lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CCCN(Cc1cccnc1)C(=O)Nc1ccccc1
InChIKey: CVBLAWMQODBJNP-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 280.33, ALogP 3.03, HBA 3, HBD 1, PSA 69.02, QED 0.91
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)Nc1nnc(-c2cccnc2)s1
InChIKey: YXWWZGQJHLAJGY-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.35, ALogP 2.53, HBA 8, HBD 1, PSA 120.14, QED 0.53
Compound (SMILES): CCOc1cc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)ccc1OC(=O)c1cccs1
InChIKey: JSMHPUXGKHOZIB-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 486.51, ALogP 4.69, HBA 9, HBD 1, PSA 124.78, QED 0.24
Compound (SMILES): CCCN1C(=O)SC(CC(=O)Nc2ccc(Br)cc2)C1=O
InChIKey: HWLOKUYKHURMCS-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 371.26, ALogP 3.25, HBA 4, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CCOc1cc(NC(C)=O)c(OCC)cc1N=C(S)NCCc1ccccc1
InChIKey: AZVMTYZNEBGYOS-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 401.53, ALogP 4.19, HBA 4, HBD 3, PSA 71.95, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1
InChIKey: XSUNHFXOEAMLBL-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 319.36, ALogP 2.35, HBA 5, HBD 1, PSA 73.86, QED 0.86
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: NWKCZSLNYPRENV-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 397.48, ALogP 0.57, HBA 8, HBD 1, PSA 106.42, QED 0.71
Compound (SMILES): Cc1ccccc1OCCn1nc(C(=O)O)c2ccccc2c1=O
InChIKey: FBTKIAHYFVZHQM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.34, ALogP 2.48, HBA 5, HBD 1, PSA 81.42, QED 0.78
Compound (SMILES): C[n+]1ccc(/C=C/c2ccccc2O)c2ccccc21.[I-]
InChIKey: RVEVKNWVAYDNPG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.33, ALogP 3.54, HBA 1, HBD 1, PSA 24.11, QED 0.7
Compound (SMILES): COc1ccc(CCCC(=O)NCc2ccccc2)cc1C
InChIKey: RJNPYAXJHQNEQH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.4, ALogP 3.64, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc2c(c1)C(=O)N(Cc1ccco1)C(=O)/C2=C\Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: NVWFNGRWBYLOQL-HAHDFKILSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.51, ALogP 3.72, HBA 8, HBD 1, PSA 98.71, QED 0.33
Compound (SMILES): Cc1cccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NCc2ccco2)c2ccccc2)c1
InChIKey: KUDQIJUBZMEXNE-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 459.57, ALogP 5.37, HBA 5, HBD 1, PSA 75.44, QED 0.4
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCCn3nnnc3CN3CCOCC3)C(C)C2)cc1
InChIKey: FNARWZNDTUYXHW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.55, ALogP 1.03, HBA 9, HBD 0, PSA 88.85, QED 0.6
Compound (SMILES): CC[n+]1ccccc1/C=C/Nc1ccccc1.[I-]
InChIKey: CKIOTBSNGBAFJC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 225.32, ALogP 3.08, HBA 1, HBD 1, PSA 15.91, QED 0.79
Compound (SMILES): CCc1nn(CC(=O)N2CCC3(CC2)OCCO3)c(=O)c2cc3ccccc3n12
InChIKey: BOWFJORUCQIKMR-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 396.45, ALogP 1.58, HBA 7, HBD 0, PSA 78.07, QED 0.67
Compound (SMILES): Cc1ccc2c(c1C)OC(=O)CC2(C)C
InChIKey: LBRFYYGBTNHQBM-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 204.27, ALogP 2.89, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): Cc1ccc(Nc2c(-c3ccco3)nc3ccccn23)cc1
InChIKey: AIVDZQMHHTVYFK-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 289.34, ALogP 4.65, HBA 4, HBD 1, PSA 42.47, QED 0.6
Compound (SMILES): Cc1ccc(O)c(N=Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIKey: QPHMQXKZHXWDTK-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 345.42, ALogP 3.9, HBA 5, HBD 1, PSA 82.33, QED 0.85
Compound (SMILES): CCn1c(=O)c2cc(C(=O)NCCN(C)C)sc2c2ccccc21
InChIKey: AWLAVUPHQVCYJT-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 343.45, ALogP 2.53, HBA 5, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NCC1(c2ccccc2)CCOCC1
