lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=NOC(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: OZCTZEQRPXUHPT-MDWZMJQESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.7, ALogP 3.92, HBA 4, HBD 0, PSA 51.8, QED 0.62
Compound (SMILES): CN(C)c1oc(-c2ccc(OCc3ccccc3)cc2)nc1C#N
InChIKey: VPNWMKCFEMJYSG-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 319.36, ALogP 3.86, HBA 5, HBD 0, PSA 62.29, QED 0.71
Compound (SMILES): CC1CCc2c(sc(NC(=O)CSc3nc4c(c(C(F)(F)F)n3)CCc3ccccc3-4)c2C(N)=O)C1
InChIKey: WQPFNKXTBGSAPJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 532.61, ALogP 5.28, HBA 6, HBD 2, PSA 97.97, QED 0.34
Compound (SMILES): Cc1cccc(C)c1N1C(=O)[C@@H]2C(c3ccccc3Cl)=NO[C@@H]2C1=O
InChIKey: AUVDGBICWJLLDS-PBHICJAKSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.79, ALogP 3.25, HBA 4, HBD 0, PSA 58.97, QED 0.78
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cc(C)on3)c2)cc1
InChIKey: XWVWVEHZFFIDHL-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 371.42, ALogP 3.34, HBA 5, HBD 2, PSA 101.3, QED 0.72
Compound (SMILES): CCOc1cc2[nH]c(=O)n(CCCN3CCN(c4ccc(OC)cc4)CC3)c(=O)c2cc1OCC
InChIKey: JEODYJIPKMXGNW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.58, ALogP 2.71, HBA 8, HBD 1, PSA 89.03, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(COc2ccccc2F)s1
InChIKey: MSOHUKLXDPFFLP-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  42861 nM (pChEMBL 4.368000030517578)
Descriptors: MW 344.37, ALogP 3.9, HBA 5, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): COc1ccc(Nc2nc(NCCO)nc(OC)n2)cc1
InChIKey: WYDJGKRAEZYTJK-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 291.31, ALogP 1.04, HBA 8, HBD 3, PSA 101.42, QED 0.7
Compound (SMILES): O=C(C[n+]1ccccc1)c1ccc(-c2ccccc2)cc1.[Br-]
InChIKey: ZFRWEGYDKRUMJE-UHFFFAOYSA-M
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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 274.34, ALogP 3.52, HBA 1, HBD 0, PSA 20.95, QED 0.53
Compound (SMILES): CCCCc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)s1
InChIKey: RZPDKRXZWJAXQS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.51, ALogP 2.45, HBA 6, HBD 1, PSA 92.26, QED 0.76
Compound (SMILES): COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1
InChIKey: BBNMRTSVXKOXMD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.32, ALogP 0.65, HBA 5, HBD 2, PSA 93.21, QED 0.76
Compound (SMILES): COc1ccc(C2=NN3C(=O)c4c(ccc(OC)c4OC)C3C2)cc1
InChIKey: VQOMRZOTKBOVLD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 338.36, ALogP 3.02, HBA 5, HBD 0, PSA 60.36, QED 0.86
Compound (SMILES): COc1cccc(Oc2c[nH]nc2-c2ccc(O)cc2O)c1
InChIKey: ILZQDBWJWMOSJD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.3, ALogP 3.29, HBA 5, HBD 3, PSA 87.6, QED 0.69
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)n(C)c1C
InChIKey: AJUNZTJSAFSTLL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.51, ALogP 2.47, HBA 6, HBD 0, PSA 71.85, QED 0.69
Compound (SMILES): Cc1c(CC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c(=O)oc2c(O)c(O)ccc12
InChIKey: GULVEVUQDYPBJP-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94084 nM (pChEMBL 4.026000022888184)
Descriptors: MW 480.47, ALogP 1.57, HBA 8, HBD 2, PSA 129.75, QED 0.43
Compound (SMILES): CCOC(=O)c1[nH]ncc1CN1CCCC(C(=O)c2ccc(SC)cc2)C1
InChIKey: CFWKOCHZNIPDFP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.51, ALogP 3.4, HBA 6, HBD 1, PSA 75.29, QED 0.45
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)n1
InChIKey: KGBRINAVJNPWDW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.52, ALogP 3.01, HBA 10, HBD 2, PSA 138.09, QED 0.3
Compound (SMILES): CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccc(Cl)cc3)c(C)nc12
InChIKey: ROUCOUNDVJYRQV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.87, ALogP 3.95, HBA 6, HBD 0, PSA 61.19, QED 0.65
