lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCCN(C)C
InChIKey: RLPSFFYCOBWECS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.45, ALogP 3.78, HBA 4, HBD 1, PSA 33.09, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)CSc2nccn2Cc2ccco2)cc1
InChIKey: LVPXBCRWGFAFRW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 327.41, ALogP 3.56, HBA 5, HBD 1, PSA 60.06, QED 0.7
Compound (SMILES): COC(=O)CNC(=O)COC(=O)/C=C/c1ccc2ccccc2n1
InChIKey: IUNWDPONKMWREE-CMDGGOBGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.32, ALogP 1.08, HBA 6, HBD 1, PSA 94.59, QED 0.63
Compound (SMILES): Cc1cc(C)c(OCCN2CC(C)OC(C)C2)c(Br)c1.O=C(O)C(=O)O
InChIKey: GGPQKRXUCVNBQJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.28, ALogP 3.55, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1)N1CCCCC1
InChIKey: NBEHAJARTIQESL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.43, ALogP 3.25, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): Cc1cccc2cc(CN(CC3CCCO3)C(S)=Nc3ccccc3)c(O)nc12
InChIKey: FWQNXODQBXHOPW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.54, ALogP 4.85, HBA 4, HBD 2, PSA 57.95, QED 0.36
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)C(=O)NCC2CCCO2)cc1
InChIKey: WMDGBPIDQBFOTA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 334.37, ALogP 1.49, HBA 5, HBD 2, PSA 93.73, QED 0.61
Compound (SMILES): NC(=O)CSc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)n1Cc1ccccc1
InChIKey: KTBYQJIUINXSKF-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 441.97, ALogP 4.4, HBA 6, HBD 1, PSA 77.98, QED 0.35
Compound (SMILES): CC(C)CC1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O
InChIKey: UZSMJMFOOYDFBZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.52, ALogP 3.63, HBA 7, HBD 0, PSA 79.4, QED 0.63
Compound (SMILES): CC(C)NC(=O)Cn1c(=O)cnc2ccccc21
InChIKey: UVMZGHNNOZCIHY-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 245.28, ALogP 0.92, HBA 4, HBD 1, PSA 63.99, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(/C=C3\SC(N)=NC3=O)c2)cc1
InChIKey: CBGPOSOHJIBVPX-YBEGLDIGSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.47, ALogP 2.34, HBA 7, HBD 2, PSA 127.92, QED 0.56
Compound (SMILES): O=C(/C(=C/c1ccncc1)n1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: GPZVFSLDPWOWKY-SXGWCWSVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.2, ALogP 4.47, HBA 4, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1
InChIKey: UHCSTXGMCBBPPP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.44, ALogP 2.81, HBA 7, HBD 2, PSA 119.76, QED 0.58
Compound (SMILES): CCCCC(=O)Nc1ccc(NC(=O)c2cnccn2)cn1
InChIKey: OYGZIALTWBBWLO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.33, ALogP 2.25, HBA 5, HBD 2, PSA 96.87, QED 0.85
Compound (SMILES): COc1ccccc1Oc1cc(C#N)c(C#N)cc1-n1nnc2ccccc21
InChIKey: ZDUPMKPVDRTDCV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.37, ALogP 3.96, HBA 7, HBD 0, PSA 96.75, QED 0.54
Compound (SMILES): CCN=C(S)NNC(=O)Cn1nc(C)cc1C
InChIKey: OIZIGWFSGCQCQK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 255.35, ALogP 0.43, HBA 4, HBD 3, PSA 71.31, QED 0.32
Compound (SMILES): O=C1CC(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1
InChIKey: MCYPSFONYBCDGT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 319.39, ALogP 3.95, HBA 4, HBD 0, PSA 45.56, QED 0.73
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2oc(=O)ccc2c1
InChIKey: RMFLQWOOXWJHJW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.3, ALogP 2.97, HBA 3, HBD 1, PSA 59.31, QED 0.75
Compound (SMILES): CCN(C(=O)COC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12)C1CCS(=O)(=O)C1
InChIKey: VNFWWJQNOOPXLQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 531.43, ALogP 3.86, HBA 6, HBD 0, PSA 93.64, QED 0.45
Compound (SMILES): CCCCNC(=O)Nc1nnc(-c2ccc(OCC)cc2)o1
InChIKey: LMMSPMVRGMNWNI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 304.35, ALogP 3.06, HBA 5, HBD 2, PSA 89.28, QED 0.77
Compound (SMILES): COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)nn3)c2)nn1.Cl
InChIKey: YDKFFGFQSSFFRQ-DHBRAOIWSA-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 627.66, ALogP 1.39, HBA 13, HBD 3, PSA 182.38, QED 0.19
Compound (SMILES): CCOc1ccccc1N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
InChIKey: RQTOUFWQNMUXAE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.4, ALogP 2.6, HBA 6, HBD 1, PSA 96.8, QED 0.78
Compound (SMILES): O=C(O)CC(c1cccc2ccccc12)N1Cc2ccccc2C1=O
InChIKey: RBFUKUAUBFQAIK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 331.37, ALogP 4.01, HBA 2, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): N#Cc1ccsc1NC(=O)c1cnccn1
InChIKey: STTWSZWFUXNSRE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 230.25, ALogP 1.66, HBA 5, HBD 1, PSA 78.67, QED 0.85
Compound (SMILES): O=C(O)CCc1nn2c3ccccc3nc2n(-c2ccccc2)c1=O
InChIKey: GUCFIDHZERXISD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.34, ALogP 2.05, HBA 6, HBD 1, PSA 89.49, QED 0.62
Compound (SMILES): O=C(/C(=C(\[O-])c1ccccc1)[n+]1ccc2ccccc2c1)c1ccccc1
InChIKey: QXQFLINFPGWSIH-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.41, ALogP 3.7, HBA 2, HBD 0, PSA 44.01, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)CSc2nccn2Cc2ccccc2)cc1
InChIKey: KRKKIFKFHCKQKL-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 353.45, ALogP 3.67, HBA 5, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): COCCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: QQDKGVZAODMDND-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.42, ALogP 0.85, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): COc1cc(OC)c(NC(=O)c2ccc(F)cc2)cc1Cl
InChIKey: WHDZFTOBWVWLPM-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 309.72, ALogP 3.75, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): Cc1ccc(C(=O)C(C)OC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1
InChIKey: XRUIETFJVTWKIG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.34, ALogP 3.44, HBA 7, HBD 0, PSA 116.72, QED 0.22
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(OC)cc2)OCC1=O
InChIKey: RDIQGAYEJVIOBO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 277.28, ALogP 1.48, HBA 6, HBD 1, PSA 73.86, QED 0.65
Compound (SMILES): O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1nccs1
InChIKey: BLZSQODEQZHCBS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 325.31, ALogP 3.01, HBA 6, HBD 0, PSA 93.41, QED 0.41
Compound (SMILES): CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCC(C)C)S(C)(=O)=O
InChIKey: RHCPAZKLJRYCGD-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 447.56, ALogP 2.88, HBA 5, HBD 2, PSA 104.81, QED 0.58
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=C3\SC(=O)NC3=O)c2C)cc1
InChIKey: VVYUJGLIMFJYFM-DHDCSXOGSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.39, ALogP 3.73, HBA 4, HBD 1, PSA 51.1, QED 0.86
Compound (SMILES): COc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(OC)c1OC
InChIKey: OUEIQIHCPJZYLW-RVDMUPIBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.4, ALogP 2.37, HBA 6, HBD 1, PSA 94.17, QED 0.6
Compound (SMILES): O=C(c1ccccc1)c1cccc(NC(=O)c2ccc(Br)o2)c1
InChIKey: YTJWWVGEEPZOHO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.2, ALogP 4.53, HBA 3, HBD 1, PSA 59.31, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)CSc2nnnn2Cc2ccccc2)cc1
