lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O[C@@H](C)C#C[Si](C)(C)c1ccccc1
InChIKey: PMHVERKLCVITBM-LBPRGKRZSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 246.38
Compound (SMILES): CCOC(=O)c1cnc2cc(-c3ccc(C)cc3)nn2c1-c1ccccc1
InChIKey: PAJMQNXHACIZEF-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 357.41, ALogP 4.55, HBA 5, HBD 0, PSA 56.49, QED 0.5
Compound (SMILES): Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1
InChIKey: NNYKASCGRBDZRI-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 271.34, ALogP 2.73, HBA 3, HBD 1, PSA 32.5, QED 0.85
Compound (SMILES): O=c1cc2nc(-c3ccccc3)nc(SCCOc3ccc(Cl)cc3)n2[nH]1
InChIKey: QSEXXXDYEQGSON-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 398.88, ALogP 3.91, HBA 6, HBD 1, PSA 72.28, QED 0.39
Compound (SMILES): CCOCC(=O)Nc1nc2ccccc2s1
InChIKey: STHIFAQXTIMLIN-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 236.3, ALogP 2.27, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): CCOc1ccc(NC(=O)Cn2nnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1
InChIKey: VJMBFWUFOJBDGZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.39, ALogP 2.15, HBA 8, HBD 1, PSA 103.93, QED 0.52
Compound (SMILES): CCN1CCN(CC(=O)c2c(C)n(C)c3ccc(OC)cc23)CC1
InChIKey: ODFAKSQXXGFZLG-UHFFFAOYSA-N
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.44, ALogP 2.32, HBA 5, HBD 0, PSA 37.71, QED 0.79
Compound (SMILES): COc1cccc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)n(C)c2=O)c1
InChIKey: BXVGQGRXDBIZNE-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 = 100 nM (pChEMBL 7)
Descriptors: MW 366.38, ALogP 1.5, HBA 7, HBD 1, PSA 95.22, QED 0.75
Compound (SMILES): Cn1nnnc1Sc1nc(-c2cccnc2)nc2ccccc12
InChIKey: OMXXYEQECXMFOP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.37, ALogP 2.37, HBA 8, HBD 0, PSA 82.27, QED 0.54
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(CC(=O)Nc2cc(F)ccc2F)cs1
InChIKey: BBWNQXRRLAABMB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 418.43, ALogP 4.26, HBA 5, HBD 3, PSA 92.35, QED 0.56
Compound (SMILES): COc1cc(NC(=O)C2CSC3(C)CCC(=O)N23)c(OC)cc1Cl
InChIKey: GZJVLUJYWOGZMD-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 370.86, ALogP 2.75, HBA 5, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): CCCOc1ccc(Nc2nc(SC)ncc2C(=O)OCC)cc1
InChIKey: LMSPRGFBAVDMBO-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 347.44, ALogP 3.91, HBA 7, HBD 1, PSA 73.34, QED 0.44
Compound (SMILES): [Cl-].c1ccc(-[n+]2nc(Nc3cccc4ccccc34)sc2-c2c3ccccc3cc3ccccc23)cc1
InChIKey: OMRISTKVDNPLGL-UHFFFAOYSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.62, ALogP 8.29, HBA 3, HBD 1, PSA 28.8, QED 0.2
Compound (SMILES): C[C@H](N)CCCP(=O)(O)O
InChIKey: RCUUZWBKMBNAIA-YFKPBYRVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 167.15, ALogP 0.29, HBA 2, HBD 3, PSA 83.55, QED 0.53
Compound (SMILES): Cc1cc(C)cc(NC(=S)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: OCCCSBAZPGTJOI-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 339.51, ALogP 3.82, HBA 2, HBD 1, PSA 18.51, QED 0.86
Compound (SMILES): O=C(Cc1ccccc1)c1nc2ccccc2s1
InChIKey: FEGRXWKXYVKSOA-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 253.33, ALogP 3.72, HBA 3, HBD 0, PSA 29.96, QED 0.67
Compound (SMILES): Cc1nc2c(C)cccc2c(SC(=N)N)c1CC=C(Cl)Cl.Cl
InChIKey: WLCHBDGMIDZFJI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 340.28, ALogP 4.7, HBA 3, HBD 2, PSA 62.76, QED 0.48
Compound (SMILES): COc1ccc(OC)c(-c2[nH]c(C(=O)NC3CCN(Cc4ccccc4)CC3)cc3c4ccccc4nc2-3)c1
InChIKey: DSSCFCVACIIGBB-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 520.63, ALogP 5.75, HBA 5, HBD 2, PSA 79.48, QED 0.29
Compound (SMILES): CCCN(CCC)C(=O)Cn1c(=O)n(-c2ccc(CC)cc2)c(=O)c2ccc(C(=O)NCCc3ccccc3)cc21