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIKey: MGYPVBZDWCQLOG-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 514.56, ALogP 4.82, HBA 5, HBD 3, PSA 127.36, QED 0.2
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cn3nnc4ccccc4c3=O)C2=O)cc1
InChIKey: ZOEAPPKAAXBMPH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 471.47, ALogP 2.26, HBA 8, HBD 1, PSA 115.65, QED 0.43
Compound (SMILES): CN(C)CCOc1ccc(NC2c3ccccc3CSc3ccccc32)cc1.O.O=C(O)/C=C\C(=O)O
InChIKey: HZBPXLJVGJMWAN-FJOGWHKWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.55, ALogP 5.43, HBA 4, HBD 1, PSA 24.5, QED 0.61
Compound (SMILES): CCc1cc2c(NCc3ccco3)ncnc2s1.Cl
InChIKey: KAXOPULGWZJNBT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 259.33, ALogP 3.46, HBA 5, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): Nc1cc(-c2ccccc2)nn1S(=O)(=O)c1ccc(F)cc1
InChIKey: UNRNQKVRXFVRTN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.35, ALogP 2.51, HBA 5, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): CCC(=O)NS(=O)(=O)c1cccnc1Nc1ccc(Cl)cc1
InChIKey: ZUKMTPQHCCRDHK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.8, ALogP 2.69, HBA 5, HBD 2, PSA 88.16, QED 0.87
Compound (SMILES): Cn1c(=O)cc(SCC(=O)NCCN2CCN(c3ccccc3F)CC2)c2cc(Cl)ccc21
InChIKey: VYACBCYKYVMPHW-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 489.02, ALogP 3.36, HBA 6, HBD 1, PSA 57.58, QED 0.52
Compound (SMILES): COCCCn1c(N)c(C(=O)OCCOC)c2nc3ccccc3nc21
InChIKey: HSUNZQQOJWFOPN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.4, ALogP 2.01, HBA 8, HBD 1, PSA 101.49, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)c2ccc(F)cc2)c1
InChIKey: GCTTWYAGMHOUCP-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 439.49, ALogP 3.11, HBA 4, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): Cc1ccc2nc3c(cc2c1)c(NS(=O)(=O)c1ccccc1)nn3CC(C)C
InChIKey: IHTRQWZHMGWLNJ-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 394.5, ALogP 4.35, HBA 5, HBD 1, PSA 76.88, QED 0.55
Compound (SMILES): O=C(Nc1ccccn1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: YHHXWSMFNRPAQD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.4, ALogP 1.35, HBA 5, HBD 1, PSA 88.6, QED 0.9
Compound (SMILES): O=C(COc1cccnc1[N+](=O)[O-])Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: KAADETHBDFFPFH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.86, ALogP 1.68, HBA 8, HBD 1, PSA 140.97, QED 0.49
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2SCC(=O)Nc2nccs2)cc1
InChIKey: XGZYNMMTQFMVKI-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 456.98, ALogP 5.59, HBA 6, HBD 2, PSA 79.9, QED 0.35
Compound (SMILES): O=C(CCC(=O)N(CC(=O)NC1CCCC1)Cc1cccs1)Nc1nccs1
InChIKey: KDLLMQZXSNFQDN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 420.56, ALogP 3.01, HBA 6, HBD 2, PSA 91.4, QED 0.65
Compound (SMILES): Cl.Fc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(C3CCCC3)CC2)cc1
InChIKey: LEYRMFSYZSPFLK-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 426.57, ALogP 3.57, HBA 7, HBD 0, PSA 50.08, QED 0.6
Compound (SMILES): O=C(CSc1ncccn1)NC(=O)NCc1ccccc1
InChIKey: QMVPZLKLFILDIX-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 302.36, ALogP 1.59, HBA 5, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccc3ccccc23)c1
InChIKey: HLVIPFHKUKRFRG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.59, ALogP 3.96, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): CCC(CCC(=O)Nc1cccc(C(=O)O)c1)C(=O)O
InChIKey: YTWWJFHXEWQKLX-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 279.29, ALogP 2.21, HBA 3, HBD 3, PSA 103.7, QED 0.71
Compound (SMILES): O=C1c2ccccc2C(=O)C1(CO)c1ccccc1
InChIKey: DHGLVPJIAJCZNX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.27, ALogP 2, HBA 3, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): Nc1nc(NCCCN2CCOCC2)nc(Nc2ccccc2F)c1[N+](=O)[O-]
InChIKey: UURXWXGXAWWKQC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 391.41, ALogP 1.98, HBA 9, HBD 3, PSA 131.47, QED 0.35
