lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(N=Nc2n[nH]c(-c3ccccc3)n2)cc1
InChIKey: WJUBJZHMRWXSHL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.28, ALogP 3.59, HBA 5, HBD 2, PSA 86.52, QED 0.71
Compound (SMILES): C=CCc1ccc(OCC(O)CN2CCN(c3ccccc3OC)CC2)c(OC)c1.Cl
InChIKey: PSEFOLHQSCLKLO-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 412.53, ALogP 2.99, HBA 6, HBD 1, PSA 54.4, QED 0.61
Compound (SMILES): O=C(NCc1cccnc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: OFZSHMVRFDWCGP-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 338.39, ALogP 2.46, HBA 5, HBD 2, PSA 83.98, QED 0.72
Compound (SMILES): O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)Nc1ccc(F)cc1
InChIKey: OASPPMAWTNFERD-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 nM (pChEMBL 8.399999618530273)
Descriptors: MW 347.37, ALogP 2.31, HBA 5, HBD 2, PSA 83.96, QED 0.74
Compound (SMILES): O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccc(F)cc1)NC1CCCC1
InChIKey: PHYIVRPGWPDOPI-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 387.41, ALogP 2.24, HBA 4, HBD 2, PSA 91.65, QED 0.76
Compound (SMILES): COc1ccc(N2CCN(C(c3cc(OC)ccc3OC)c3nnnn3CC3CCCO3)CC2)cc1.Cl
InChIKey: NPVRQCLOISIMCW-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 494.6, ALogP 2.79, HBA 10, HBD 0, PSA 87, QED 0.45
Compound (SMILES): CSc1nc(NCc2ccco2)c2ccccc2n1
InChIKey: CIGMTZDJSAFWMN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.35, ALogP 3.56, HBA 5, HBD 1, PSA 50.95, QED 0.58
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O
InChIKey: ZFZSSNJEHXIXAP-TYPXCFOJSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 502.57, ALogP 3.56, HBA 4, HBD 3, PSA 122.81, QED 0.43
Compound (SMILES): COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(C)C3
InChIKey: CFKKKUALHNBZGS-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 431.54, ALogP 2.71, HBA 9, HBD 0, PSA 73.66, QED 0.35
Compound (SMILES): CC(C)CCOc1ccc(N)cc1
InChIKey: LXWFHMREWLOKLM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 179.26, ALogP 2.69, HBA 2, HBD 1, PSA 35.25, QED 0.72
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(C2CCCCC2)n1-c1ccccc1
InChIKey: RQEUPQIKUCZLRN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.55, ALogP 5.05, HBA 6, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): CCCCC(=O)Nc1nc2ccc3nc(C)sc3c2s1
InChIKey: SXXNXMRAFXOIPO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 305.43, ALogP 4.34, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccnc1
InChIKey: LDTUCIOTTPQKIW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 295.3, ALogP 1.71, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): CC(C)NC(=O)CSc1c2c(nc3ccccc13)CCCC2
InChIKey: XIYGDCMVWJXYKK-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 314.45, ALogP 3.73, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)NCCNC(=O)COC(=O)Cc2ccc(OC)cc2)cc1
InChIKey: BBIUOABQJBBIIE-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 472.49, ALogP 0.81, HBA 8, HBD 2, PSA 129.26, QED 0.32
Compound (SMILES): COc1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1
InChIKey: PGIZXWRGHKOGOA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 289.29, ALogP 0.34, HBA 6, HBD 1, PSA 82.33, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
InChIKey: DBSXHMSKBNARHR-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 266.64, ALogP 3.09, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1[N+](=O)[O-]
InChIKey: VCRFPPOEODAFOW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.44, ALogP 4.56, HBA 6, HBD 2, PSA 110.57, QED 0.44
Compound (SMILES): Cc1cccc(N=C(S)N(C)Cc2cn(C)c3ccccc23)c1
InChIKey: FAZQXBWAGRFSFP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.47, ALogP 4.54, HBA 2, HBD 1, PSA 20.53, QED 0.43