InChIKey: DTMNBYHKWXBXEG-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 = 7512.3 nM (pChEMBL 5.119999885559082)
Descriptors: MW 355.42, ALogP 2.46, HBA 7, HBD 1, PSA 81.93, QED 0.66
Compound (SMILES): CCOc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)c(C)c2)C1
InChIKey: ZGZBAIADNXHZAU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  13600 nM (pChEMBL 4.866000175476074)
Descriptors: MW 432.54, ALogP 3.44, HBA 5, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CC1)OCCO2
InChIKey: JJXIIJHMFYNAIP-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 283.35, ALogP 1.21, HBA 4, HBD 0, PSA 55.84, QED 0.82
Compound (SMILES): O=C(NCCN1C(=O)CSC1=O)C1CC(=O)N(c2ccccc2)C1
InChIKey: JPTHNJVRGSFFPB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.4, ALogP 0.85, HBA 5, HBD 1, PSA 86.79, QED 0.85
Compound (SMILES): O=C(Nc1ccn(-c2ccccc2)n1)c1ccc(Cl)cc1
InChIKey: QUOPRYYGGLFEQQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.75, ALogP 3.78, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])s1)N1CCN(c2ccccc2)CC1
InChIKey: IAVXMQOSVVIPEA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.37, ALogP 2.62, HBA 5, HBD 0, PSA 66.69, QED 0.64
Compound (SMILES): CC(C)c1ccc(NC2=NCC(=O)N2Cc2cccs2)cc1.Cl
InChIKey: AHNSZQSLVZZUEO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.43, ALogP 3.68, HBA 4, HBD 1, PSA 44.7, QED 0.94
Compound (SMILES): O=C(c1cccs1)N(Cc1nc(O)c2c3c(sc2n1)CCCC3)C1CCCC1
InChIKey: NJEJDNRNKBBJNL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 413.57, ALogP 4.92, HBA 6, HBD 1, PSA 66.32, QED 0.66
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc3c(O)nc4ccccc4c3n2C)CC1
InChIKey: BCUMAKARPXCMIO-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 434.93, ALogP 4.36, HBA 5, HBD 1, PSA 61.6, QED 0.51
Compound (SMILES): CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1
InChIKey: XLZZSRCKDRWAFG-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 414.48, ALogP 2.42, HBA 5, HBD 2, PSA 73.91, QED 0.69
Compound (SMILES): CCn1cc(C(=O)NCCN(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.Cl
InChIKey: MWOLUUJVUMMQLX-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  21090 nM (pChEMBL 4.676000118255615)
Descriptors: MW 403.5, ALogP 1.2, HBA 6, HBD 1, PSA 60.82, QED 0.79
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CSc3nnc(C)s3)n2)cc1
InChIKey: NSJYXHHAHKTIEN-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 361.46, ALogP 2.66, HBA 10, HBD 2, PSA 111.73, QED 0.64
Compound (SMILES): COCC(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1Cl
InChIKey: WCMRMIDDXDIFHW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.76, ALogP 3.18, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): CN(C)CCOCCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIKey: GNQHIUNFWCWECL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.84, ALogP 3.59, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CNCCCc1ccccc1.Cl
InChIKey: XKHCUFJKGWJLNO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 149.24, ALogP 1.84, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): O=Cc1cnc(N2CCOCC2)nc1
InChIKey: XDMVIYFKCVJZHK-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 193.21, ALogP 0.13, HBA 5, HBD 0, PSA 55.32, QED 0.62
Compound (SMILES): O=C(COc1cccc2c1CCN(Cc1ccccc1)C2=O)NCc1ccco1
InChIKey: XDXCOAOQOLLTPL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.44, ALogP 3.17, HBA 4, HBD 1, PSA 71.78, QED 0.67
Compound (SMILES): Cc1cccc(Cn2c(N(C)CCO)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIKey: UBGXKOORFMMBRA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 343.39, ALogP 0.21, HBA 7, HBD 2, PSA 96.15, QED 0.69