Compound (SMILES): Nc1ccccc1S(=O)(=O)NC1=NCCCCC1
InChIKey: RIXPSGUNFFYABL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.35, ALogP 1.52, HBA 4, HBD 2, PSA 84.55, QED 0.8
Compound (SMILES): CCCOc1cc(C)c(S(=O)(=O)NCCOC)cc1C
InChIKey: RKMGNWZKEAGNBY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.41, ALogP 2.02, HBA 4, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(c2ccc(-c3ccccc3)nn2)CC1
InChIKey: UYOJRXNPSQYXDQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 399.42, ALogP 4.65, HBA 4, HBD 1, PSA 49.25, QED 0.7
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CN(Cc3cccnc3)C(S)=NCc3ccco3)cc12
InChIKey: OWRMFJCCJYNZSO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.55, ALogP 5.03, HBA 5, HBD 2, PSA 74.75, QED 0.25
Compound (SMILES): CCC(Sc1nnc(-c2ccco2)n1C)C(=O)Nc1nnc(C)s1
InChIKey: RPKGATSDADDSDV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.46, ALogP 2.74, HBA 9, HBD 1, PSA 98.73, QED 0.67
Compound (SMILES): Cc1cccc(C)c1N=C(S)NN(Cc1ccccc1)c1ccccc1
InChIKey: YZWAFSUQWKGAKP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.51, ALogP 5.43, HBA 2, HBD 2, PSA 27.63, QED 0.27
Compound (SMILES): CCOCCCNS(=O)(=O)c1ccc(NC(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: MQPURQAEVBANLW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 483.62, ALogP 5.23, HBA 5, HBD 2, PSA 87.74, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)CSc1nc(N)cc(O)n1
InChIKey: HWVRJZTXJMJPNK-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 241.32, ALogP 1.47, HBA 6, HBD 2, PSA 89.1, QED 0.62
Compound (SMILES): Brc1ccc(-c2n(-c3ccccn3)c3ccccc3[n+]2-c2ccccn2)cc1.[I-]
InChIKey: XTXCCQKLVNEJCE-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 428.31, ALogP 5.13, HBA 3, HBD 0, PSA 34.59, QED 0.37
Compound (SMILES): CC1=[N+]([O-])C(C)(C)CC(C)(C)c2ccccc21
InChIKey: LNOLLIWZSUNSPN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 231.34, ALogP 3.47, HBA 1, HBD 0, PSA 26.07, QED 0.5
Compound (SMILES): COc1ccccc1OCC(=O)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(C)C
InChIKey: VKLGHQJGSGNWRU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.88, ALogP 4.21, HBA 6, HBD 0, PSA 77.69, QED 0.55
Compound (SMILES): CC1(C)CC(N2CCCC2)=CC(=[N+]2CCCC2)C1.[I-]
InChIKey: WSZGFEKXVFYPGZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 247.41, ALogP 3.03, HBA 1, HBD 0, PSA 6.25, QED 0.65
Compound (SMILES): CCOc1ccc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2c(C)nc(O)nc2O)cc1
InChIKey: AKYPROUHPWGACN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.52, ALogP 1.85, HBA 8, HBD 3, PSA 141.95, QED 0.55
Compound (SMILES): COC(=O)Cc1c(C)nc2nc(NCc3ccc(Cl)cc3)nn2c1O
InChIKey: NNECMNOPGSGBCF-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 361.79, ALogP 2.12, HBA 8, HBD 2, PSA 101.64, QED 0.67
Compound (SMILES): CCN(CC)CCCNC(=O)CC1Oc2ccc(C)cc2NC1=O
InChIKey: LYAYWBUMVXVDBT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.43, ALogP 1.93, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)Cc2c(C)noc2C)cc1
InChIKey: UONZMUUTEGIECF-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 392.5, ALogP 4.16, HBA 5, HBD 1, PSA 72.95, QED 0.72
Compound (SMILES): COc1cc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cn2)ccc1O
InChIKey: VGCYNDYUDJFFDK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 419.23, ALogP 3.05, HBA 6, HBD 2, PSA 99.96, QED 0.79
Compound (SMILES): COCC1CCCN(Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)C1
InChIKey: XTLLGDTWEXVZSJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 413.56, ALogP 5.22, HBA 5, HBD 0, PSA 30.29, QED 0.56
Compound (SMILES): CNc1cc(C)c(C#N)c2nc3ccccc3n12
InChIKey: JDTHCWACCHIXOP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 236.28, ALogP 2.71, HBA 4, HBD 1, PSA 53.12, QED 0.71
Compound (SMILES): O=C(CCn1cccn1)Nc1ccc2c(c1)OCO2
