lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIKey: JLNOIPRTFVXSKF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.55, ALogP 4.47, HBA 5, HBD 1, PSA 79.37, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIKey: PZPBCMSMHYHUAT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.3, ALogP 2.68, HBA 5, HBD 1, PSA 66.02, QED 0.94
Compound (SMILES): Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: XEBHSVHYYYFZLH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.47, ALogP 1.93, HBA 6, HBD 0, PSA 81.5, QED 0.67
Compound (SMILES): Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)oc2c1
InChIKey: VYFIHDSVKOYDJP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.53, ALogP 4.17, HBA 5, HBD 1, PSA 96.69, QED 0.46
Compound (SMILES): COc1ccc(N=C2C(=O)Nc3c(C)cccc32)cc1
InChIKey: QWWWIQUREAOGFP-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 266.3, ALogP 3.08, HBA 3, HBD 1, PSA 50.69, QED 0.91
Compound (SMILES): CCn1nc(C(=O)OCC(=O)N2c3ccccc3CC2C)c2ccccc2c1=O
InChIKey: GFEMVAASJDTZLM-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 29155.57 nM (pChEMBL 4.539999961853027)
Descriptors: MW 391.43, ALogP 2.55, HBA 6, HBD 0, PSA 81.5, QED 0.64
Compound (SMILES): CCCN=C(S)Nc1cccc(Cl)c1C
InChIKey: GNQLYHGCUJSUAU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 242.78, ALogP 3.76, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): COc1ccc(CN2C(=O)CN(C3CCCCCC3)C(=O)C2c2ccc(OC)c(OC)c2)cc1
InChIKey: RXBJKXXNYLXIGA-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 466.58, ALogP 4.35, HBA 5, HBD 0, PSA 68.31, QED 0.57
Compound (SMILES): CC(=O)Nc1c2c(nn1-c1ccc(C)cc1)CS(=O)(=O)C2
InChIKey: BJQVKDLQZNDEDN-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 305.36, ALogP 1.57, HBA 5, HBD 1, PSA 81.06, QED 0.91
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)NCC(c2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: MYJSUQGTMKOEGC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 474.51, ALogP 2.42, HBA 6, HBD 2, PSA 114.71, QED 0.36
Compound (SMILES): O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccccc1O
InChIKey: RQEWMXYMYOWHQB-OXTPFRESSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.43, ALogP 3.09, HBA 6, HBD 2, PSA 82.78, QED 0.63
Compound (SMILES): Cc1ccc(CN2C(=O)CC(c3ccc(Cl)cc3)c3c(C)nn(-c4nc(C)cc(C)n4)c32)cc1
InChIKey: BUECHXGNPCCRCF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.99, ALogP 5.62, HBA 5, HBD 0, PSA 63.91, QED 0.39
Compound (SMILES): Cc1cc(N2CCN(c3ccccc3F)CC2)n2cnnc2n1
InChIKey: RCSUTAOLFYVOEE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.35, ALogP 1.9, HBA 6, HBD 0, PSA 49.56, QED 0.72
Compound (SMILES): CON(C)C(=O)Nc1ccc(Cl)cc1
InChIKey: LKJPSUCKSLORMF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 214.65, ALogP 2.37, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CC(C)(C)Cc1nnc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: PUTXXNLFZLRIFV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 334.4, ALogP 3.22, HBA 6, HBD 1, PSA 98.02, QED 0.67
Compound (SMILES): CC1CCCCC1NC(=O)/C(C#N)=C/c1ccc(F)c(F)c1
InChIKey: TWGXDQAGKIRLOW-MDWZMJQESA-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 304.34, ALogP 3.57, HBA 2, HBD 1, PSA 52.89, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc2ccccc2c2nc(CCn3cncc3C)nn12
InChIKey: QYYUNZHXLZYYFZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 457.56, ALogP 4.06, HBA 8, HBD 1, PSA 90, QED 0.29
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3c4ccccc4NC(=O)C3(C)C)CC2)c1C
InChIKey: YSJUTYCHYZQVRE-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 541.67, ALogP 3.63, HBA 6, HBD 1, PSA 113.09, QED 0.58
Compound (SMILES): CC1OC23CCCCC2C(C#N)(C(=N)O3)C1(C#N)C#N
InChIKey: RASWCAKLSZMKOI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 270.29, ALogP 1.84, HBA 6, HBD 1, PSA 113.68, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1
InChIKey: ZLDRQBNNQMVUOB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.57, ALogP 3.56, HBA 7, HBD 1, PSA 105.4, QED 0.54
Compound (SMILES): COc1ccc(C(=O)/C=C(/C)N(C)C)cc1
InChIKey: DJUXTNBTJAWVTB-KTKRTIGZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 219.28, ALogP 2.34, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2Cl)=C(C#N)C1c1ccco1