Compound (SMILES): Cc1cccc(OCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIKey: KTWPYXJLJXBQAM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.49, ALogP 3.19, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): O=C(OCC1OC(n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)C(O)C1F)c1ccccc1
InChIKey: ACYQQEYVOTUDSR-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 581.56, ALogP 3.77, HBA 10, HBD 1, PSA 136.74, QED 0.22
Compound (SMILES): N=C(NOC(=O)c1cccc(C(F)(F)F)c1)c1cnccn1
InChIKey: ZPJIDLNAMTUWIW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 310.24, ALogP 2.18, HBA 5, HBD 2, PSA 87.96, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: NTKZVGOOKKHPEV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.37, ALogP 2.94, HBA 4, HBD 1, PSA 89.31, QED 0.68
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)cc1OC
InChIKey: QXZRZUSKDIPNLD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 443.49, ALogP 2.18, HBA 10, HBD 2, PSA 122.75, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)/C=C\C(=O)NCC(=O)O)cc1C
InChIKey: VNCUFMOZLWWFNH-WAYWQWQTSA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 276.29, ALogP 1, HBA 3, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): COc1ccc(CCN2CC(C#N)=C3c4cc(OC)c(OC)cc4CCN3C2)cc1OC
InChIKey: LRTFSDHNKIQGKS-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 435.52, ALogP 3.33, HBA 7, HBD 0, PSA 67.19, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(C2CCN(C(=O)c3cccs3)CC2)CC1
InChIKey: JSUQVYDWIXSULI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 385.53, ALogP 3.18, HBA 5, HBD 0, PSA 36.02, QED 0.81
Compound (SMILES): Cc1cc(C)n2nc(SCc3ncc(-c4ccccc4)o3)nc2n1
InChIKey: XCIYLMKSXQPCOL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.41, ALogP 3.69, HBA 7, HBD 0, PSA 69.11, QED 0.53
Compound (SMILES): COc1cccc(CNC(=O)c2nnn(CC(=O)Nc3cc(Cl)ccc3C)c2N)c1
InChIKey: NUJZZLHXXTUWHT-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 428.88, ALogP 2.4, HBA 7, HBD 3, PSA 124.16, QED 0.53
Compound (SMILES): CCN(CC)CCNc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
InChIKey: MFKATAJWLKTKPM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.57, ALogP 5.25, HBA 6, HBD 1, PSA 46.62, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1cccs1)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: PDSHWBZFGAWYLC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.35, ALogP 2.88, HBA 7, HBD 3, PSA 150.05, QED 0.36
Compound (SMILES): O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1cccc(Cl)c1
InChIKey: BRBKQJZZLVNXPP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.97, ALogP 4.96, HBA 7, HBD 1, PSA 72.95, QED 0.39
Compound (SMILES): Cc1cc(Nc2cc(C)on2)n2ncnc2n1
InChIKey: CMUCKTSQHWAJOR-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 230.23, ALogP 1.47, HBA 7, HBD 1, PSA 81.14, QED 0.72
Compound (SMILES): Cc1csc(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)n1
InChIKey: CMYCOXLVJXTDHG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.28, ALogP 4.19, HBA 5, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): CCN=C(S)N(CCCN(CC)CC)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: IEZOMIJUZKOHAW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.56, ALogP 3.51, HBA 6, HBD 2, PSA 70.42, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(C2=Nc3cc(Cl)ccc3OC2)cc1
InChIKey: AAIYJZKKBMDVSP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 288.69, ALogP 3.76, HBA 4, HBD 0, PSA 64.73, QED 0.62
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCOCC1
InChIKey: JGEQBBQMFIMTQM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.46, ALogP 2.58, HBA 6, HBD 1, PSA 84.42, QED 0.74
Compound (SMILES): c1ccc(-c2ncnc3nc4n(c23)CCC4)cc1
