lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nn1c(=O)[nH]c2ccsc2c1=O)c1ccccc1
InChIKey: BYPPEWDMNKAYIV-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 287.3, ALogP 1.14, HBA 5, HBD 2, PSA 83.96, QED 0.74
Compound (SMILES): COCCNCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: PPYNNKFWQXTBNY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 271.36, ALogP 2.97, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)C(c2ccccc2)N2CCN(c3ccccn3)CC2)cc1Cl
InChIKey: OLPVMLONNQTHBC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 436.94, ALogP 4.25, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): C1CN(c2nc3nonc3n3nnnc23)CCO1
InChIKey: OHQGMFPFXJCCPW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.21, ALogP -1.11, HBA 10, HBD 0, PSA 107.36, QED 0.53
Compound (SMILES): COc1ccc(-n2nc3c(N4CCC(C(=O)N5CCCCCC5)CC4)nnc(C)c3c2C)cc1
InChIKey: MFYSWHGOTCYUBS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.6, ALogP 4.06, HBA 7, HBD 0, PSA 76.38, QED 0.58
Compound (SMILES): C=CCn1cc(-c2ccc(Cl)cc2)cc(C#N)c1=O
InChIKey: RJUZZPVFNFUGFK-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 270.72, ALogP 3.23, HBA 3, HBD 0, PSA 45.79, QED 0.8
Compound (SMILES): S=C(Nc1ccc(Br)cc1)NC1CCCC1
InChIKey: OUEZZHFIOXCVDF-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 299.24, ALogP 3.68, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): Cc1cccc(OCc2n(C)c3ccccc3[n+]2CC(=O)OC2CC(C)CCC2C(C)C)c1.[Cl-]
InChIKey: NYYQKESQKWKCFV-UHFFFAOYSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.62, ALogP 5.36, HBA 4, HBD 0, PSA 44.34, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(N2CCN(c3ccccc3)CC2)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: JIUNSQSZVBSCBS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.63, ALogP 3.29, HBA 6, HBD 1, PSA 82.19, QED 0.55
Compound (SMILES): Cc1cccnc1N=C(S)NCCc1ccccc1
InChIKey: NUSSXXRVDPANTG-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 271.39, ALogP 3.14, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)N1CCN1CCN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)CC1
InChIKey: ZVPFXZIMYTXIAC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 463.52, ALogP 3.14, HBA 8, HBD 0, PSA 99.89, QED 0.31
Compound (SMILES): Cc1cccc(N2C(=O)c3cccc4c(N5CCCCC5)c([N+](=O)[O-])cc(c34)C2=O)c1C
InChIKey: GEWMZLQQOCNGRS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.48, ALogP 5.16, HBA 5, HBD 0, PSA 83.76, QED 0.33
Compound (SMILES): CNC(=O)c1cc(S(=O)(=O)Nc2ccc3c(c2)OCO3)ccc1C
InChIKey: CXUFRZJFXNHYRL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 348.38, ALogP 1.88, HBA 5, HBD 2, PSA 93.73, QED 0.88
Compound (SMILES): O=C(NN=C1CCCCCC1)c1ccc2c(c1)OCO2
InChIKey: FUYARDXWTWAAIX-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 274.32, ALogP 2.86, HBA 4, HBD 1, PSA 59.92, QED 0.67
Compound (SMILES): COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(C2CCCCC2)n1N
InChIKey: PCHKXUKIONGDIF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 418.52, ALogP 2.74, HBA 8, HBD 3, PSA 124.16, QED 0.47
Compound (SMILES): CCN(c1ccc(N/C=C2/C(=O)N(Cc3ccc(OC)cc3)C(=O)c3ccccc32)cc1)C(C)C
InChIKey: SBRSDPYJAXOXSF-OVVQPSECSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 469.59, ALogP 5.57, HBA 5, HBD 1, PSA 61.88, QED 0.35
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2)c(C)o1
InChIKey: XEPBBUCQCXXTGR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 215.25, ALogP 3.15, HBA 2, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(N)cc1
InChIKey: IANPMQZRAIYIMH-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 331.45, ALogP 2.26, HBA 6, HBD 1, PSA 77.04, QED 0.67
Compound (SMILES): CCOC(=O)c1nsnc1NCCCl
InChIKey: BPFJOQLHZZQXKA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 235.7, ALogP 1.37, HBA 6, HBD 1, PSA 64.11, QED 0.62
Compound (SMILES): CC(=O)NCC(=O)NC(C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1
InChIKey: SXAKXKKHOQQMGT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.43, ALogP 1.7, HBA 5, HBD 3, PSA 105.76, QED 0.69
Compound (SMILES): NC(=O)NC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O
InChIKey: KVIHCSKMDVZFHT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 318.29, ALogP -0.59, HBA 5, HBD 3, PSA 130.83, QED 0.63