InChIKey: RVNXHIJHKQRNBI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 447.34, ALogP 5.49, HBA 6, HBD 1, PSA 83.1, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1sc(C)nc1-c1ccc(F)cc1
InChIKey: YAJBQYOZKKSPBT-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 503.62, ALogP 4.62, HBA 6, HBD 1, PSA 88.6, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)NC(=O)C(CC(=O)Nc1ccccc1Cl)O2
InChIKey: JCAMPBSLSJNAOV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 330.77, ALogP 3.38, HBA 3, HBD 2, PSA 67.43, QED 0.91
Compound (SMILES): C#CC(C)(C)NC(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1
InChIKey: ABUDESSBXDOPSG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.41, ALogP 3.95, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): CCCC(=O)Nc1cccc(-c2cn3cccnc3n2)c1
InChIKey: GEEIFINEQJYBRH-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 280.33, ALogP 3.13, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)NCc1ccccn1
InChIKey: VXHKKSYXIBNAMS-NSHDSACASA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 297.38, ALogP 1.18, HBA 5, HBD 2, PSA 80.32, QED 0.74
Compound (SMILES): CN1CC(=O)N=C1NC(=O)Nc1ccc2c(c1)N(C)C(=O)CS2
InChIKey: PVYHEHSLXRWOJB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.37, ALogP 0.7, HBA 5, HBD 2, PSA 94.11, QED 0.79
Compound (SMILES): CC1=Nc2ccccc2N=C(NC(=O)c2ccccc2)C1c1ccc(Cl)cc1
InChIKey: WQYDOUFKOYQSSS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.87, ALogP 5.69, HBA 3, HBD 1, PSA 53.82, QED 0.6
Compound (SMILES): CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H](O)COCc4ccco4)[C@@H]3CC[C@@H]2C1=O
InChIKey: HSIYQYAUFFRORW-LYHCGZJPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.49, ALogP 0.3, HBA 9, HBD 3, PSA 142.03, QED 0.38
Compound (SMILES): COc1cccc2cc(C(=O)Nc3ccc(F)c(F)c3)c(=O)oc12
InChIKey: LCFBRZDAPOMBNT-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 331.27, ALogP 3.33, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)cc1
InChIKey: HYXNQPQKMSIXRF-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 420.54, ALogP 1.76, HBA 6, HBD 1, PSA 93.53, QED 0.77
Compound (SMILES): N=C(N)Nc1cc2ccccc2c2ccccc12
InChIKey: OTMNKUFLYIQWDV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 235.29, ALogP 3.3, HBA 1, HBD 3, PSA 61.9, QED 0.34
Compound (SMILES): COc1ccccc1C(=O)NCC(=O)OC(C)C(=O)NC(=O)NC1CCCCC1
InChIKey: DNQRMSHUUJAWPO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.45, ALogP 1.52, HBA 6, HBD 3, PSA 122.83, QED 0.59
Compound (SMILES): Cc1ccnc(NC(=O)CCc2c[nH]c3ccccc23)c1
InChIKey: RCYAIMPYKHNMIY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.34, ALogP 3.44, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=P1(Nc2ccc(F)cc2)COc2ccccc2OC1
InChIKey: RDFQSSDFTVUAKJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 293.23, ALogP 3.9, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC(N2CCCCC2)CC1
InChIKey: ZAHQLEKRMKVYGW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.62, ALogP 2.63, HBA 5, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): CCOc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2cccc(C)c2)cc1
InChIKey: IAAVTFSUMJGFOO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 419.53, ALogP 4.95, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)N1CCc2ccccc2C1
InChIKey: SUCFAXQLENRKBX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.27, ALogP 4.74, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): N#Cc1ccc(C(=O)NC2=NCCS2)cc1
InChIKey: ZRZJJFZEJAOJLW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 231.28, ALogP 1.39, HBA 4, HBD 1, PSA 65.25, QED 0.79
Compound (SMILES): COCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2c(c1=O)SC(C)C2
InChIKey: JZHUCHWPOHCVFK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.99, ALogP 3.32, HBA 8, HBD 1, PSA 82.45, QED 0.48
Compound (SMILES): CCC(=O)/N=C(\N)Nc1nc2ccccc2o1
InChIKey: QBGCZMGFODIOGS-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 232.24, ALogP 1.49, HBA 3, HBD 2, PSA 93.51, QED 0.6
Compound (SMILES): COc1ccc(-n2ccnc(SCC(=O)NC3CCCC3)c2=O)cc1
InChIKey: RZUIAXBSIZYDSA-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 359.45, ALogP 2.39, HBA 6, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): C=C(C)CC1N(c2cccc(OC)c2)C(=O)C2C(C(=O)O)C3C=CC21O3