InChIKey: AZTYZVOLBHPWRL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 554.69, ALogP 4.34, HBA 6, HBD 1, PSA 93.41, QED 0.28
Compound (SMILES): Cn1nccc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: HWUMTZXDNKJWRS-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  93380 nM (pChEMBL 4.03000020980835)
Descriptors: MW 250.69, ALogP 2.72, HBA 3, HBD 2, PSA 58.95, QED 0.86
Compound (SMILES): COCC(=O)OCC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIKey: BJUDBUKNEOEQQC-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 296.28, ALogP 1.34, HBA 6, HBD 1, PSA 107.77, QED 0.48
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)Nc1ccccc1F
InChIKey: FXKFQXYNGVHMCV-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 301.35, ALogP 3.43, HBA 3, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): CC(C)C(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1
InChIKey: CFNUTLPYYGUBGM-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 420.52, ALogP 2.97, HBA 8, HBD 0, PSA 68.54, QED 0.61
Compound (SMILES): CCOC(=O)c1cnn(C(=O)c2ccccc2)c1N
InChIKey: ZAQAZPZIVUVMRV-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 259.27, ALogP 1.33, HBA 6, HBD 1, PSA 87.21, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: WHAOHWBKZXUXPF-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 347.4, ALogP 1.58, HBA 4, HBD 3, PSA 104.37, QED 0.71
Compound (SMILES): CCOc1cccc(C(=O)Nc2cnn(Cc3ccccc3)c2)c1
InChIKey: VLNVQTMRPSWICN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.38, ALogP 3.58, HBA 4, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): COc1ccc(C(=O)O/N=C(\N)c2ccccc2)cc1
InChIKey: BVOZEUPHOVPVDL-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 270.29, ALogP 2.17, HBA 4, HBD 1, PSA 73.91, QED 0.4
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1C1CC1
InChIKey: XNXFQSNXIBIXNP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 93120 nM (pChEMBL 4.031000137329102)
Descriptors: MW 336.85, ALogP 3.56, HBA 5, HBD 1, PSA 59.81, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1
InChIKey: GWRLFBNUEZVTFO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.42, ALogP 2.04, HBA 4, HBD 0, PSA 70.83, QED 0.85
Compound (SMILES): c1ccc(SC(Sc2ccccc2)c2ccc3c(c2)OCO3)cc1
InChIKey: CTZRGBQIQAQJIM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.48, ALogP 6, HBA 4, HBD 0, PSA 18.46, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1CC(=O)n2c(nc3ccccc32)N1
InChIKey: MSQCLGRTDACFGF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 340.77, ALogP 3.15, HBA 5, HBD 2, PSA 76.02, QED 0.75
Compound (SMILES): Cc1cc(/C=C2/C(=O)N(C)C(=S)N2C)c(C)n1C1CC1
InChIKey: JXIHJHXQVDFVFD-JYRVWZFOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.4, ALogP 2.47, HBA 3, HBD 0, PSA 28.48, QED 0.62
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1nc2ncccn2n1
InChIKey: NGGJFOXGQDZMMN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.39, ALogP 2.07, HBA 5, HBD 1, PSA 72.18, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)c2cc3c(s2)CCC3)cc1S(=O)(=O)N1CCOCC1
InChIKey: HMROJGVTVIAIQZ-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 406.53, ALogP 2.82, HBA 5, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(C1CCN(c2nnc(N3CCCC3=O)s2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: UNWOEIUOVKFJJB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 508.57, ALogP 3.25, HBA 7, HBD 0, PSA 72.88, QED 0.63
Compound (SMILES): O=C(CSC1=NNC(c2ccccn2)S1)Nc1cccc(Cl)c1
InChIKey: UTCYFHPJTTXHSE-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 364.88, ALogP 3.71, HBA 6, HBD 2, PSA 66.38, QED 0.87
Compound (SMILES): C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccco1
InChIKey: MOIBKAJHAYFOCT-SLEBQGDGSA-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 485.54, ALogP 5.67, HBA 8, HBD 1, PSA 99.08, QED 0.24