InChIKey: CGOIJSFVJPCOHI-DHZHZOJOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.41, ALogP 3.7, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CCOC(=O)C1C(c2cccc(F)c2)N=C(S)NC1(O)C(F)(F)F
InChIKey: QJLVSWMMXNBJGU-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 366.34, ALogP 2.19, HBA 5, HBD 3, PSA 70.92, QED 0.44
Compound (SMILES): O=C(NC1CCCCCC1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1
InChIKey: CLQSVVXXWZLJAI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.48, ALogP 3.99, HBA 4, HBD 1, PSA 76.38, QED 0.75
Compound (SMILES): Br.CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2
InChIKey: DZKOPVFYUUQYNX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.4, ALogP 2.61, HBA 7, HBD 0, PSA 61.53, QED 0.85
Compound (SMILES): Cc1cccc(NN=C(N)S)c1
InChIKey: ICOWYOCHWXYIQG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 181.26, ALogP 1.57, HBA 2, HBD 3, PSA 50.41, QED 0.28
Compound (SMILES): CCCCCc1nc2c(c3c1CCCC3)CCCC2
InChIKey: FNUATPIDZQSFPD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.42, ALogP 4.57, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): CC(NCc1ccc(Cl)cc1)C(O)c1ccccc1.Cl
InChIKey: ZMONOYHOYZWOGW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.78, ALogP 3.55, HBA 2, HBD 2, PSA 32.26, QED 0.87
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)Cc1ccc(Cl)cc1
InChIKey: YJWLDNGEFUHRFA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.91, ALogP 2.69, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): O=C(c1ccccc1)N1CCSC1=S
InChIKey: NWKQMWLTQNBOHI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 223.32, ALogP 2.16, HBA 3, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): Cc1[nH]c2ccc(C(=O)Nc3ccncc3)cc2c1C
InChIKey: IVPFUMFSISKIIF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.32, ALogP 3.43, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nnc(C(C)NC(=O)c2ccc(Cl)cc2Cl)n1C
InChIKey: AILKWIBVNZHDHG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 522.41, ALogP 4.13, HBA 8, HBD 2, PSA 115.21, QED 0.34
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1
InChIKey: WTOUUQDQLGXNTF-XNTDXEJSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 441.58, ALogP 3.58, HBA 4, HBD 2, PSA 78.51, QED 0.35
Compound (SMILES): CC1C=CCC2C(=O)N(c3cccc(C(=O)Nc4ccc(Br)cc4)c3)C(=O)C12
InChIKey: JBCBMBMCISTXFL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 439.31, ALogP 4.4, HBA 3, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): N#Cc1c(N)c2ccccn2c1C(=O)c1ccc(Br)cc1
InChIKey: SPIRXBIFOIEHBA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.18, ALogP 3.39, HBA 4, HBD 1, PSA 71.29, QED 0.73
Compound (SMILES): CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCN(Cc1ccccc1)C3
InChIKey: ZZTPTGRWOLNZRJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.58, ALogP 3.45, HBA 8, HBD 1, PSA 80.92, QED 0.59
Compound (SMILES): N#Cc1c(N)nc(N)nc1Nc1ccc(Br)cc1
InChIKey: YTCJLQXQKYMGIW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 305.14, ALogP 2.02, HBA 6, HBD 3, PSA 113.64, QED 0.78
Compound (SMILES): O=C(Nc1ccncc1)c1ccc(Cl)c(Cl)c1
InChIKey: KVEMRXCPHLKNEB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 267.12, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)nn3)c2)nn1
InChIKey: ITCPUQSIXXNOIL-CONSDPRKSA-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 727.78, ALogP 3.04, HBA 14, HBD 2, PSA 199.89, QED 0.16
Compound (SMILES): CCOC(=O)C1CCCN(Cc2ccc(-c3ccccc3)cc2)C1
InChIKey: WRFXSTWJCZREFK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 323.44, ALogP 4.13, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)N1CCOCC1
InChIKey: DVCWRDKFJQZHAI-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 328.32, ALogP 2.86, HBA 5, HBD 0, PSA 81.91, QED 0.64
Compound (SMILES): O=C(CSc1nc(O)cc(=O)n1-c1ccccc1)Nc1ccc(Br)cn1
InChIKey: LLOMBIHMHMYJFW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 433.29, ALogP 2.83, HBA 7, HBD 2, PSA 97.11, QED 0.47