InChIKey: NAMJXTOLLRLBNM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.39, ALogP 2.4, HBA 4, HBD 1, PSA 76.07, QED 0.82
Compound (SMILES): O=C(CSC1=NS(=O)(=O)c2cc(Cl)ccc2N1)Nc1ccccc1F
InChIKey: REHFIDMABBGTCW-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 399.86, ALogP 3.32, HBA 5, HBD 2, PSA 87.63, QED 0.83
Compound (SMILES): CSc1ncccc1C(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1C
InChIKey: WLDWULCEHIHHCO-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 406.56, ALogP 4.74, HBA 5, HBD 1, PSA 59.81, QED 0.64
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2cccc(C)c2)C(=O)c2ccccc2S3(=O)=O)CC1
InChIKey: MCRLYJGOMBZSSZ-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 561.66, ALogP 4.34, HBA 6, HBD 1, PSA 113.09, QED 0.5
Compound (SMILES): COc1ccc2cc3cc(C(=O)Nc4ccccc4C)oc3nc2c1
InChIKey: NYPIHNGIKJNYFC-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 332.36, ALogP 4.55, HBA 4, HBD 1, PSA 64.36, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCCCC2)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: ICPKDCBRJXKWDX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.47, ALogP 3.15, HBA 5, HBD 0, PSA 83.76, QED 0.6
Compound (SMILES): CCOC(=O)c1cn(-c2nc(-c3ccc(Cl)cc3)cs2)c2c(F)c(N3CC(C)OC(C)C3)c(F)cc2c1=O
InChIKey: OYBIDKBZEYEFHM-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 560.02, ALogP 5.84, HBA 8, HBD 0, PSA 73.66, QED 0.29
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1CN(C(=O)CCl)c1cccc2ccccc12
InChIKey: BNKHHFTZYVPWHH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.33, ALogP 5.76, HBA 3, HBD 0, PSA 38.13, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cccc(CN2CCCCCC2)c1
InChIKey: UZUKQVQCBQYHIT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.3, ALogP 2.97, HBA 3, HBD 0, PSA 46.38, QED 0.6
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1cnccn1
InChIKey: DPOBQSKOFIYTHX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 249.27, ALogP 2.88, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N(C)Cc2ccc(C)o2)cc1OC1CCN(C(C)C)CC1
InChIKey: SYRAWTVTVSIOQF-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 400.52, ALogP 4.12, HBA 5, HBD 0, PSA 55.15, QED 0.7
Compound (SMILES): Cc1nnc(N)nc1C
InChIKey: UIKGLXJNZXSPGV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 124.15, ALogP 0.07, HBA 4, HBD 1, PSA 64.69, QED 0.53
Compound (SMILES): CN(Cc1ccccc1)c1cnn(-c2ccc(F)cc2)c(=O)c1Br
InChIKey: UQVHCILMDKPHPE-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 388.24, ALogP 3.77, HBA 4, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): CCc1ccccc1N(C)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: WNXIRVXXSSNLCK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 375.47, ALogP 3.96, HBA 4, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): CCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)cc1
InChIKey: KYJHAOUSOTXEQR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.41, ALogP 4.93, HBA 5, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): CC1(C)CC(=O)c2c(-c3cccc(Br)c3)n[nH]c2C1
InChIKey: DBEWRUJJWVDJIT-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.2, ALogP 3.99, HBA 2, HBD 1, PSA 45.75, QED 0.86
Compound (SMILES): CCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(S)=NC)cc1
InChIKey: RIKRPBVIRUJBCW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.54, ALogP 4.16, HBA 4, HBD 1, PSA 43.29, QED 0.45
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2cccc3cccnc23)n1
InChIKey: HHBXYQQEOXLZQW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.36, ALogP 2.74, HBA 4, HBD 1, PSA 71.95, QED 0.81
Compound (SMILES): O=C(NCc1cccnc1)c1ccccc1Br
InChIKey: JNFXTLWRRQGODW-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 291.15, ALogP 2.77, HBA 2, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1cc(S(=O)(=O)N2CCOCC2)cs1
InChIKey: PHYFCQBYNXKZKN-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 431.33, ALogP 2.78, HBA 5, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): O=C(NC1CCCCCC1)c1ccc2nc3cc(Cl)ccc3c(=O)n2c1
InChIKey: MQHFECTYHPUSCM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.85, ALogP 3.95, HBA 4, HBD 1, PSA 63.47, QED 0.55
Compound (SMILES): Cc1cccc(-n2c(=O)c3ccccc3n(Cc3ccccc3C#N)c2=O)c1
InChIKey: CWYNTPKWDOLMEU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.41, ALogP 3.38, HBA 5, HBD 0, PSA 67.79, QED 0.56