Compound (SMILES): COc1cccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)c1OC.O=C(O)C(=O)O
InChIKey: OGQFFQVJIZICRG-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 390.48, ALogP 3.82, HBA 4, HBD 0, PSA 42.01, QED 0.66
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc[n+]([O-])c1
InChIKey: NFSMVQBHEIKBLL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 310.31, ALogP 2.15, HBA 4, HBD 1, PSA 86.1, QED 0.35
Compound (SMILES): CN1CCN(Cc2coc3c(Cl)cc(Cl)cc3c2=O)CC1.O=C(O)C(=O)O
InChIKey: QMELBYANYPAELE-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 327.21, ALogP 2.85, HBA 4, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): CCC(=O)c1ccccc1OCCCCn1cncn1.O=C(O)C(=O)O
InChIKey: GIZVBXXEEKZYRW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 273.34, ALogP 2.73, HBA 5, HBD 0, PSA 57.01, QED 0.55
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1OC
InChIKey: KKQBHACEINUBDH-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 387.39, ALogP 2.2, HBA 7, HBD 1, PSA 92.32, QED 0.73
Compound (SMILES): COCCCn1c(=S)[nH]c(C)c(C)c1=O
InChIKey: ZAMYGMCDGNAHBP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 228.32, ALogP 1.56, HBA 4, HBD 1, PSA 47.02, QED 0.63
Compound (SMILES): CCC1Sc2ccccc2N(CC(=O)NC2CCCC2)C1=O
InChIKey: RHKOCISEKXLRMP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.44, ALogP 2.96, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CN(C)c1ccc(NC2=C([N+](=O)[O-])CS(=O)(=O)C2)cc1
InChIKey: OHWVTHZEJBUEKL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.34, ALogP 1.08, HBA 6, HBD 1, PSA 92.55, QED 0.66
Compound (SMILES): O=c1[nH]n2c(-c3ccccc3)nc(O)c2c2ccccc12
InChIKey: MBHDWLMTFUZMBJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 277.28, ALogP 2.55, HBA 4, HBD 2, PSA 70.39, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)N2N=C(C)CC2(O)c2cccnc2)cc1
InChIKey: OXEOVLSOLUICSF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.37, ALogP 2.09, HBA 5, HBD 1, PSA 75.02, QED 0.93
Compound (SMILES): Cc1cc(SC(C)C(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc12
InChIKey: RTNAIWGSPRZEIT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.31, ALogP 5.36, HBA 4, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1O
InChIKey: UWPWIJWFEGZWME-XYOKQWHBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.31, ALogP 3.34, HBA 4, HBD 2, PSA 81.93, QED 0.72
Compound (SMILES): CN(CCCC1CCCC1)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1F
InChIKey: XSXKHNKQUZOKPB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.51, ALogP 3.08, HBA 3, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): Cc1cc(C(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)c(C)s1
InChIKey: YAVOBLUYLOMSCR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.48, ALogP 3.82, HBA 4, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): Cc1ccc(CCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccccc2)o1
InChIKey: QQVKEHVQPNBDRN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.97, ALogP 5.34, HBA 6, HBD 1, PSA 72.95, QED 0.37
Compound (SMILES): OC(CN1CCN(c2ccccc2)CC1)c1ccc2c(c1)CCN2
InChIKey: LGDWODSGZRYTDQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.44, ALogP 2.51, HBA 4, HBD 2, PSA 38.74, QED 0.91
Compound (SMILES): CCCC(=O)Nc1ccc(C(N)=O)cc1
InChIKey: ZEKMJKOERBMIGH-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 206.24, ALogP 1.52, HBA 2, HBD 2, PSA 72.19, QED 0.78
Compound (SMILES): CCCCCCCCCCCCN1C(=O)CSC1c1cccnc1
InChIKey: XYDCLHVPLLAJCF-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 348.56, ALogP 5.58, HBA 3, HBD 0, PSA 33.2, QED 0.46
Compound (SMILES): CCOC(=O)NN=C1c2ccccc2-c2ccccc21
InChIKey: HEOGTOTYLNJLDD-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 266.3, ALogP 3.17, HBA 3, HBD 1, PSA 50.69, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)NC(N(C)C)C(Cl)(Cl)Cl)cc1
InChIKey: PSGLWDHRBVEVSW-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 309.62, ALogP 2.98, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2cccc(C)c2)cc1
InChIKey: SXHDEAZKUNROPB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.38, ALogP 3.84, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): Fc1ccc(CSc2nncn2NCc2ccccc2)cc1