Compound (SMILES): Cc1cc2cc(C)c3nnc(SCC(=O)NCc4ccco4)n3c2cc1C
InChIKey: QJYCMMYCCYJTBA-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 380.47, ALogP 3.81, HBA 6, HBD 1, PSA 72.43, QED 0.53
Compound (SMILES): Cc1cccc(N=C(S)N2CCC(N(C)CC3CCCO3)CC2)c1
InChIKey: UHZOJTKDLDORJG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.53, ALogP 3.49, HBA 3, HBD 1, PSA 28.07, QED 0.51
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1
InChIKey: QQWDAWMYSJWQJP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.5, ALogP 5.34, HBA 3, HBD 2, PSA 54.02, QED 0.46
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)/C=C/c1ccc(F)cc1)C2=O
InChIKey: DYWQXHHKCQKWGP-RMKNXTFCSA-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 310.28, ALogP 2.24, HBA 4, HBD 1, PSA 80.47, QED 0.52
Compound (SMILES): Cc1noc(C)c1CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1C
InChIKey: QTOQLBQFOPDZQW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.92, ALogP 5.19, HBA 7, HBD 0, PSA 69.63, QED 0.42
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccncc3)n2C)o1
InChIKey: XHAVSSOQDPFMCH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 458.55, ALogP 4.25, HBA 8, HBD 0, PSA 89.41, QED 0.4
Compound (SMILES): Fc1ccc(Cn2cc(C(=S)N3CCOCC3)c3ccccc32)cc1
InChIKey: BIMQLTTXMKWOLV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 354.45, ALogP 3.84, HBA 3, HBD 0, PSA 17.4, QED 0.67
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1
InChIKey: KKPWTOBMNDDGFL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.77, ALogP 2.76, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1nc(-c2ccc(Cl)s2)ccc1=O
InChIKey: KAZPPZJVHZETRH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.87, ALogP 3.88, HBA 5, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): Cc1cccc(-n2ncc3c2CCCC3NC(=O)Cc2c(C)noc2C)c1C
InChIKey: LWJKRODPSDVKBF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 3.83, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): C=CCn1c(SCc2cccc(F)c2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O
InChIKey: BMGPURKOTMAMIU-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 480.57, ALogP 3.35, HBA 6, HBD 1, PSA 98.29, QED 0.32
Compound (SMILES): COc1cccc(-c2nnn(CC(C)=O)n2)c1
InChIKey: OHSOYXUHFLNEQR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 232.24, ALogP 0.94, HBA 6, HBD 0, PSA 69.9, QED 0.78
Compound (SMILES): CCn1c(CCCNC(=O)c2cccs2)nc2ccccc21
InChIKey: NQUXGKMKAKJUTJ-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 313.43, ALogP 3.48, HBA 4, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): CC(=O)c1ccc(NCC2COc3ccccc3O2)c([N+](=O)[O-])c1
InChIKey: UEMZQYPXPBQDQR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 328.32, ALogP 3.05, HBA 6, HBD 1, PSA 90.7, QED 0.52
Compound (SMILES): S=C(NCCc1ccccc1)N1CCc2ccccc2C1
InChIKey: UALKWIIVDGFZKO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.44, ALogP 3.16, HBA 1, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cn(C)nc3C)c3cc(Br)ccc3n2)cc1
InChIKey: FBEKYLPJTBCJFU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.35, ALogP 4.94, HBA 4, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): COc1cc(OC)cc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N3CCOCC3)cc2)c1
InChIKey: QKLLLLYGDBERAA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 533.63, ALogP 4.58, HBA 7, HBD 1, PSA 93.48, QED 0.43
Compound (SMILES): O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/Nc1ccc(N2CCOCC2)cc1
InChIKey: CWPOAFZREJLIBY-DTQAZKPQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.47, ALogP 2.41, HBA 6, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccccc1F)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: LRVWUGFRXATVAQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.37, ALogP 2.51, HBA 4, HBD 0, PSA 42.01, QED 0.86
Compound (SMILES): CCn1ccnc1CN1CCCCC1C(=O)Nc1ccc(Oc2cccnc2)cc1