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nn1-c1cccc(Cl)c1
InChIKey: YIUISIOBTIMXEL-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 288.69, ALogP 3.48, HBA 4, HBD 1, PSA 68.26, QED 0.8
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccncc3)cc2)CC1
InChIKey: LZZFTATUJJQOIF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.45, ALogP 2.75, HBA 4, HBD 1, PSA 79.37, QED 0.91
Compound (SMILES): COc1ccc(C2CC(c3ccc(F)cc3)=NN2c2ccccc2)cc1OC
InChIKey: GEMARUXNGYWZLQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 376.43, ALogP 5.2, HBA 4, HBD 0, PSA 34.06, QED 0.61
Compound (SMILES): CC1CCCCN1C(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O
InChIKey: UBQCIXIHGHGDPE-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 492.57, ALogP 4.83, HBA 4, HBD 0, PSA 74.76, QED 0.52
Compound (SMILES): CC(C)Cc1nc2oc3c(N4CCN(C)CC4)ncnc3c2c2c1CCCC2
InChIKey: LJCWUELATGEQAX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 379.51, ALogP 3.6, HBA 6, HBD 0, PSA 58.29, QED 0.69
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)Nc1ccccc1
InChIKey: LXZXEBNDEQGEPY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 393.52, ALogP 4.58, HBA 6, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): O=C1c2ccccc2NC(c2ccc3c(c2)OCO3)N1O
InChIKey: LCMASBMIPGOXBS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 284.27, ALogP 2.37, HBA 5, HBD 2, PSA 71.03, QED 0.79
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccccc1C#N
InChIKey: RWALYQUGFMKEEP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.33, ALogP 2.37, HBA 4, HBD 1, PSA 79.19, QED 0.94
Compound (SMILES): CCN(C(S)=Nc1cccc(C)c1)c1ccccc1
InChIKey: UPYDDLPEYIETGF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 270.4, ALogP 4.44, HBA 1, HBD 1, PSA 15.6, QED 0.5
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: CGJKOWLPAZYPHW-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 323.39, ALogP 4.18, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)cc1
InChIKey: HQNWKVIKSIAXIJ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 379.37, ALogP 3.32, HBA 6, HBD 2, PSA 102.69, QED 0.72
Compound (SMILES): CN(C)CCNCCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: DWYYTQVKHJVDEB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.43, ALogP 3.27, HBA 3, HBD 1, PSA 24.5, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)NN=C(S)Nc2ccccc2)c(C)c1
InChIKey: YBYGSEYJJXBVHE-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.48, ALogP 3.45, HBA 3, HBD 4, PSA 82.59, QED 0.27
Compound (SMILES): COc1cccc(OCCNc2cc(N3CCOCC3)ccc2[N+](=O)[O-])c1
InChIKey: RSMIAYBJEBVZMI-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 373.41, ALogP 2.93, HBA 7, HBD 1, PSA 86.1, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: FKUMGPNVEMFJTC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 488.47, ALogP 3.79, HBA 7, HBD 1, PSA 95.86, QED 0.42
Compound (SMILES): O=C(C1CCCCC1)N1CCCn2c1nc1ccccc12
InChIKey: HVSHHAVGLSAXTH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 283.38, ALogP 3.35, HBA 3, HBD 0, PSA 38.13, QED 0.8
Compound (SMILES): COc1ccc(NC(S)=Nc2cccc3cnccc23)cc1
InChIKey: JFTQXSVFUSVMTD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.39, ALogP 4.27, HBA 3, HBD 2, PSA 46.51, QED 0.43
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1
InChIKey: ZNJPXMPDCCKPAW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.43, ALogP 5.91, HBA 4, HBD 1, PSA 64.36, QED 0.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21.O=CO
InChIKey: DOTHBEIKIACBPD-CCMKKZJMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 458.56, ALogP 0.83, HBA 6, HBD 3, PSA 116.84, QED 0.5
Compound (SMILES): Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1
InChIKey: UVZDOOKBSIJTAO-OQKWZONESA-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 546.59, ALogP 4.45, HBA 9, HBD 1, PSA 123.42, QED 0.25
