lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=NOC(=O)/C1=C/c1ccc(N(C)C)cc1
InChIKey: WGOROJCAWHZHAS-XYOKQWHBSA-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 230.27, ALogP 2.07, HBA 4, HBD 0, PSA 41.9, QED 0.58
Compound (SMILES): CCCc1ccc(OCc2nc(-c3ccc(NC(=O)c4ccco4)cc3)no2)cc1
InChIKey: FETJWCCBQMPNNW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 403.44, ALogP 5.11, HBA 6, HBD 1, PSA 90.39, QED 0.44
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2nc(N3C(=O)CCC3=O)sc2c1
InChIKey: SSFRIZZZRWDWTN-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 396.38, ALogP 3.11, HBA 7, HBD 1, PSA 122.51, QED 0.41
Compound (SMILES): COc1ccc(N(C)C(=O)CCS(=O)(=O)c2cccc3nsnc23)cc1
InChIKey: MQEJZKFPXDLFIV-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 391.47, ALogP 2.53, HBA 7, HBD 0, PSA 89.46, QED 0.64
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)C1CCCN1C(=O)c1cccs1
InChIKey: STECKYUCYHAALA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.49, ALogP 3.33, HBA 5, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): CN(C)C=O.O=C(Nc1nnn[nH]1)c1nc(O)cc(-c2ccccc2)n1
InChIKey: SYRGEOSFLHQQGA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 356.35
Compound (SMILES): CCN(CC)c1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C)c1
InChIKey: VRJQBOFPAMNNOL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 389.48, ALogP 3.09, HBA 6, HBD 1, PSA 84.55, QED 0.7
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)cc1
InChIKey: WHAFQJJWQYXNJZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 446683.6 nM (pChEMBL 3.3499999046325684)
Descriptors: MW 362.45, ALogP 2.31, HBA 5, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): COc1cc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)c(OC)cc1Cl
InChIKey: YVTBJNBOCXGZOM-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 429.97, ALogP 3.62, HBA 5, HBD 1, PSA 73.86, QED 0.64
Compound (SMILES): CCOC(=O)CSc1nc2ccccc2n2c(C)nnc12
InChIKey: LZOSVOWAEGOYNU-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.36, ALogP 2.24, HBA 7, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): COc1ccccc1-c1cc(-c2ccccc2)nc(SC(C(N)=O)c2ccccc2)c1C#N
InChIKey: YYFLWMBFSNWJJO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.55, ALogP 5.61, HBA 5, HBD 1, PSA 89, QED 0.37
Compound (SMILES): COc1cc(C(=O)Nc2ccc3oc(-c4ccc(C)c(Br)c4)nc3c2)cc(OC)c1OC
InChIKey: VTXNKTODBUZIIX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 497.35, ALogP 5.84, HBA 6, HBD 1, PSA 82.82, QED 0.36
Compound (SMILES): CC1(C)C=Cc2c(c3c(c4c(=O)c(-c5ccc(O)cc5)coc24)OC(C)(C)CC3)O1
InChIKey: FMCWKGDGAHVFMC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.46, ALogP 5.45, HBA 5, HBD 1, PSA 68.9, QED 0.58
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1
InChIKey: ZYVYVWIQNCXEAV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.4, ALogP 2.9, HBA 5, HBD 1, PSA 92.78, QED 0.71
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C(=O)Oc1ccccc1
InChIKey: YAYXFYZNQALIQW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.34, ALogP 3.71, HBA 4, HBD 0, PSA 44.12, QED 0.55
Compound (SMILES): CC(=O)NNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1
InChIKey: SJUXVKVTYZZUIS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.36, ALogP 1.5, HBA 6, HBD 2, PSA 93.09, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cccc(-c2c(-c3ccccc3)ncc3cc(F)ccc23)c1
InChIKey: RHVVROAVINWUGT-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 88700 nM (pChEMBL 4.050000190734863)
Descriptors: MW 344.35, ALogP 5.62, HBA 3, HBD 0, PSA 56.03, QED 0.36
Compound (SMILES): CN(C)Cc1ccccc1-c1nc(N(C)C)c2ccccc2n1