InChIKey: SBIPHOHXZFWVEK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 259.26, ALogP 1.64, HBA 5, HBD 1, PSA 65.38, QED 0.91
Compound (SMILES): Cc1cc[n+](C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)cc1C
InChIKey: NXANSMQWMSOKQV-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: PC3M Caspase 3/7 Activation. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.5, ALogP 3.66, HBA 5, HBD 0, PSA 86.26, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)NCc2cccnc2)cc1
InChIKey: ZUHNKORYUPHWSO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.42, ALogP 1.91, HBA 5, HBD 2, PSA 89.55, QED 0.75
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)cc1
InChIKey: UONQYYQATKBSIQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 406.46, ALogP 1.73, HBA 6, HBD 1, PSA 94.17, QED 0.75
Compound (SMILES): Cc1ccc(SCC(=O)NC(=O)NC(C)C)c(C)c1
InChIKey: XREXBFKFLNBYMV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 280.39, ALogP 2.63, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Cc1ccc(-n2nc(C(=O)c3ccccc3)n3c(=O)cc(-c4ccccc4)nc23)cc1
InChIKey: YSMQXNFZDZWGHO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.45, ALogP 4.09, HBA 6, HBD 0, PSA 69.26, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1c[nH]c2ccccc12
InChIKey: GUQZEFYHVYOJKH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 385.49, ALogP 3.3, HBA 3, HBD 2, PSA 82.27, QED 0.68
Compound (SMILES): Cc1ccccc1NC(=O)CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PZSOBENWFBYHBG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.46, ALogP 4.81, HBA 4, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): Nc1c(C(=O)c2ccccc2)sc2snc(SCC(=O)c3ccccc3)c12
InChIKey: IFOLULRURCZUSF-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 410.55, ALogP 5.15, HBA 7, HBD 1, PSA 73.05, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)OC2CCS(=O)(=O)c3sccc32)cc1
InChIKey: VLGOTRLFCVIVAE-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. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 322.41, ALogP 3.13, HBA 5, HBD 0, PSA 60.44, QED 0.8
Compound (SMILES): Brc1ccccc1-c1nnc(SCc2nc3ccccc3s2)o1
InChIKey: VPFJYRLULMPQOG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.31, ALogP 5.4, HBA 6, HBD 0, PSA 51.81, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCN(c2ccccc2)CC1)C(=O)OC(C)(C)C
InChIKey: DGOILUORFXUDNV-QFIPXVFZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 584.72, ALogP 3.51, HBA 8, HBD 3, PSA 145.96, QED 0.28
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(Cl)c1
InChIKey: HJAPVMMLKRVSJW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.97, ALogP 2.24, HBA 5, HBD 0, PSA 78, QED 0.68
Compound (SMILES): CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C2CCC2)CC1
InChIKey: NCHHLKIAKLCZOJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 335.88, ALogP 4.08, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cc1cc(N2CCN(c3ccccc3F)CC2)nc2cc(O)ccc12.Cl
InChIKey: MMWYJEWJOJNLPA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 337.4, ALogP 3.71, HBA 4, HBD 1, PSA 39.6, QED 0.77
Compound (SMILES): C=CCNC(=NC#N)SCC(=O)c1cccc(OC)c1
InChIKey: RBKXGBLBQLYFOL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.36, ALogP 2.22, HBA 5, HBD 1, PSA 74.48, QED 0.29
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc3C2)oc2ccccc12
InChIKey: BJHMONQJUFIRQO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 3.94, HBA 2, HBD 0, PSA 33.45, QED 0.68
Compound (SMILES): C=CCOn1c(=O)c(-c2cc3ccccc3o2)[n+]([O-])c2ccccc21
InChIKey: MDXYYGZGUFOCIB-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 69727 nM (pChEMBL 4.159999847412109)
Descriptors: MW 334.33, ALogP 2.66, HBA 5, HBD 0, PSA 71.31, QED 0.33
Compound (SMILES): Cc1ccc2nc(C)cc(Nc3ccc([N+](=O)[O-])cc3)c2c1
InChIKey: UJKFQZSNQANFHU-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 293.33, ALogP 4.5, HBA 4, HBD 1, PSA 68.06, QED 0.57