Compound (SMILES): CCCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIKey: JOOPLGZJTPGQQR-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 420.99, ALogP 6.35, HBA 6, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): COC(=O)c1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1O
InChIKey: JMFLNNAYTMRAFM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.46, ALogP 3.27, HBA 6, HBD 2, PSA 88.52, QED 0.62
Compound (SMILES): CC(CNC(=O)c1ccc2c(c1)nc1n2CCOC1)c1ccccc1
InChIKey: CYIQLKNBMFUIDO-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 335.41, ALogP 3.1, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): CCc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1
InChIKey: PUIZWYGYQWGEIV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 457.5, ALogP 5.29, HBA 4, HBD 0, PSA 59.75, QED 0.39
Compound (SMILES): COc1cccc(CN2C(=O)C3(SCC(=O)N3c3cc(C)cc(C)c3)c3ccccc32)c1
InChIKey: ZWJXLRSMROYALF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.56, ALogP 4.79, HBA 4, HBD 0, PSA 49.85, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: YLSVASZUNJNVQZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.48, ALogP 4.02, HBA 5, HBD 1, PSA 84.42, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)CNC(=O)c2ccccc2Cl)n1
InChIKey: ATXFZMKXWXEKMF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.75, ALogP 2.41, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): CCOC(=O)c1c(NC(=O)COc2cccc3c2CCN(Cc2ccc(F)cc2)C3=O)sc2c1CCC2
InChIKey: ATJQNQLVXZRSRH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 522.6, ALogP 4.77, HBA 6, HBD 1, PSA 84.94, QED 0.43
Compound (SMILES): COc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1
InChIKey: KCAXKKFYABLRDV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 487.62, ALogP 3.88, HBA 6, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): C=CCn1c(SCC(=O)N2CCOCC2)nc(O)cc1=O
InChIKey: RRJRZNBMCNVTFL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.36, ALogP 0.09, HBA 7, HBD 1, PSA 84.66, QED 0.47
Compound (SMILES): N#C/C(=C\c1ccc(OCc2cccc(C(=O)O)c2)cc1)C(=O)NCc1ccco1
InChIKey: LQVPRWRQEABLGC-YBFXNURJSA-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 402.41, ALogP 3.78, HBA 5, HBD 2, PSA 112.56, QED 0.44
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: TWROOZVIBXTAEX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.37, ALogP 3.01, HBA 4, HBD 1, PSA 79.62, QED 0.71
Compound (SMILES): Cc1cc2c(c(=O)n1C)C(Cc1ccccc1)C(C#N)=C(N)O2
InChIKey: HIRSGRKIBRGGJX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.35, ALogP 2.11, HBA 5, HBD 1, PSA 81.04, QED 0.92
Compound (SMILES): CCOC(=O)Cc1csc(SCc2nc(O)c3c4c(sc3n2)CCC4)n1
InChIKey: DEVOXEAJVSWVED-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 407.54, ALogP 3.74, HBA 9, HBD 1, PSA 85.2, QED 0.49
Compound (SMILES): COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)c(CN4CCCCC4)c32)cc1.Cl
InChIKey: JEBJJTQGDRPFNX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.46, ALogP 4.55, HBA 6, HBD 1, PSA 80.77, QED 0.51
Compound (SMILES): O=C(O)C(Cc1c[nH]nn1)=NO
InChIKey: PMFKQZGFOMVNMB-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 170.13, ALogP -0.74, HBA 5, HBD 3, PSA 111.46, QED 0.31
Compound (SMILES): CC(=O)Nc1nnc(-c2c(-c3c(Cl)cccc3Cl)noc2C)o1
InChIKey: UYBXYWVIPZWHPK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.17, ALogP 3.97, HBA 6, HBD 1, PSA 94.05, QED 0.77
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)CC1
InChIKey: KBHBWVUEBAMZFE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 2.55, HBA 5, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccc3[nH]c(C)c(C)c3c1)CC2
InChIKey: VUEXLOUGBAEPOY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 364.45, ALogP 4, HBA 3, HBD 1, PSA 54.56, QED 0.76