InChIKey: KFBYWUJCHZRDQH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 236.28, ALogP 2.44, HBA 4, HBD 0, PSA 43.6, QED 0.65
Compound (SMILES): CC(NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C12CC3CC(CC(C3)C1)C2
InChIKey: PQSNSPYMNXAXBX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 513.66, ALogP 4.05, HBA 6, HBD 1, PSA 105.14, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)CSc4nnnn4-c4ccccc4)cc3s2)c1C
InChIKey: XLROSYHWUTYUBN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 561.72, ALogP 5.35, HBA 10, HBD 2, PSA 114.69, QED 0.23
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCCC1
InChIKey: QCDRXWBOQJVWND-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.23, ALogP 1.74, HBA 5, HBD 0, PSA 106.59, QED 0.61
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: ZBCURHVQZNBZKK-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 409.44, ALogP 2.87, HBA 6, HBD 1, PSA 89.87, QED 0.62
Compound (SMILES): CCOC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1
InChIKey: PLGFKLUICFWDQP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.59, ALogP 5.11, HBA 8, HBD 0, PSA 62.21, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc3[nH]cnc3c2)CC1
InChIKey: XKGWRPLBYMWXIC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.39, ALogP 2.53, HBA 4, HBD 1, PSA 61.46, QED 0.8
Compound (SMILES): C=CCN(C(=O)CCc1ccccc1OC)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1
InChIKey: KJKOZPGGLAJIDP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.59, ALogP 4.37, HBA 6, HBD 0, PSA 76.57, QED 0.45
Compound (SMILES): COc1ccc(N2C(=O)CCC(C(=O)N(C)CCc3ccccn3)C2c2ccc(OC)c(OC)c2)cc1
InChIKey: QNVAGTRZAVXNPG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 503.6, ALogP 4.29, HBA 6, HBD 0, PSA 81.2, QED 0.43
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccc(F)cc2)on1
InChIKey: YGZWRENMFAQJIP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.27, ALogP 4.75, HBA 3, HBD 1, PSA 55.13, QED 0.69
Compound (SMILES): COc1ccc(N(C(C)C(=O)NC2CCCCCC2)S(C)(=O)=O)cc1
InChIKey: SQPCWNLUPYGYTH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.5, ALogP 2.69, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)C1
InChIKey: GJWKWKSCJBYKPC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 462.57, ALogP 1.77, HBA 8, HBD 1, PSA 110.6, QED 0.47
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c(OC)c1
InChIKey: ISXFWMWYLMIAJT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.37, ALogP 1.99, HBA 8, HBD 0, PSA 96.72, QED 0.48
Compound (SMILES): COc1ccccc1NC(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIKey: LACZKWUGQXYXNI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.35, ALogP 2.79, HBA 6, HBD 1, PSA 86.36, QED 0.61
Compound (SMILES): COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIKey: ZECYQUDVMGWXCH-VCHYOVAHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 464.41, ALogP 4.02, HBA 7, HBD 1, PSA 123.9, QED 0.24
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccco1
InChIKey: PPGODFBSZQYZCY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.4, ALogP 2.24, HBA 5, HBD 2, PSA 66.74, QED 0.84
Compound (SMILES): CCCCc1ccc(-c2nc(NC(=O)C3C4CCC(O4)C3C(=O)O)sc2C)cc1
InChIKey: UQAZYJMSFKAQAG-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 414.53, ALogP 4.28, HBA 5, HBD 2, PSA 88.52, QED 0.71
Compound (SMILES): COc1ccc(-c2nc(-c3cccc(C)c3)nc(N3CCN(C)CC3)c2C#N)cc1
InChIKey: HITBEPQTWWGIFI-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 399.5, ALogP 3.75, HBA 6, HBD 0, PSA 65.28, QED 0.67
Compound (SMILES): CC1C=CCC2C(=O)N(c3ccc(OC(=O)c4cccs4)cc3)C(=O)C12
InChIKey: AZNXRZJKYPNRLK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.43, ALogP 3.67, HBA 5, HBD 0, PSA 63.68, QED 0.36