Compound (SMILES): COCCNC(=O)C(c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1
InChIKey: AAFRQIKTQYLVMC-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 522.59, ALogP 2.46, HBA 8, HBD 4, PSA 165.66, QED 0.23
Compound (SMILES): COc1ccccc1C(=O)OCc1nc(N)nc(Nc2ccccc2C)n1
InChIKey: BVHOOIYRJZUCGY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 365.39, ALogP 2.87, HBA 8, HBD 2, PSA 112.25, QED 0.64
Compound (SMILES): COc1ccc2oc(C[S+]([O-])c3ccccc3)c(C(=O)O)c2c1
InChIKey: XJQMCXGODQFRFN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.36, ALogP 3.45, HBA 4, HBD 1, PSA 82.73, QED 0.72
Compound (SMILES): CCC1Oc2ccc(Cl)cc2N(CC(=O)O)C1=O
InChIKey: YWJREARBMJRLFY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.68, ALogP 1.93, HBA 3, HBD 1, PSA 66.84, QED 0.91
Compound (SMILES): CCCN(C(=O)CSc1cc(-c2ccccc2)c2ccc(OC)cc2n1)C1CCS(=O)(=O)C1
InChIKey: IJFMSVGWGKOVOB-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 484.64, ALogP 4.43, HBA 6, HBD 0, PSA 76.57, QED 0.44
Compound (SMILES): Cc1sc2ncn(CC(=O)NCCCN3CC(C)CC(C)C3)c(=O)c2c1S(=O)(=O)N1CC(C)CC(C)C1
InChIKey: GDMKWXTWPZWAIF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 551.78, ALogP 2.92, HBA 8, HBD 1, PSA 104.61, QED 0.51
Compound (SMILES): CCCCCNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NCC4CCCO4)sc(=S)n3c2c1
InChIKey: SMIYUZPFDZKHFF-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 474.61, ALogP 3.4, HBA 7, HBD 3, PSA 104.7, QED 0.34
Compound (SMILES): COc1ccccc1C(=O)OCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: QGWDGSGABFAUQB-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 415.41, ALogP -0.58, HBA 10, HBD 1, PSA 126.45, QED 0.4
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccccc1OC(F)F
InChIKey: VTARJFYRXDMCGG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.4, ALogP 3.1, HBA 5, HBD 2, PSA 84.86, QED 0.72
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc(C)nc3sccc23)cc1OC
InChIKey: WSQZCESHXSQIQG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.53, ALogP 3.47, HBA 7, HBD 1, PSA 73.34, QED 0.46
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1F
InChIKey: AQFOLPFFJUJHET-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.26, ALogP 2.85, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CC(OC(=O)/C=C/c1ccco1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: GOVZUACETVXTDV-BQYQJAHWSA-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 330.3, ALogP 2.77, HBA 6, HBD 1, PSA 111.68, QED 0.38
Compound (SMILES): CCC1(OC(=O)c2ccccc2)CC(C)N(C)CC1C.Cl
InChIKey: GUORQSYJPPNIPE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.39, ALogP 3.35, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cc1cccc(NC(=S)N=Nc2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1
InChIKey: DATMZTVMENOFKP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 473.58, ALogP 3.69, HBA 7, HBD 2, PSA 108.52, QED 0.44
Compound (SMILES): O=C1OCCN1CCNCc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl
InChIKey: ONDWGEXWVVAGJA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.87, ALogP 3.87, HBA 5, HBD 1, PSA 59.39, QED 0.6
Compound (SMILES): Cc1nc(-c2ccncc2)nc(NCCNc2ncccc2C(F)(F)F)c1Cl
InChIKey: XTZLCCSHLFFLBZ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 408.82, ALogP 4.44, HBA 6, HBD 2, PSA 75.62, QED 0.59
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)C1(c2ccccc2)CCOCC1
InChIKey: ZSRGGXMQORJDHF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 326.35, ALogP 3.28, HBA 4, HBD 1, PSA 81.47, QED 0.69
Compound (SMILES): COc1ccc(CCNCC(=O)Nc2c(C)cc(C)cc2C)cc1OC.Cl
InChIKey: FFALMMDPHOKSRY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.47, ALogP 3.4, HBA 4, HBD 2, PSA 59.59, QED 0.71
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)N1CCN(c2ccccc2)CC1
InChIKey: KLBINZUGAKQOQP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.04, ALogP 3.68, HBA 5, HBD 1, PSA 78.95, QED 0.64