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3ccc(C(C)C)cc3)c2N)c1
InChIKey: GXTAJAGTTVCVCL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.49, ALogP 2.89, HBA 8, HBD 3, PSA 133.39, QED 0.49
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCCn1ccnc1
InChIKey: MTYXGYZCWNNXTK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 474.57, ALogP 5.58, HBA 7, HBD 1, PSA 77.56, QED 0.31
Compound (SMILES): CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1nncs1
InChIKey: VCYURZOZHLRZIU-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 403.49, ALogP 2.06, HBA 9, HBD 2, PSA 114.69, QED 0.55
Compound (SMILES): COC(=O)CCC(C)C1CCC2C3C(O)C[C@@H]4CC(O)CC[C@@]4(C)C3CC(O)[C@]12C
InChIKey: DLYVTEULDNMQAR-LCIUIRBFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.61, ALogP 3.54, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): CC(=O)CC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: ORADJLLRPKIENX-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 280.63, ALogP 2.67, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): Cc1ccc(CCNC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1
InChIKey: BNEHJINPKPICDH-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 436.92, ALogP 2.5, HBA 5, HBD 2, PSA 101.57, QED 0.69
Compound (SMILES): Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)o1
InChIKey: UIICAWPUTNYKGD-MDWZMJQESA-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 = 43907 nM (pChEMBL 4.360000133514404)
Descriptors: MW 330.34, ALogP 2.56, HBA 4, HBD 1, PSA 62.55, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)C(=O)OC(C(=O)Nc1ccc(C(=O)O)cc1)C2
InChIKey: HZGDHNXNNRQPSZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 325.32, ALogP 2.41, HBA 4, HBD 2, PSA 92.7, QED 0.85
Compound (SMILES): Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)nc(-c3ccco3)nc2n(C)c1=O
InChIKey: WZXLTFXMRAZJEO-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 448.43, ALogP 3.6, HBA 8, HBD 0, PSA 82.92, QED 0.35
Compound (SMILES): COc1cccc(-c2ccc(-c3noc(-c4cccs4)n3)c(OC)n2)c1
InChIKey: BNTJQRSXUQISRJ-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 365.41, ALogP 4.54, HBA 7, HBD 0, PSA 70.27, QED 0.52
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCOC)cc1C
InChIKey: OHBWMWGCKZAOEC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.35, ALogP 1.32, HBA 4, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccccc23)n1
InChIKey: OSLLJZQZZPCQEN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 446683.6 nM (pChEMBL 3.3499999046325684)
Descriptors: MW 458.33, ALogP 5.73, HBA 6, HBD 1, PSA 85.09, QED 0.23
Compound (SMILES): NC(=O)C1CCN(C(=O)COc2ccc3ccccc3c2)CC1
InChIKey: CLEGHVZJUIGOCJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.37, ALogP 1.94, HBA 3, HBD 1, PSA 72.63, QED 0.94
Compound (SMILES): CCCc1nn(C)c2c1C(c1cccnc1)C(C#N)=C(N)O2
InChIKey: KKZQRBZELQKYJB-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 295.35, ALogP 1.99, HBA 6, HBD 1, PSA 89.75, QED 0.93
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])o1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1
InChIKey: GMQBNYKIKWTLJQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 388.77, ALogP 3.7, HBA 7, HBD 0, PSA 115.51, QED 0.47
Compound (SMILES): CN(C)c1oc(-c2ccc(COc3ccccc3)o2)nc1C#N
InChIKey: DJETYDBKVOOSNO-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 309.32, ALogP 3.45, HBA 6, HBD 0, PSA 75.43, QED 0.72
Compound (SMILES): CCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: MJXYIGHSPALQEV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 398.46, ALogP 1.35, HBA 5, HBD 2, PSA 94.89, QED 0.72
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)C2CC2C)cc1OC
InChIKey: WXHPCWJKGYUVGK-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54690 nM (pChEMBL 4.26200008392334)