Compound (SMILES): COC(=O)c1cc(C(=O)NCCCN2CCOCC2)cc([N+](=O)[O-])c1.Cl
InChIKey: WMTQICAWAUGMDP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 351.36, ALogP 0.83, HBA 7, HBD 1, PSA 111.01, QED 0.34
Compound (SMILES): Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)oc2c1
InChIKey: YWYSPZSDAOTZKM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 426.49, ALogP 3.53, HBA 5, HBD 1, PSA 96.69, QED 0.69
Compound (SMILES): Cc1c(C(=O)N2CCCCCC2)nnn1-c1nonc1N
InChIKey: ROJNXRWXKXAUPJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.32, ALogP 0.56, HBA 8, HBD 1, PSA 115.96, QED 0.86
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(C2CC(=O)N(Cc3cccs3)C2=O)CC1
InChIKey: ASOIDEQDJQHLPF-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 404.54, ALogP 1.18, HBA 6, HBD 1, PSA 86.95, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c(OC)c1
InChIKey: YARTYELFOAVZLV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.48, ALogP 3.68, HBA 5, HBD 1, PSA 84.94, QED 0.57
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O
InChIKey: NKHIWVUYISNLMM-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 348.42, ALogP 2.73, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): COc1cc(OC)c(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc1Cl
InChIKey: TUDHNRJPMSNBJI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 444.88, ALogP 2.21, HBA 7, HBD 2, PSA 111.55, QED 0.55
Compound (SMILES): Cc1cc(C)c2c(NC(=O)c3ccccc3Cl)c(C(=O)NCc3ccc(Cl)cc3)sc2n1
InChIKey: KPLGXQHDRPSAES-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484.41, ALogP 6.4, HBA 4, HBD 2, PSA 71.09, QED 0.34
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccc(Cl)cc2)[n+]([O-])c1NCc1cccnc1
InChIKey: LZMDSTSOPZETGJ-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 346.73, ALogP 2.07, HBA 7, HBD 1, PSA 112.82, QED 0.33
Compound (SMILES): CC(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1
InChIKey: LJSPHBHNWSYLSY-OUKQBFOZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64584 nM (pChEMBL 4.190000057220459)
Descriptors: MW 402.47, ALogP 2, HBA 5, HBD 2, PSA 101.57, QED 0.62
Compound (SMILES): O=C(O)COc1ccc(=O)n(-c2ccccc2)n1
InChIKey: ZNRKJWOXAUUSNS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 246.22, ALogP 0.7, HBA 5, HBD 1, PSA 81.42, QED 0.86
Compound (SMILES): CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1cccc(O)c1
InChIKey: BDDNYDPRCCDQQJ-PBHICJAKSA-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 310.31, ALogP 1.88, HBA 4, HBD 2, PSA 82.17, QED 0.79
Compound (SMILES): Cc1cccc(C)c1OCc1cc(C(=O)N2CCN(c3ccccn3)CC2)no1
InChIKey: DMFDUZDFZOEYNM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.46, ALogP 3.23, HBA 6, HBD 0, PSA 71.7, QED 0.66
Compound (SMILES): CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCCCC2C)c1O
InChIKey: AXUDSCZCBZMENI-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 431.54, ALogP 4.99, HBA 6, HBD 1, PSA 71.5, QED 0.49
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCC(=O)c3ccc(C)cc3)nn2C1c1ccc(F)cc1
InChIKey: VSBZNHADFKBURT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 543.62, ALogP 5.64, HBA 8, HBD 2, PSA 98.14, QED 0.22
Compound (SMILES): O=C(CSc1nc2ccccc2n1Cc1cccc(C(F)(F)F)c1)NCc1ccccc1
InChIKey: PODYPTJZTUOVMG-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 455.51, ALogP 5.51, HBA 4, HBD 1, PSA 46.92, QED 0.37
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)CC2)c1C
InChIKey: VWDXGXUCNNHXQZ-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 461.52, ALogP 4.91, HBA 5, HBD 0, PSA 53.74, QED 0.43
Compound (SMILES): COc1ccc(-n2nc3c(N4CCC(C(=O)NCc5cccc(F)c5)CC4)nnc(C)c3c2C)cc1
InChIKey: OYZGFELHFZAUMO-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 488.57, ALogP 4.11, HBA 7, HBD 1, PSA 85.17, QED 0.44
