lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=C/C(=O)O)/C=C/c1ccc(Cl)o1
InChIKey: CMGZBBDULSFUFW-OBJMPXFKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 212.63, ALogP 2.98, HBA 2, HBD 1, PSA 50.44, QED 0.62
Compound (SMILES): CCCCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@H]1Cc1ccccc1
InChIKey: KKSTZBSXUXIFAN-UOBFLOMHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 542.7, ALogP 6.88, HBA 3, HBD 0, PSA 49.85, QED 0.2
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1
InChIKey: NWSJRKVKWADPHV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.92, ALogP 2.5, HBA 6, HBD 2, PSA 108.05, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc(C#N)c(SCC(=O)NCCc3ccccc3)n2)cc1OC
InChIKey: GHGKYFCBXYVKHH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.53, ALogP 4.09, HBA 6, HBD 1, PSA 84.24, QED 0.51
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)CCCOc1cc(C)ccc1C
InChIKey: ANSJSFBFBXWGFN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.39, ALogP 4.02, HBA 5, HBD 1, PSA 90.7, QED 0.44
Compound (SMILES): Cc1cc(C(F)(F)F)n(-c2nc(C(=O)NN)cs2)n1
InChIKey: GZHTVWFTWSVNFD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 291.26, ALogP 1.26, HBA 6, HBD 2, PSA 85.83, QED 0.5
Compound (SMILES): COCc1cc(O)nc(N2CCN(c3ccccc3OC)CC2)n1
InChIKey: DNYKCWFBBANUID-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 330.39, ALogP 1.66, HBA 7, HBD 1, PSA 70.95, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCC(=O)N2CCCc3ccccc32)cc1
InChIKey: NJSDXBRXMJVKOD-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 366.42, ALogP 2.25, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(/C)NCCN2CCCCC2)C1=O
InChIKey: KQZGORUFIAPBMU-BUHFOSPRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.44, ALogP 1.21, HBA 5, HBD 2, PSA 81.75, QED 0.54
Compound (SMILES): COc1cc(NC(=O)CSc2nc3[nH]cnc(N)c-3n2)c(C(=O)O)cc1OC
InChIKey: BTEXHLUVOIIGSA-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 = 30267 nM (pChEMBL 4.519999980926514)
Descriptors: MW 404.41, ALogP 1.33, HBA 9, HBD 4, PSA 165.34, QED 0.42
Compound (SMILES): O=C(NN=C(S)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1Cl
InChIKey: QURGAZDGMITPFZ-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 408.23, ALogP 5.05, HBA 2, HBD 3, PSA 53.49, QED 0.29
Compound (SMILES): CC(C)CCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: BNMHIXQQVOUKIS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.48, ALogP 3.12, HBA 6, HBD 2, PSA 95.06, QED 0.68
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccccc1O
InChIKey: RAMDEYBXJWGGCT-GHRIWEEISA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.51, ALogP 4.01, HBA 5, HBD 2, PSA 69.64, QED 0.44
Compound (SMILES): COc1ccccc1N=C(S)N(CCc1c(C)[nH]c2ccccc12)Cc1cccs1
InChIKey: JQDALROOSBSFGT-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 435.62, ALogP 6.21, HBA 3, HBD 2, PSA 40.62, QED 0.21
Compound (SMILES): COc1ccc(OC)c(NC(=O)CS(=O)(=O)c2ccccc2)c1
InChIKey: MDPOEJHOHYIHPR-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 335.38, ALogP 2.12, HBA 5, HBD 1, PSA 81.7, QED 0.87
Compound (SMILES): COc1ccccc1/C=C/C(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: OCFPLDNHAULRMM-BUHFOSPRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.53, ALogP 3.6, HBA 5, HBD 2, PSA 96.86, QED 0.69
Compound (SMILES): NNC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1cccnc1
InChIKey: RKPYDZVMSQNRMZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.31, ALogP 2.98, HBA 5, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)O
InChIKey: WEMWRUWLBLFBAD-INIZCTEOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.43, ALogP 2.06, HBA 3, HBD 3, PSA 81.67, QED 0.74
Compound (SMILES): Cl.NC(=O)C1CCN(C(c2ccccc2F)c2nnnn2Cc2ccco2)CC1