InChIKey: OFSBQYNGSFNQFD-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 405.5, ALogP 4.08, HBA 6, HBD 1, PSA 72.28, QED 0.64
Compound (SMILES): O=C(O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2
InChIKey: VXGRZUGPGGACGL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 379.41, ALogP 4.84, HBA 3, HBD 1, PSA 57.61, QED 0.71
Compound (SMILES): COc1ccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)cc1
InChIKey: CGGVKUXGVPYMPW-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 363.53, ALogP 2.97, HBA 4, HBD 1, PSA 36.97, QED 0.81
Compound (SMILES): Cc1cc(NNC(=O)Nc2cccc(Cl)c2)nc2c1c(C)nn2C
InChIKey: SWTNQTGSOCFDMA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.81, ALogP 3.39, HBA 5, HBD 3, PSA 83.87, QED 0.64
Compound (SMILES): COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccco2)ccc1O
InChIKey: IDNPEKQXWRKCSI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.39, ALogP 3.85, HBA 6, HBD 1, PSA 93.12, QED 0.56
Compound (SMILES): Cc1c(C)n(C(=O)CSc2nc3ccccc3[nH]2)c2ccccc12
InChIKey: CAPMCIXDPRWVQT-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN3
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl transferase (GlmU). Secondary screen. (Class of assay: confirmatory) 
Measurement: IC50 = 38210 nM (pChEMBL 4.420000076293945)
Descriptors: MW 335.43, ALogP 4.57, HBA 4, HBD 1, PSA 50.68, QED 0.56
Compound (SMILES): CCOCCCNC(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: GWQHQIQXFGIKDI-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 445.59, ALogP 3.55, HBA 5, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): CC1(C)CN=C(N2CCN(C3=NCC(C)(C)S3)CC2)S1
InChIKey: RGALGGLVAVAWTL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 312.51, ALogP 2.37, HBA 6, HBD 0, PSA 31.2, QED 0.69
Compound (SMILES): CN(C)c1ccc(-c2nnc(-c3ccc(S(=O)(=O)C(F)F)cc3)o2)cc1
InChIKey: XUANVYYMCJKPOT-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 31355 nM (pChEMBL 4.5)
Descriptors: MW 379.39, ALogP 3.47, HBA 6, HBD 0, PSA 76.3, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3nsnc3c2)c(Cl)c1
InChIKey: BLMNCHCGVKVYEB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 303.77, ALogP 3.91, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1cc(C2CC(=O)N3CN(c4ccccc4C)CSC3=C2C#N)cc(OC)c1OC
InChIKey: QRJQQHQRZMZOBT-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 451.55, ALogP 4.24, HBA 7, HBD 0, PSA 75.03, QED 0.67
Compound (SMILES): Cc1c(NC(=O)COc2ncnc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIKey: DZTFBXPIDJGIGP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.42, ALogP 2.45, HBA 7, HBD 1, PSA 91.04, QED 0.57
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: POQABTUVSDCLKV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.81, ALogP 2.02, HBA 6, HBD 2, PSA 102.96, QED 0.71
Compound (SMILES): CSc1ccccc1C(=O)Nc1ccc(C)c(C)c1
InChIKey: TVPBRXOVHXSBJY-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 271.38, ALogP 4.28, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccccc1)N(c1ccccn1)C1CCCCC1
InChIKey: HSBFLGYFGMAAOD-CCEZHUSRSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Assay on TRPM8 Modulators: A test comparable with that previously described in the literature by Behrendt H. J. et al., Br. J. Pharmacol. 141, 2004, 737-745, is carried out. The agonisation or antagonisation of the receptor can be quantified by means of a Ca2+-sensitive dye (e.g. FURA, Fluo-4, etc.). Agonists on their own bring about an increase in the Ca2+-signal; antagonists in the presence of, for example, menthol bring about a reduction in the Ca2+-signal (in each case detected by means of the Fluo-4 dye, which due to the Ca2+ has other fluorescent properties).To begin with, in a manner known per se, in cell culture flasks a fresh culture of transformed HEK cells is prepared. The HEK293-TRPM8 test cells are removed using trypsin from the cell culture flasks and 40 000 cells/well are sown with 100 μl medium in 96-well plates (Greiner #655948 Poly-D-lysine coated). In order to induce the TRPM8 receptor the growth medium tetracycline is mixed in (DMEM/HG, 10% FCS tetracycline-free, 4 mM L-glutamine, 15 μg/ml blasticidin, 100 μg/ml hygromycin B, 1 μg/ml tetracycline). The next day the cells are charged with Fluo-4Am dye and the test is performed. The procedure is as follows:    Addition of 100 μl/well of dye solution Ca-4 Kit (RB 141, Molecular Devices) per 100 μl of medium (DMEM/HG, 10% FCS tetracycline-free, 4 mM L-glutamine, 15 μg/ml blasticidin, 100 μg/ml hygromycin B, 1 μg/ml tetracycline).    