Compound (SMILES): O=C(NC1CCN(c2ncccn2)CC1)c1c(F)cccc1F
InChIKey: NCVJZUYGOFRBGQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.33, ALogP 2.15, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): O=C(NCCCO)C(=O)NCCc1ccc(Cl)cc1
InChIKey: QIDYWQOPGVLVJX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 284.74, ALogP 0.5, HBA 3, HBD 3, PSA 78.43, QED 0.53
Compound (SMILES): CCc1ccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=O)N2CCc2ccncc2)cc1
InChIKey: INQXELNNXDVXKB-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 456.55, ALogP 4.36, HBA 4, HBD 1, PSA 82.61, QED 0.51
Compound (SMILES): CC1(C)Cc2cccc(OCC(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2O1
InChIKey: OKBNSEHLVQQQHB-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 448.52, ALogP 2.45, HBA 5, HBD 0, PSA 76.15, QED 0.7
Compound (SMILES): CCc1cccc2c(C(=O)COC(=O)c3c(C)noc3C)c[nH]c12
InChIKey: MROOHJHIENCOFD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.35, ALogP 3.37, HBA 5, HBD 1, PSA 85.19, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)c1C
InChIKey: NNVNZKMJFFBQRM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 414.49, ALogP 2.88, HBA 6, HBD 1, PSA 105.4, QED 0.7
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)NCCC3=CCCCC3)C2)c(C)c1
InChIKey: FBXCVMFUHGGVBW-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 418.6, ALogP 4.02, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CC(=O)SC1CC2=CC(=O)CC[C@]2(C)C2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)C12
InChIKey: LXMSZDCAJNLERA-CGTCBZCHSA-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 416.58, ALogP 4.85, HBA 5, HBD 0, PSA 60.44, QED 0.57
Compound (SMILES): CCC(C(=O)Nc1cccc(C(=O)O)c1)c1ccccc1
InChIKey: JSFDDMOGJDRAOL-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 283.33, ALogP 3.52, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=C(NCc1cccc2ccccc12)Nc1ccccc1
InChIKey: VFDZNBDGZLNNHI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.34, ALogP 4.16, HBA 1, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1CCN(C(c2ccccc2)c2nnnn2Cc2cccs2)CC1
InChIKey: FEISWSCUSGUOQO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 434.53, ALogP 2.92, HBA 8, HBD 0, PSA 80.29, QED 0.46
Compound (SMILES): O=C(O)C[C@H]1OCC=C2CN3CC[C@@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@H]4[C@H]1[C@H]2C[C@@H]35
InChIKey: IVEMPCACOMNRGI-KAPIIPHTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 427.41, ALogP 0.04, HBA 8, HBD 2, PSA 139.08, QED 0.21
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1
InChIKey: OHUQWUMGKHFIQS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.35, ALogP 3.01, HBA 5, HBD 2, PSA 81.07, QED 0.78
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)N1c2ccccc2Sc2ccccc21
InChIKey: NSKJWVGJAAZWIS-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 389.51, ALogP 5.48, HBA 4, HBD 1, PSA 48.99, QED 0.47
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2nc3ccccc3n(C)c2=O)cc1
InChIKey: RFSQSXNFWGYZBH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 321.34, ALogP 2.39, HBA 5, HBD 1, PSA 81.06, QED 0.75
Compound (SMILES): CN(C)c1ccc(C(S)=NCc2ccco2)cc1
InChIKey: QFHOAILJVMRVQS-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 260.36, ALogP 3.22, HBA 3, HBD 1, PSA 28.74, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(CN(CC)Cc2ccccc2)NC(=O)NC1c1ccc(Cl)cc1
InChIKey: PEZKOVHEASIWQS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.93, ALogP 4.03, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): COC(=O)c1sc(NC(=O)CSc2nnnn2C)nc1C
InChIKey: DOKFKSKSNWMTRI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.38, ALogP 0.49, HBA 10, HBD 1, PSA 111.89, QED 0.62
Compound (SMILES): O=C(CCSc1ccccc1)NCCSCc1ccco1
InChIKey: ZZUCIDXEJDOAFH-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 321.47, ALogP 3.81, HBA 4, HBD 1, PSA 42.24, QED 0.56
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1C
InChIKey: CAZNEIZGBNRMJF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.5, ALogP 2.71, HBA 7, HBD 1, PSA 119.6, QED 0.47
Compound (SMILES): COCCCNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: SZCQYEVTGKMJHF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.41, ALogP 4.04, HBA 3, HBD 1, PSA 41.57, QED 0.87