InChIKey: FUCGYFMTHHJCEB-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 384.42, ALogP 1.74, HBA 7, HBD 1, PSA 103.07, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1C(=O)O
InChIKey: FTBSRFLZBDZZAK-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 345.37, ALogP 1.32, HBA 5, HBD 3, PSA 130, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C(=O)NCCc2ccccn2)C(C)C)cc1
InChIKey: MHRHVVPPTSOHAW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 391.49, ALogP 1.75, HBA 5, HBD 2, PSA 97.39, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NC3CCCC3)C(C)C)CC2)cc1
InChIKey: BKEPYSLBCMKTLF-NRFANRHFSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 465.62, ALogP 2.3, HBA 5, HBD 2, PSA 104.81, QED 0.61
Compound (SMILES): CCOc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(OC)cc2)cc1OCC
InChIKey: DGWDDXUPGCHTGM-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 435.54, ALogP 3.02, HBA 6, HBD 1, PSA 90.93, QED 0.55
Compound (SMILES): COCCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(C)c(C)c1
InChIKey: ZTZKWCITRGPQAN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.49, ALogP 2.21, HBA 5, HBD 2, PSA 100.63, QED 0.58
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)CC1
InChIKey: KTWQPIDDOPALJL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.58, ALogP 0.08, HBA 7, HBD 0, PSA 108.93, QED 0.57
Compound (SMILES): O=C(COC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1
InChIKey: PTCJEQBJDABWCV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.14, ALogP 3.43, HBA 4, HBD 0, PSA 56.26, QED 0.64
Compound (SMILES): CC(=O)CC(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: LNLCKGRDHSAZSG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 333.37, ALogP 3.09, HBA 5, HBD 0, PSA 94.35, QED 0.6
Compound (SMILES): CCSC1=NCCN1S(=O)(=O)c1ccccc1
InChIKey: IOZUMVUBRQQLIT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 270.38, ALogP 1.8, HBA 4, HBD 0, PSA 49.74, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: HFPVZPNLMJDJFB-LBPRGKRZSA-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 277.32, ALogP 2.43, HBA 3, HBD 1, PSA 66.84, QED 0.86
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: YDLBZBGMPDONSY-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 297.38, ALogP 2.34, HBA 3, HBD 1, PSA 74.68, QED 0.93
Compound (SMILES): Cc1ccc(-n2nnnc2SCc2ccc(C(=O)O)cc2)cc1C
InChIKey: PUXNRYAASFLXJO-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 340.41, ALogP 3.27, HBA 6, HBD 1, PSA 80.9, QED 0.72
Compound (SMILES): CCc1ccccc1N=C(S)N1CCN(c2ccccn2)CC1
InChIKey: IBIIGHMTVUQPOA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.47, ALogP 3.38, HBA 3, HBD 1, PSA 31.73, QED 0.53
Compound (SMILES): Cc1cccc(-n2nnnc2-c2cnccc2C(F)(F)F)c1C
InChIKey: BNFORNHBGUGGLU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.29, ALogP 3.36, HBA 5, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): Cc1nc2c(=O)n(C)c(=O)n(C)c2nc1Cl
InChIKey: NFFGFYRLRNSHSV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 240.65, ALogP -0.01, HBA 6, HBD 0, PSA 69.78, QED 0.65
Compound (SMILES): CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1c(Cl)cccc1Cl
InChIKey: PIKNGVJZUILGDT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.23, ALogP 4.69, HBA 4, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): COc1cccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1OCc1cccc(C(=O)O)c1
InChIKey: RNEXYVCGGGLVIO-HYARGMPZSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 515.52, ALogP 3.81, HBA 6, HBD 3, PSA 134.27, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)CC1
InChIKey: ZLNGNCMUGSEXNQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.58, ALogP 3.17, HBA 7, HBD 1, PSA 117.87, QED 0.58