Incubation in the incubator for 30 minutes/37° C./5% CO2, 30 minutes/RT.    Preparation of the test substances (different concentrations in 200 μl HBSS buffer), and of positive controls (different concentrations of menthol or icilin or ionomycin in 200 μl HBSS buffer) and negative controls (just 200 μl of HBSS buffer).    Addition of the test substances in quantities of 50 μl/well and measurement of the change in fluorescence (e.g. in the FLIPR assay device, Molecular Devices or NovoStar, BMG) at 485 nm excitation, 520 nm emission, and evaluation of the effective strength of the various substances/concentrations and determination of the EC50 values.The test substances are used in triplicate in concentrations of between 0.1 and 200 μm in the assay. Normally the compounds are kept ready in DMSO solutions and diluted for the assay to a maximum DMSO concentration of 2%.
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 306.41, ALogP 4.46, HBA 2, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)cc1
InChIKey: APQADEXZDAKXDK-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 417.42, ALogP 4.95, HBA 6, HBD 2, PSA 110.51, QED 0.33
Compound (SMILES): COc1ccc(-n2c(C)ccc2-c2ccccc2)cn1
InChIKey: RZEWICLMMHSCJX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.33, ALogP 3.86, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(C)N=C(S)NC1c1ccco1
InChIKey: ZMMCCRDZRJWDQX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis
Measurement: Ki = 608.4 nM (pChEMBL 6.21999979019165)
Descriptors: MW 266.32, ALogP 2.05, HBA 5, HBD 2, PSA 63.83, QED 0.65
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C#N)c1C
InChIKey: XTDMSJJFEQHMRK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.52, ALogP 3.81, HBA 9, HBD 1, PSA 118.11, QED 0.41
Compound (SMILES): O=C(CNc1ccccc1)NN=C1CCCC1
InChIKey: AJODUIJBQGUDDU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 231.3, ALogP 2.14, HBA 3, HBD 2, PSA 53.49, QED 0.78
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2C(=O)O)ccc1NC(=O)COc1cccc([N+](=O)[O-])c1
InChIKey: ZKJZCLQHBLMFOZ-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 449.42, ALogP 3.87, HBA 6, HBD 3, PSA 147.87, QED 0.35
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3ccccc3c2=O)cc1Cl
InChIKey: GYOWWIOGHVVGOD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 456.91, ALogP 4.07, HBA 8, HBD 1, PSA 99.25, QED 0.34
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Cl)s1
InChIKey: JMDWRSXOOKZTAC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 321.81, ALogP 4.17, HBA 5, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NCc2ccc(Cl)cc2)c1
InChIKey: VFAPKOPKAUCZMX-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 344.79, ALogP 5.26, HBA 1, HBD 2, PSA 24.39, QED 0.44
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCCCN4CCOCC4)ccc1c23
InChIKey: MOSVYFYSQBDGJR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.5, ALogP 1.82, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2cccs2)c1
InChIKey: RYGANYPVTHTPCD-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 443.62, ALogP 3.18, HBA 6, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): COc1ccccc1OCCC(=O)OCC(=O)Nc1cccc(Br)c1
InChIKey: LZZCLHGJFGNTPO-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 408.25, ALogP 3.41, HBA 5, HBD 1, PSA 73.86, QED 0.68