InChIKey: HIKCGYODTAQCSA-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 306.41, ALogP 3.42, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1
InChIKey: KZGMKLFTZNZHPY-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 476.6, ALogP 3.88, HBA 7, HBD 1, PSA 80.22, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)nc1
InChIKey: YWZVFYRLCHDERV-WEVVVXLNSA-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 272.74, ALogP 3.7, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N2CCCC2)no1
InChIKey: UGJBKHDCEZCFGG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 272.3, ALogP 2.59, HBA 4, HBD 0, PSA 55.57, QED 0.86
Compound (SMILES): Cc1oc2c(c1C(=O)Nc1cccc3ccccc13)CCCC2
InChIKey: UZIQDAOASGOPND-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.38, ALogP 4.87, HBA 2, HBD 1, PSA 42.24, QED 0.73
Compound (SMILES): O=C(NCCO)c1cccc2c1C(=O)c1ccccc1-2
InChIKey: VMFXKDUYPXWSBV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 267.28, ALogP 1.62, HBA 3, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc4c(cc32)OCCO4)cc1
InChIKey: ULLPHRJYHAWADM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.51, ALogP 4.04, HBA 7, HBD 1, PSA 95.86, QED 0.4
Compound (SMILES): CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(C)c3)cc2)CC1
InChIKey: ASGJDZRYZXJIEI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.57, ALogP 3.57, HBA 4, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): COc1ccccc1[C@@H]1C(c2ccccc2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: FJNGOCJMWKTJFT-ISKFKSNPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 520.38, ALogP 4.81, HBA 6, HBD 0, PSA 71.44, QED 0.48
Compound (SMILES): Cc1oc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2c1C(=O)c1ccc(Cl)cc1
InChIKey: HZSADKRNPPIODV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 376.71, ALogP 4.15, HBA 7, HBD 1, PSA 136.72, QED 0.41
Compound (SMILES): O=C(NNC(=O)c1cccc(Br)c1)Nc1ccc(Cl)cc1
InChIKey: HVVLYHKZESGBJF-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 368.62, ALogP 3.57, HBA 2, HBD 3, PSA 70.23, QED 0.71
Compound (SMILES): COC(=O)c1ccc(C(=O)NC(=S)Nc2nc3c(s2)CCCC3)cc1
InChIKey: URPNFSFXAOXXPP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.48, ALogP 2.94, HBA 6, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2CCCCC2)sc2c1CCCC2O
InChIKey: MEAUGNVMUAFHGV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.48, ALogP 2.72, HBA 6, HBD 2, PSA 78.87, QED 0.78
Compound (SMILES): CCOc1cc(/C=C(\C#N)C(N)=O)ccc1OS(=O)(=O)c1ccccc1
InChIKey: ZFSYIEVXIPSVIN-GXDHUFHOSA-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 372.4, ALogP 2.25, HBA 6, HBD 1, PSA 119.48, QED 0.45
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)nn1
InChIKey: MZPUELKLHCBJKX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.5, ALogP 1.81, HBA 8, HBD 3, PSA 135.2, QED 0.49
Compound (SMILES): c1ccc2c(c1)nc(NCCN1CCOCC1)c1nncn12
InChIKey: VHOUCVFJMJKOGP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.35, ALogP 1.02, HBA 7, HBD 1, PSA 67.58, QED 0.78
Compound (SMILES): O=C(Oc1ccc2c(c1)OCO2)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: HPVXZLVIXHTTLZ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  76070 nM (pChEMBL 4.11899995803833)
Descriptors: MW 470.3, ALogP 2.42, HBA 7, HBD 0, PSA 91.37, QED 0.5
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1c2ccccc2CC1C
InChIKey: HBWNTMWUYNNPLK-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 317.41, ALogP 3.14, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)C(C)(C)C
InChIKey: CPPYFSNLWMYJCD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.36, ALogP 2.76, HBA 4, HBD 2, PSA 84.27, QED 0.5
Compound (SMILES): COc1ccccc1-n1cnc2cc(NCc3cccs3)ccc21
InChIKey: HISKJIMTXSFCDZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.43, ALogP 4.71, HBA 5, HBD 1, PSA 39.08, QED 0.57
Compound (SMILES): COc1ccc(Nc2cc(C(=O)NCCCN(C)c3ccccc3)c3ccccc3n2)c(OC)c1
InChIKey: NXKNMHXCPAKIRP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 470.57, ALogP 5.25, HBA 6, HBD 2, PSA 75.72, QED 0.31
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccncc2)n1)c1ccccc1
InChIKey: REQNLCSTUZPTIR-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 296.36, ALogP 2.84, HBA 5, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): O=C(COC(=O)C1(c2ccccc2F)CCCC1)NC1CCS(=O)(=O)C1
InChIKey: DZOHGZKXOFDLFD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 383.44, ALogP 1.48, HBA 5, HBD 1, PSA 89.54, QED 0.78
Compound (SMILES): CN(C)P(=O)(Nc1ccccc1)C(Cl)(Cl)Cl
InChIKey: UJRQBMJWENMAGW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 301.54, ALogP 4.18, HBA 1, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=c1ccc(C(F)(F)F)cn1Cc1cc(=O)n2cc(Br)ccc2n1
InChIKey: PPDWQRFEDNTTNH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.15, ALogP 2.69, HBA 5, HBD 0, PSA 56.37, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)cc(C)c2C#N)cc1OC
InChIKey: VGANLMVUQOPBSN-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 359.41, ALogP 2.72, HBA 7, HBD 2, PSA 104.47, QED 0.76
Compound (SMILES): NNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccc(Br)cc1
InChIKey: DENLYTNLJZEOBE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 532.24, ALogP 4.13, HBA 4, HBD 4, PSA 96.25, QED 0.21
Compound (SMILES): Cc1cc(OCCCCN2C(=O)NC(C)(C)C2=O)ccc1[N+](=O)[O-]
InChIKey: WYQPKUAXBNHLEP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 335.36, ALogP 2.39, HBA 5, HBD 1, PSA 101.78, QED 0.36
Compound (SMILES): C=CCc1cccc(CNc2nc3ccccc3n2C(C)C)c1O
InChIKey: KVSQJRLYXTVULX-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 321.42, ALogP 4.66, HBA 4, HBD 2, PSA 50.08, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC)sc(C)c1C
InChIKey: PSFVMYIZKJMCRW-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 271.34, ALogP 2.13, HBA 5, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CCn1nnc(NC(=O)c2ccccc2Br)n1
InChIKey: ZNVUKWQNGFEQKB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.13, ALogP 1.71, HBA 5, HBD 1, PSA 72.7, QED 0.94
Compound (SMILES): Cn1c(CN2CCCCC2)nc2cc(NC(=O)c3ccc(Cl)cc3)ccc21
InChIKey: WJGHFXLZOYGTCR-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.9, ALogP 4.46, HBA 4, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCC2)c2ncccc12
InChIKey: DMERJCJHEOTUBG-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 12076 nM (pChEMBL 4.920000076293945)
Descriptors: MW 243.27, ALogP 2.74, HBA 4, HBD 0, PSA 59.27, QED 0.6
Compound (SMILES): CC1CCc2nc(N)c(C#N)c(-c3cccnc3)c2C1
InChIKey: QSYBDNXNOJIKML-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 264.33, ALogP 2.72, HBA 4, HBD 1, PSA 75.59, QED 0.86
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCCC2C(=O)Nc2ccc(-n3cnnn3)cc2)cc1
InChIKey: MTUMMMKQUSCMQL-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 2004.6 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.49, ALogP 3.42, HBA 6, HBD 2, PSA 105.04, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCC2)c2ncccc12
InChIKey: DMERJCJHEOTUBG-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 12076 nM (pChEMBL 4.920000076293945)
Descriptors: MW 243.27, ALogP 2.74, HBA 4, HBD 0, PSA 59.27, QED 0.6
Compound (SMILES): COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1cccs1
InChIKey: LGMVAZUJXKIMMZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine 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)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 396.47, ALogP 4.2, HBA 5, HBD 2, PSA 76.66, QED 0.63