Compound (SMILES): O=C1NC(=S)N(CCC2=CCCCC2)C(=O)/C1=C/NCc1cccnc1
InChIKey: GIPWOJMWKWMDPY-DTQAZKPQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.48, ALogP 2.19, HBA 5, HBD 2, PSA 74.33, QED 0.35
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: GPUZGMZMKUODHR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.49, ALogP 3.35, HBA 6, HBD 2, PSA 97.39, QED 0.63
Compound (SMILES): Cc1ccc(-c2nc(C3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)no2)cc1
InChIKey: YCWWEMQMQSKMRR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.47, ALogP 4.63, HBA 5, HBD 0, PSA 76.3, QED 0.58
Compound (SMILES): Cc1ccc(N2CCN(CCc3nc4cc(NC(=O)c5ccco5)ccc4n3C)CC2)cc1
InChIKey: NILACXQOPZTKMT-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 443.55, ALogP 4.09, HBA 6, HBD 1, PSA 66.54, QED 0.49
Compound (SMILES): COCc1cc(C)nc(SCC(=O)Nc2cccc(C)c2C)c1C#N
InChIKey: SSECRLOUEGFVTQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 355.46, ALogP 3.76, HBA 5, HBD 1, PSA 75.01, QED 0.8
Compound (SMILES): Cc1ccnc2nc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)o3)nn12
InChIKey: YLNUILOQSHSOMU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.75, ALogP 2.39, HBA 8, HBD 1, PSA 111.1, QED 0.6
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCCN(c2nc3ccccc3s2)C1
InChIKey: RHVUWIIHNZIAMU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.46, ALogP 3.88, HBA 6, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): COCc1cc(OC)nc(-c2csc(C)n2)n1
InChIKey: OEBBYVLEWBRGRY-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 251.31, ALogP 2.06, HBA 6, HBD 0, PSA 57.13, QED 0.83
Compound (SMILES): O=C(CCC1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1)NCc1ccccc1F
InChIKey: GHKJVPAGWKCCEG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 426.49, ALogP 3.55, HBA 4, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): CC1=C(C#N)C(NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1
InChIKey: LPUAUDYMPLRLLO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.69, ALogP 2.3, HBA 3, HBD 2, PSA 81.99, QED 0.86
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2F)cc1
InChIKey: SVBVEJQEIAUBIN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.35, ALogP 2.47, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: YXQUYZKUUZAUSP-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 388.32, ALogP 3.01, HBA 3, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CC(C)(C)C1CCC2(CC1)C(C#N)=C(SCC(=O)Nc1ccccc1)NC(=O)C2C#N
InChIKey: NFLUXWGKDFCODQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.58, ALogP 4.59, HBA 5, HBD 2, PSA 105.78, QED 0.72
Compound (SMILES): Cc1noc(C)c1COc1cccc(C(=O)NC(C)(C)C)c1
InChIKey: UCQIKPKZZVEBNO-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 302.37, ALogP 3.4, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): COc1ccc(C(c2ccc(OC)c(OC)c2)c2ccc(C)o2)cc1
InChIKey: ZMTNHIWTYNXBAI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.4, ALogP 4.79, HBA 4, HBD 0, PSA 40.83, QED 0.65
Compound (SMILES): Cc1ccc(-n2nc(C)c(=O)c(-c3ccccc3)c2NC(=O)C(C)C)cc1
InChIKey: AVTXORKAHBWERZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 4.11, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): CN(C)N1C(N)=C(C#N)C(c2cccs2)C2=C1CC(C)(C)CC2=O
InChIKey: ZMBFYTOJFYKXFM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.47, ALogP 2.96, HBA 6, HBD 1, PSA 73.36, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3cnccn3)CC2)cc1Cl
InChIKey: GAEYHGFYHXRLLR-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 346.82, ALogP 2.99, HBA 5, HBD 1, PSA 67.35, QED 0.92
Compound (SMILES): O=c1c2ccccc2nc(N2CCCC2)n1-c1ccccc1