InChIKey: VZZQNHAREABMFX-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 314.39, ALogP 3.45, HBA 5, HBD 1, PSA 42.74, QED 0.71
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cc2ccc3c(c2)OCCO3)c1C
InChIKey: KJNFUTLDIJNZMQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.39, ALogP 2.16, HBA 7, HBD 1, PSA 103.92, QED 0.6
Compound (SMILES): Cc1ccccc1N1C(=O)C(Oc2ccc(Cl)cc2)C1CNC(C)(C)C
InChIKey: RJMBNFLEYUTTOZ-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 372.9, ALogP 4.2, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=c1c2cc(NC(=S)N3CCC(N4CCCCC4)CC3)ccc2nc2n1CCCCC2
InChIKey: JRLJTCGZGNWSKJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 439.63, ALogP 3.77, HBA 5, HBD 1, PSA 53.4, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)CSc2nccn2Cc2ccccc2)cc1C
InChIKey: NEUCIWKTRFNBDI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.48, ALogP 4.28, HBA 4, HBD 1, PSA 46.92, QED 0.67
Compound (SMILES): COCCCN(Cc1ccco1)C(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21
InChIKey: PVIJPPJPVNVOHU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.44, ALogP 3.11, HBA 7, HBD 0, PSA 90.71, QED 0.33
Compound (SMILES): CC(=O)Nc1ccccc1S(=O)(=O)CC1CC1(Cl)Cl
InChIKey: PANSTUQFZAODAB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 322.21, ALogP 2.61, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): Cc1ccc(N2CN(Cc3ccco3)CN=C2S)c(C)c1
InChIKey: ZEIOEUIABNWFKN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.42, ALogP 3.42, HBA 4, HBD 1, PSA 31.98, QED 0.88
Compound (SMILES): N=C(NOC(=O)c1ccc2c(c1)OCO2)c1cccc(Br)c1
InChIKey: DFDNENYNQFSLEZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.17, ALogP 2.86, HBA 5, HBD 2, PSA 80.64, QED 0.49
Compound (SMILES): O=C(O)Cn1cc(C(=O)C(F)(F)F)c2ccccc21
InChIKey: PHNVCBNLWFUOMN-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 271.19, ALogP 2.47, HBA 3, HBD 1, PSA 59.3, QED 0.87
Compound (SMILES): [Cl-].c1ccc(C[n+]2cccc(-c3ccccc3)c2)cc1
InChIKey: BJXCSZPOQOCAKW-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 246.33, ALogP 3.69, HBA 0, HBD 0, PSA 3.88, QED 0.62
Compound (SMILES): Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C(C)(C)C)c1
InChIKey: FEPPLTRUNJLYAE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.41, ALogP 2.77, HBA 5, HBD 0, PSA 48.93, QED 0.69
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CC(C)CC(=O)O
InChIKey: BFONPJRZILOOSE-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 293.32, ALogP 2.3, HBA 4, HBD 2, PSA 92.7, QED 0.75
Compound (SMILES): COc1cc(CN2CCCC(C(=O)N3CCc4ccccc4C3)C2)cc(OC)c1OC
InChIKey: ZKIVYOQDMOYHQB-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 424.54, ALogP 3.51, HBA 5, HBD 0, PSA 51.24, QED 0.71
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)c2)cc1C
InChIKey: RDOBUPTXAWNWLU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 531.04, ALogP 6.55, HBA 4, HBD 3, PSA 103.95, QED 0.23
Compound (SMILES): Cc1cccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-]
InChIKey: QAGWWAYDJVKJCR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.37, ALogP 1.48, HBA 5, HBD 2, PSA 132.4, QED 0.62
Compound (SMILES): CN(C(=O)CSC(=O)c1ccccc1)c1ccccc1
InChIKey: KGFFWMHQHJCFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.37, ALogP 3.22, HBA 3, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=O)c2cccc(F)c2)cc1
InChIKey: MRPMHFMAGPIECC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.36, ALogP 3.56, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)sc2nc(-c3ccccc3)cn12
InChIKey: WDYZAOGZOXAMCD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.42, ALogP 4.62, HBA 4, HBD 1, PSA 46.4, QED 0.59
Compound (SMILES): O=C1c2sc3nc4n(c(=O)c3c2CCC1Br)CCCCC4
InChIKey: IVCYKDGSQAGJHW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.27, ALogP 3.08, HBA 5, HBD 0, PSA 51.96, QED 0.67
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NC1CCCCCC1
InChIKey: DLGWXAVWQLUQIN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.5, ALogP 2.46, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2c(C)noc2C)c1
InChIKey: UMEUFRUKDZQPKI-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 443.91, ALogP 2.77, HBA 7, HBD 1, PSA 118.81, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)C(Nc1ccc(OCCN(C)C)cc1)c1ccccc1CS2.O=C(O)/C=C\C(=O)O