Compound (SMILES): ON=C(Nc1ccccc1Cl)c1ccccc1Cl
InChIKey: OERHYLCKDCINNT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.14, ALogP 4.24, HBA 2, HBD 2, PSA 44.62, QED 0.37
Compound (SMILES): O=c1c2ccccc2ncn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: YBWPTOOFOSPZLI-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 312.24, ALogP 2.2, HBA 7, HBD 0, PSA 121.17, QED 0.54
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3c(O)c(O)c(-c4ccc(C)cc4)nc3c2)cc1
InChIKey: SKXWAJCAKXURHC-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 398.46, ALogP 4.86, HBA 4, HBD 3, PSA 82.45, QED 0.46
Compound (SMILES): COc1ccc2nc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(C)cc3)sc2c1
InChIKey: SYJRNPNZKCSVKM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.54, ALogP 3.41, HBA 6, HBD 1, PSA 88.6, QED 0.67
Compound (SMILES): CCc1ccc2[nH]c(O)c(N=Nc3nc(-c4ccccc4)cs3)c2c1
InChIKey: LSWUQVQKEXUPFR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 348.43, ALogP 5.97, HBA 5, HBD 2, PSA 73.63, QED 0.45
Compound (SMILES): CCC(CC)C(=O)c1c[nH]c(C(=O)NCCCn2ccnc2)c1
InChIKey: TUDXETPSLGROJO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.41, ALogP 2.65, HBA 4, HBD 2, PSA 79.78, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)NC(=O)c1cccnc1N2
InChIKey: OIUJVUKXAYFBLI-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 225.25, ALogP 2.7, HBA 3, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): Cc1cccc(Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)c1
InChIKey: WZSYAWORXMMYBW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.39, ALogP 3.16, HBA 5, HBD 0, PSA 57.14, QED 0.57
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCNC(=O)c3ccco3)ccc2OC)cc1
InChIKey: ZCRTZOVZGCINBY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.51, ALogP 2.86, HBA 7, HBD 3, PSA 135.97, QED 0.41
Compound (SMILES): COc1ccccc1Nc1nnc(SCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)s1
InChIKey: KVMLTMDGWJIVOD-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 487.56, ALogP 4.66, HBA 12, HBD 1, PSA 113.65, QED 0.32
Compound (SMILES): CCOc1cccc(CNC(=O)c2ccc(N3CCCC3)c(NC(=O)Nc3ccccc3CC)c2)c1
InChIKey: SCYJBBPRELMYJV-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 486.62, ALogP 5.82, HBA 4, HBD 3, PSA 82.7, QED 0.36
Compound (SMILES): Cc1nc(CCNC(=O)CC2C(=O)NCCN2Cc2ccccc2)nc2c1CCC2
InChIKey: NPFMFXYIOUJHIU-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 407.52, ALogP 1.32, HBA 5, HBD 2, PSA 87.22, QED 0.72
Compound (SMILES): CC(CCc1ccccc1)NC(=O)CN1CCN(c2ccc(O)cc2)CC1
InChIKey: ATEJGFGNAZEPEK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.49, ALogP 2.65, HBA 4, HBD 2, PSA 55.81, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C)cn2)cc1
InChIKey: GDIBCAWNENODRG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 333.41, ALogP 1.96, HBA 4, HBD 1, PSA 79.37, QED 0.91
Compound (SMILES): O=C(NCC1CCCO1)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1
InChIKey: CPMUAWDJQQAPHB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.46, ALogP 2.96, HBA 5, HBD 2, PSA 76.12, QED 0.68
Compound (SMILES): Fc1ccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2-c2ccncc2)cc1
InChIKey: HTJYHALJFVSQTD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 436.5, ALogP 4.87, HBA 9, HBD 0, PSA 82.52, QED 0.35
Compound (SMILES): COc1cccc(C(=O)NCc2ccc3c(c2)cc(C)n3C)c1
InChIKey: LUJRGHLPIGTTJP-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 308.38, ALogP 3.43, HBA 3, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): N#Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1
InChIKey: FNDKZAFZEOXKPT-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.38, ALogP 1.74, HBA 5, HBD 2, PSA 108.29, QED 0.76
Compound (SMILES): CCc1ccc2nc(O)c(CN(CCN3CCCC3)C(=O)NC3CCCCC3)cc2c1