Descriptors: MW 321.37, ALogP 1.56, HBA 5, HBD 1, PSA 73.86, QED 0.74
Compound (SMILES): Cc1ccc(C2(c3noc(CN(C)Cc4cccnc4)n3)CCCC2)cc1
InChIKey: PNNVLCCXSWLXKY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.48, ALogP 4.27, HBA 5, HBD 0, PSA 55.05, QED 0.66
Compound (SMILES): O=C(CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccccn2)CC1
InChIKey: WSASHBMYUZKXLL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.5, ALogP 1.92, HBA 8, HBD 1, PSA 92.69, QED 0.62
Compound (SMILES): Cc1ccc(O)c(C2=Nc3ccccc3N=C(c3ccc([N+](=O)[O-])cc3)C2)c1
InChIKey: JXUNAVXZWSLLPW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.4, ALogP 5.25, HBA 5, HBD 1, PSA 88.09, QED 0.5
Compound (SMILES): Oc1ccc(Oc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1
InChIKey: RQMBVQYGPRMKDV-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 = 36990 nM (pChEMBL 4.429999828338623)
Descriptors: MW 374.24, ALogP 5.17, HBA 4, HBD 1, PSA 55.24, QED 0.63
Compound (SMILES): CC1CN(C(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)CC(C)O1
InChIKey: OBNRQIQGIHDAKK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 345.7, ALogP 2.95, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): O=C(N[C@@H]1CCC(=O)N(CC[C@H](Sc2ccccc2)c2ccccc2)CC1)OCc1ccccc1
InChIKey: GQNNAUSLPBVPRI-VPUSJEBWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.65, ALogP 6.22, HBA 4, HBD 1, PSA 58.64, QED 0.36
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIKey: VEJLQLKDIGYWLD-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 391.45, ALogP 1.72, HBA 5, HBD 1, PSA 96.02, QED 0.73
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccncc2)N2CCOCC2)cc1
InChIKey: GEJSLLHIDFPQQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 336.4, ALogP 1.54, HBA 7, HBD 0, PSA 68.96, QED 0.7
Compound (SMILES): CN(C)c1cc(NC(=O)CN2CCCC2)c2ccccc2n1.O=C(O)C(=O)O
InChIKey: JFJUTOXWZPTQDS-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 298.39, ALogP 2.34, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(Br)cc2C)cc1
InChIKey: OAAABVNILXJVEE-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 334.21, ALogP 4.08, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CC(C)=NOc1nc(N(C)C)nc(N(C)C)n1
InChIKey: RSKJSHVCRDGFRT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 238.29, ALogP 0.78, HBA 7, HBD 0, PSA 66.74, QED 0.57
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1sc2nc(C)cc(C)c2c1-n1cccc1
InChIKey: WGHBSYRKPQYQJH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 424.61, ALogP 5.09, HBA 5, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): COC(=O)c1cc(CNC(=O)c2cccc(Cl)c2Cl)ccc1OC
InChIKey: KZIYJPOUTOSWMJ-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 368.22, ALogP 3.72, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): COc1ccc(CCNC2=NCCS2)cc1
InChIKey: WOBMKEGHBJRELE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 236.34, ALogP 1.93, HBA 4, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): CCOc1ccc(CCNC(c2nnc(-c3ccccc3)o2)c2ccccc2Cl)cc1OCC
InChIKey: HLJZYZYTQWKVFU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 477.99, ALogP 6.11, HBA 6, HBD 1, PSA 69.41, QED 0.28
Compound (SMILES): CCn1cc(-c2cc(C(=O)O)on2)c(C)n1
InChIKey: NSPMVACWQJCBIU-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 = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 221.22, ALogP 1.56, HBA 5, HBD 1, PSA 81.15, QED 0.85
Compound (SMILES): CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12
InChIKey: QHCXVSALLYBLFZ-CBPXPLCBSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 414.51, ALogP 3.81, HBA 4, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): COc1ccc(CCNC(=O)c2noc(C)c2[N+](=O)[O-])cc1OC
InChIKey: VUSPANBJKIBNIV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.32, ALogP 1.88, HBA 7, HBD 1, PSA 116.73, QED 0.61