InChIKey: UWQRDRRBZAANQA-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 291.35, ALogP 2.99, HBA 4, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): COc1ccc(Cn2c(C)c(C)c(C#N)c2NC(=O)Nc2ccccc2)cc1
InChIKey: YKWYEWZJBSACMS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.44, ALogP 4.68, HBA 4, HBD 2, PSA 79.08, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1C#N
InChIKey: BLJNBHJAIHCKEO-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 332.37, ALogP 4.71, HBA 4, HBD 0, PSA 73.36, QED 0.53
Compound (SMILES): COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)c1
InChIKey: RTPBXNWLSULTHQ-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 430.49, ALogP 1.95, HBA 7, HBD 1, PSA 114.63, QED 0.64
Compound (SMILES): COc1ccccc1-c1nnc(N(C)C(=O)C2CCCO2)s1
InChIKey: ZZFIBQYYSQSOJY-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 319.39, ALogP 2.36, HBA 6, HBD 0, PSA 64.55, QED 0.87
Compound (SMILES): CC1CCCCN1C(S)=Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: QBTODUNLTRQZEK-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 370.52, ALogP 3.91, HBA 4, HBD 1, PSA 50.49, QED 0.47
Compound (SMILES): Br.Clc1ccc(-c2cn3cc(Br)ccc3n2)cc1Cl
InChIKey: JVDNJCGKHVJKGJ-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 342.02, ALogP 5.07, HBA 2, HBD 0, PSA 17.3, QED 0.6
Compound (SMILES): NC(=O)c1cc(S(=O)(=O)NCCCc2ccccc2)cs1
InChIKey: QBRQAWQDERBIMV-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 324.43, ALogP 1.76, HBA 4, HBD 2, PSA 89.26, QED 0.76
Compound (SMILES): CN(c1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)S(=O)(=O)c1cccs1.Cl
InChIKey: VANJIILVYOKGNS-SZKNIZGXSA-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 511.67, ALogP 3.81, HBA 6, HBD 0, PSA 70.16, QED 0.44
Compound (SMILES): Cc1c(C(=O)NCCc2ccccc2)oc2ccccc12
InChIKey: JVCPSZQKSNVHKC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 279.34, ALogP 3.71, HBA 2, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): Cc1nc(O)nc(O)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccco2)C1
InChIKey: HYQZBEVISDBKSK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.43, ALogP 0.51, HBA 8, HBD 3, PSA 145.86, QED 0.66
Compound (SMILES): O=C(N=Nc1c(O)[nH]c2ccccc12)c1ccc(CN2CCOCC2)cc1
InChIKey: WJVARJRPLXISRE-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 364.41, ALogP 3.63, HBA 5, HBD 2, PSA 90.28, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(ncn2Cc2cccc(Cl)c2)n(C)c1=O
InChIKey: HCNFLMYHWULFFT-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 304.74, ALogP 1.14, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCCSc1nc[nH]n1
InChIKey: ACUPQPGUHKDMKN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.39, ALogP 2.74, HBA 5, HBD 1, PSA 78.95, QED 0.44
Compound (SMILES): Cn1c(=O)c(Cc2ccccc2)c(O)c2ccccc21
InChIKey: OHIJOFZMPLWASO-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 265.31, ALogP 2.83, HBA 3, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): c1ccc(OCc2nnc3sc(-c4cccs4)nn23)cc1
InChIKey: RYGAQRGPWLULQR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.39, ALogP 3.49, HBA 7, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccnc2)c1C
InChIKey: ITCOBCCPEGDMTL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 241.29, ALogP 3.34, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)c2cccnc2C(=O)Nc2ccc(C)cc2)cc1
InChIKey: ZQARKRXBMJQCRF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.4, ALogP 4.2, HBA 3, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): CCCCN(C)C(=O)c1cc2c(Cl)nc3ccccc3c2s1
InChIKey: PBIVRIXECNRTPQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.86, ALogP 4.98, HBA 3, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): Cl.O=C(N1CCN(Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: OVYKSIFZKRLUFV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.5, ALogP 3.55, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Oc1ncccc1-c1nc2ccccc2n1Cc1cccc(Cl)c1