InChIKey: ZPKIKICUGLYVFL-BTJKTKAUSA-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 404.58, ALogP 5.74, HBA 4, HBD 1, PSA 24.5, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(CCC(=O)NN)cc(C(C)(C)C)c1O
InChIKey: KMWIPXLIKIAZMT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.42, ALogP 2.91, HBA 3, HBD 3, PSA 75.35, QED 0.46
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCN(c2cccc(C)c2)C(C)C1
InChIKey: AZRKVCGPJXKVTI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.54, ALogP 3.42, HBA 6, HBD 2, PSA 86.9, QED 0.56
Compound (SMILES): Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)c2ccc(C)s2)c1
InChIKey: PAUAXUSKRYJXEO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.52, ALogP 4.46, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)N(C)CC(=O)Nc2c(C)cccc2C)ccc1C
InChIKey: HWUUELPMHSIRRW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 488.65, ALogP 3.54, HBA 5, HBD 2, PSA 98.82, QED 0.53
Compound (SMILES): Cc1ccc(N2C(S)=C(C#N)C(=O)NC2c2cccs2)cc1
InChIKey: ZKGGZUXUYOGYSQ-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 327.43, ALogP 3.36, HBA 5, HBD 2, PSA 56.13, QED 0.83
Compound (SMILES): CSc1nc2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2s1
InChIKey: SCFAADHWATUELJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.41, ALogP 4.26, HBA 5, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): COc1ccc(OC)c(C2N(c3ccccn3)C(=O)C3CCCN32)c1
InChIKey: XQKIBLLDJIMZII-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 339.39, ALogP 2.61, HBA 5, HBD 0, PSA 54.9, QED 0.86
Compound (SMILES): CCc1c(C(=O)NCc2ccccc2Cl)[nH]c(C)c1C(C)=O
InChIKey: SOLHXXJSLDIADG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 318.8, ALogP 3.67, HBA 2, HBD 2, PSA 61.96, QED 0.83
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)cn2ccccc12
InChIKey: ABHJVAZWQJYWSZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.34, ALogP 3.79, HBA 4, HBD 0, PSA 39.94, QED 0.69
Compound (SMILES): Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccccc3F)n2)cc1
InChIKey: PKIOFWPRBHZSJX-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 436.49, ALogP 2.88, HBA 6, HBD 1, PSA 93.01, QED 0.61
Compound (SMILES): C/C(N)=C(\C#N)C(=O)NCCc1ccccn1
InChIKey: QELRHEXXWNQFGX-LUAWRHEFSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 230.27, ALogP 0.5, HBA 4, HBD 2, PSA 91.8, QED 0.58
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=C/C(=O)c1ccc(Br)s1)C(=O)N2
InChIKey: GFEUECMZJGEBGI-XFFZJAGNSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 362.25, ALogP 4.35, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1
InChIKey: JMXJLUFECODSAG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 367.47, ALogP 0.16, HBA 5, HBD 0, PSA 70.16, QED 0.76
Compound (SMILES): CC(C)NC(=O)/C=C/C(=O)O
InChIKey: HPDQADRQTVTWTP-ONEGZZNKSA-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 157.17, ALogP 0.15, HBA 2, HBD 2, PSA 66.4, QED 0.57
Compound (SMILES): Cc1onc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1[N+](=O)[O-]
InChIKey: LIQBVUZFMCEFNE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 406.44, ALogP 3.44, HBA 6, HBD 0, PSA 92.72, QED 0.48
Compound (SMILES): Cc1ccccc1N=C(S)Nc1cccc2cnccc12
InChIKey: KISJSRCNQYPEQC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.4, ALogP 4.57, HBA 2, HBD 2, PSA 37.28, QED 0.41
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1
InChIKey: DXLFDHJYVMLRPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.39, ALogP 1.99, HBA 6, HBD 3, PSA 114.45, QED 0.26
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1C[S+]([O-])CC(=O)NC1CC1
InChIKey: FAOFJIOARNSROA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 336.39, ALogP 2.32, HBA 4, HBD 1, PSA 78.19, QED 0.82
Compound (SMILES): O=C(NCc1cccc(Cl)c1)C1CCC(=O)N(CCCN2CCCC2=O)C1
InChIKey: XKEABYHRZDBCRX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 391.9, ALogP 2.21, HBA 3, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): Cn1nc(C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1=O
InChIKey: CIGKESMOBDDCKM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.37, ALogP 1.84, HBA 6, HBD 1, PSA 87.78, QED 0.92