAILHJBS-UHFFFAOYSA-M
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
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: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 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: 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 = 44668.4 nM (pChEMBL 4.349999904632568)
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: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 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: 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 = 7554 nM (pChEMBL 5.119999885559082)
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: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  530.7 nM (pChEMBL 6.275000095367432)
Descriptors: MW 458.63, ALogP 4.56, HBA 7, HBD 1, PSA 68.62, QED 0.4
Compound (SMILES): Oc1ccc(C(=C(Cl)Cl)c2ccc(O)cc2)cc1
InChIKey: OWEYKIWAZBBXJK-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 281.14, ALogP 4.29, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): CCCCCCCn1ccc(=N)cc1.I
InChIKey: XGVKFQKRJRNOCQ-UHFFFAOYSA-N
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 192.31, ALogP 2.94, HBA 2, HBD 1, PSA 28.78, QED 0.67
Compound (SMILES): COc1nc(N=C(N)N)nc2c(C)cccc12
InChIKey: PRRAZTBIWPOGEY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 231.26, ALogP 0.85, HBA 4, HBD 2, PSA 99.41, QED 0.59
Compound (SMILES): Cc1ccc(C2(c3ccc(C)cc3)CC2C(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1
InChIKey: PSPYSXQQDKBXKX-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 2050 nM (pChEMBL 5.688000202178955)
Descriptors: MW 402.45, ALogP 4.86, HBA 4, HBD 2, PSA 92.47, QED 0.36
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)no1
InChIKey: DGQUBZJYXZYPCN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.85, ALogP 3.47, HBA 8, HBD 1, PSA 98.21, QED 0.51
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCC)cc2c1NCCCN1CCOCC1.Cl
InChIKey: YZLYHOCHYHLKAZ-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  11670 nM (pChEMBL 4.933000087738037)
Descriptors: MW 387.48, ALogP 2.94, HBA 7, HBD 1, PSA 72.92, QED 0.52
Compound (SMILES): CCCn1c2c(c(=N)c3c1CCC3)CCCC2.I
InChIKey: VRZGAPQPAUTILB-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 230.35, ALogP 2.75, HBA 2, HBD 1, PSA 28.78, QED 0.81
Compound (SMILES): COCCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(S(C)(=O)=O)ccc21
InChIKey: AOJSCWKSOJMOIS-VZCXRCSSSA-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 447.56, ALogP 3.1, HBA 8, HBD 0, PSA 90.62, QED 0.47
Compound (SMILES): Cc1cc(C)c[n+](C(C)C(=O)c2ccc(-c3ccccc3)cc2)c1.[Br-]
InChIKey: IBWCHAIJIFOLMK-UHFFFAOYSA-M
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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 316.42, ALogP 4.7, HBA 1, HBD 0, PSA 20.95, QED 0.5
Compound (SMILES): CCC(C)(C)c1ccc(OCCCC[n+]2cccc(C)c2C)c(C(C)(C)CC)c1.[Br-]
InChIKey: FECVABMYWNCYPV-UHFFFAOYSA-M
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.64, ALogP 6.83, HBA 1, HBD 0, PSA 13.11, QED 0.32
Compound (SMILES): COC(=O)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: DPFCYDDFRCUWGW-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 8281 nM (pChEMBL 5.079999923706055)
Descriptors: MW 319.38, ALogP 2.17, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): Cn1c(SCc2cccc([N+](=O)[O-])c2)nc2c(c1=O)SCC2
InChIKey: OWLJQYGDPOUELR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.41, ALogP 2.63, HBA 7, HBD 0, PSA 78.03, QED 0.37
Compound (SMILES): Cc1cc(N2CCN(c3ccccn3)CC2)n2c(nc3ccccc32)c1C#N
InChIKey: YOAJKJBVEWBXIT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 368.44, ALogP 3.39, HBA 6, HBD 0, PSA 60.46, QED 0.54
Compound (SMILES): CCOC(=O)c1c[nH]c2c(CC)cccc2c1=O
InChIKey: IXXFUMUBUIACJY-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 245.28, ALogP 2.27, HBA 3, HBD 1, PSA 59.16, QED 0.84
Compound (SMILES): Cc1ccc(C)n1-c1ccc(N(C)C)cc1
InChIKey: XGLXLUSJJLDMLH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 214.31, ALogP 3.16, HBA 2, HBD 0, PSA 8.17, QED 0.75
Compound (SMILES): COc1ccc(Nc2cc(C)nc(NCc3ccccc3)n2)cc1
InChIKey: SSTCHTLFFVJUGP-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 320.4, ALogP 4.15, HBA 5, HBD 2, PSA 59.07, QED 0.71
Compound (SMILES): COc1cc(-c2nc(-c3ccc(Sc4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc(OC)c1O
InChIKey: SJRKOTAQYRWPTE-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 480.59, ALogP 7.28, HBA 5, HBD 2, PSA 67.37, QED 0.26
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(/C=C/c2cc(OC)c(OC)cc2Cl)nc2cc(Cl)ccc12
InChIKey: ZEHGJPVTWNYYHP-JLHYYAGUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using KVEKIGEGTYGVVYK as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 517.5, ALogP 7.05, HBA 6, HBD 1, PSA 59.51, QED 0.28
Compound (SMILES): CCOc1ccc2nc(C)cc(Nc3ccc(Br)cc3)c2c1
InChIKey: MZVSIBXXRHWCLZ-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 357.25, ALogP 5.45, HBA 3, HBD 1, PSA 34.15, QED 0.67
Compound (SMILES): CN(C)c1cc[n+](Cc2c(Cl)cccc2Cl)cc1.[Cl-]
InChIKey: PMUSJWZXQSQURU-UHFFFAOYSA-M
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 282.19, ALogP 3.4, HBA 1, HBD 0, PSA 7.12, QED 0.78
Compound (SMILES): Cc1oc2c(c1C(=O)NCc1cccnc1)C(=O)c1ccccc1C2=O
InChIKey: HSYUWLOZMGPYKC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.34, ALogP 2.69, HBA 5, HBD 1, PSA 89.27, QED 0.62