InChIKey: DHRAYIXXPBNDHS-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 424.59, ALogP 4.44, HBA 4, HBD 2, PSA 68.7, QED 0.69
Compound (SMILES): O=c1c2ccccc2c(=O)n(Cc2ccccc2)n1Cc1ccccc1
InChIKey: MYMBBQVSFMHQEN-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 342.4, ALogP 3.26, HBA 4, HBD 0, PSA 44, QED 0.57
Compound (SMILES): CN(C)c1ccc(-c2nnn(CC(=O)Nc3ccccc3N3CCOCC3)n2)cc1
InChIKey: SASDCBJYMSBVNQ-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 407.48, ALogP 1.88, HBA 8, HBD 1, PSA 88.41, QED 0.67
Compound (SMILES): O=C(OCn1nnc2ccccc2c1=O)c1ccc2ncsc2c1
InChIKey: QLRVSADJZREDAU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 338.35, ALogP 2.22, HBA 8, HBD 0, PSA 86.97, QED 0.53
Compound (SMILES): COc1cc(CN(C)CC2CCCN(CCc3cccc(C(F)(F)F)c3)C2)ccc1O
InChIKey: NLCXYBYOMZRXHQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.52, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.64
Compound (SMILES): O=C(N1CCOCC1)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: QIXVBCQNTCFHEA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.79, ALogP 3.01, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(Cc3csc(C)n3)o2)cc1
InChIKey: PSVPQDQCYOGQNA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.46, ALogP 3.46, HBA 7, HBD 1, PSA 80.91, QED 0.68
Compound (SMILES): S=C(Cc1cccnc1)N1CCOCC1
InChIKey: GTBVCLWBSABWPA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 222.31, ALogP 1.28, HBA 3, HBD 0, PSA 25.36, QED 0.7
Compound (SMILES): Cc1csc(NC(=O)CSc2nc3ccccc3s2)n1
InChIKey: USIHTTXTBGZRGF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.45, ALogP 3.79, HBA 6, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(C(C)C)s1
InChIKey: AMSYFDFBIFZQBP-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 362.84, ALogP 4.53, HBA 6, HBD 1, PSA 80.91, QED 0.74
Compound (SMILES): CCc1c(C)nc(N)n2c(SCC(=O)N3CCCc4ccccc43)nnc12
InChIKey: SGQASDQAXZPMHI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.49, ALogP 2.65, HBA 7, HBD 1, PSA 89.41, QED 0.7
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)N(CCc2ccccc2)Cc2ccccc2)c1C
InChIKey: NFLUPSNKAPBGCJ-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 374.48, ALogP 4.72, HBA 2, HBD 1, PSA 53.17, QED 0.61
Compound (SMILES): Cc1cc(C(=O)NCCc2ccc(Cl)cc2)c2c(C)nn(-c3cccc(F)c3)c2n1
InChIKey: PBEYBPORMVDPMS-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 422.89, ALogP 4.8, HBA 4, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): Clc1ccc2nncn2n1
InChIKey: OUNXXBYNOUBNPF-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 154.56, ALogP 0.78, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccncc2)cc1
InChIKey: KDKLSPOKZBAWBV-YFHOEESVSA-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 303.34, ALogP 1.54, HBA 5, HBD 2, PSA 102.15, QED 0.64
Compound (SMILES): COc1ccc(CCNc2ncnc3sc(C)cc23)cc1OC.Cl
InChIKey: PYRMFONFWQTEGD-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 329.43, ALogP 3.67, HBA 6, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): COc1cccc(C2SCC(=O)N2c2ccc(Cl)cc2)c1OC
InChIKey: USKBADUQYSXSCK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.84, ALogP 4.14, HBA 4, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): COCC(C)OC(=O)c1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12
InChIKey: OPSWFIMEUZGJNO-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 427.51, ALogP 2.08, HBA 9, HBD 1, PSA 104.73, QED 0.55
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2ccsc2[N+](=O)[O-])cc1
InChIKey: LOQLRFNYEDDFPA-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 336.39, ALogP 3.59, HBA 6, HBD 1, PSA 89.31, QED 0.38
Compound (SMILES): Cc1ccc2cc(CN(Cc3ccco3)C(=O)NCc3ccccc3)c(O)nc2c1C
InChIKey: HDMHXBLOPCWJEV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.49, ALogP 5.06, HBA 4, HBD 2, PSA 78.6, QED 0.46