InChIKey: UJGMYJBVBUFOLE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 335.79, ALogP 4.51, HBA 4, HBD 1, PSA 50.94, QED 0.6
Compound (SMILES): Oc1ccccc1-c1nc2ccccc2nc1-c1ccccc1
InChIKey: WYAVXXXJEGLNFR-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 298.35, ALogP 4.67, HBA 3, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): Clc1ccc(Nc2ncnc3ccc(Br)cc23)cc1
InChIKey: CJFDGMGNXVBYEQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.6, ALogP 4.79, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): O=S(=O)(NCc1cc(-c2ccccc2)no1)c1ccc(Cl)cc1
InChIKey: JUFATMMTPVJXSU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 348.81, ALogP 3.47, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): CC(C)C(=O)Nc1c(-c2ccc(Cl)cc2)c(=O)c2ccccc2n1C
InChIKey: FCMJXDJPWLFDHC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.84, ALogP 4.45, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): CC(CCn1cccn1)NC(=O)c1cc(COc2ccc(F)cc2F)on1
InChIKey: WMOHHZDTARPRNL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.36, ALogP 2.94, HBA 6, HBD 1, PSA 82.18, QED 0.65
Compound (SMILES): Cc1ccc(N=C(S)NCc2ccc3c(c2)cc(C)n3C)c(C)c1
InChIKey: QXUCIIVALVRQND-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.49, ALogP 4.81, HBA 2, HBD 2, PSA 29.32, QED 0.4
Compound (SMILES): CC(C)(C)C(=O)NC(=S)Nc1ccccc1F
InChIKey: MCTPESOXPZCUJW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.33, ALogP 2.68, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): CCOc1ccc(OCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: LGWBYGSBDPFLKJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 511, ALogP 2.58, HBA 7, HBD 0, PSA 102.45, QED 0.45
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccc2c(c1)OCO2
InChIKey: QKYDYUIEXVGIPW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 397.43, ALogP 3.97, HBA 7, HBD 0, PSA 66.24, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIKey: JQOLIMZTOZQKFO-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 466.56, ALogP 3.06, HBA 5, HBD 1, PSA 92.78, QED 0.49
Compound (SMILES): CC(=O)N1CC(=O)N=C1SCC(=O)Nc1nc(C)c(-c2ccccc2)s1
InChIKey: IYYCBQMKULNQTQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.47, ALogP 2.53, HBA 6, HBD 1, PSA 91.73, QED 0.87
Compound (SMILES): COc1cc(N=C(S)Nc2ccc(Br)cc2Cl)c(OC)cc1Cl
InChIKey: IDQGBIVWYOAXPE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.16, ALogP 5.8, HBA 3, HBD 2, PSA 42.85, QED 0.36
Compound (SMILES): Cn1c(SCC(=O)Nc2ccc3c[nH]nc3c2)nnc1-c1cnccn1
InChIKey: ZZDZMCCUDSKBHJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.41, ALogP 1.88, HBA 8, HBD 2, PSA 114.27, QED 0.52
Compound (SMILES): CCc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: KJQLXHTWKJPHSY-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 427.53, ALogP 4, HBA 5, HBD 1, PSA 92.51, QED 0.62
Compound (SMILES): O=C(OCn1nnc2ccccc2c1=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: DLZPUDJBGXLEHN-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 411.37, ALogP 1.35, HBA 10, HBD 0, PSA 129.69, QED 0.35
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2ccco2)c(NC(=O)c2ccco2)c1
InChIKey: ORDGTUOCHROOLP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.29, ALogP 3.08, HBA 5, HBD 3, PSA 121.78, QED 0.66
Compound (SMILES): COc1cc(CNn2c(C)nnc2S)cc(Cl)c1OCc1ccccc1
InChIKey: RJPGSFKBCXXZOD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 390.9, ALogP 3.86, HBA 7, HBD 2, PSA 61.2, QED 0.6
Compound (SMILES): COCCN(C(S)=Nc1ccc(C)cc1)C(C)c1ccco1
InChIKey: SRPYFKYTLHFYCW-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 318.44, ALogP 4.21, HBA 3, HBD 1, PSA 37.97, QED 0.49