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnnn1C
InChIKey: REVJINPNIJEZIE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.49, ALogP 2.85, HBA 9, HBD 1, PSA 99, QED 0.48
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]c(-c3ccco3)nc2c1)c1ccccc1
InChIKey: RDYSMAMFZRKYAK-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.38, ALogP 3.62, HBA 4, HBD 2, PSA 87.99, QED 0.59
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: HCFNVMKEOPZLBL-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 469.5, ALogP 3.85, HBA 7, HBD 2, PSA 111.28, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(O)n2)cc1
InChIKey: DZDATXSRPCXDQF-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.3, ALogP 3.89, HBA 4, HBD 1, PSA 70.05, QED 0.77
Compound (SMILES): O=C(N/C(=C/c1cccc(Br)c1)c1nc(S)n[nH]1)c1ccccc1
InChIKey: OZKRGJQUQCJBGZ-GXDHUFHOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.29, ALogP 3.78, HBA 4, HBD 3, PSA 70.67, QED 0.58
Compound (SMILES): CCCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)s1
InChIKey: KTHRYUDJDPXKKD-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family B member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP58
Assay: PubChem BioAssay. Dose Response of Flow Cytometric HTS Screen for inhibitors of the ABC transporter ABCB6 for Cherry Pick02. (Class of assay: confirmatory) 
Measurement: EC50  60590 nM (pChEMBL 4.2179999351501465)
Descriptors: MW 451.96, ALogP 3.47, HBA 8, HBD 1, PSA 114.8, QED 0.55
Compound (SMILES): CN(C)c1ccc(-c2nnc(-c3cccs3)o2)cc1
InChIKey: ZWZJQNSDEXBTRV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 271.35, ALogP 3.53, HBA 5, HBD 0, PSA 42.16, QED 0.73
Compound (SMILES): Clc1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: YZVOFVFKOCNLTQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.77, ALogP 4.21, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): O=C(/C=C/Nc1ccc(F)cc1F)c1cccs1
InChIKey: XZRBCJDNOUFWJB-AATRIKPKSA-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 = 2375.6 nM (pChEMBL 5.619999885559082)
Descriptors: MW 265.28, ALogP 3.83, HBA 3, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): Clc1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1
InChIKey: KFJASEXBKKIZPU-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.77, ALogP 4.21, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(Br)cc21.Cl
InChIKey: UPPVUPVMESYBQL-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 12580 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.26, ALogP 1.31, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): COCCCN1C(=O)/C(=C\c2nc(C#N)c(Nc3ccc(C)cc3)o2)SC1=S
InChIKey: XGZJVDDFXOWPGS-XNTDXEJSSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 414.51, ALogP 3.84, HBA 8, HBD 1, PSA 91.39, QED 0.42
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(N)=S)c(=N)n(CCCOC(C)C)c3nc12
InChIKey: JFJKOXCNABRWKZ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.49, ALogP 1.89, HBA 7, HBD 2, PSA 98.4, QED 0.38
Compound (SMILES): c1ccc2c(c1)NC1(CCCCC1)n1c-2nc2ccccc21
InChIKey: KUXGAUKKKSACNW-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.38, ALogP 4.75, HBA 3, HBD 1, PSA 29.85, QED 0.65
Compound (SMILES): N#Cc1ccc(CSc2nnc(NC(=O)c3ccc4ncsc4c3)s2)cc1
InChIKey: HAHNOMZYNFFBHE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.52, ALogP 4.56, HBA 8, HBD 1, PSA 91.56, QED 0.38
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CSc3nc4ccccc4s3)n2)cc1
InChIKey: DIVSEVVHTAMUHI-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 380.5, ALogP 4.41, HBA 8, HBD 2, PSA 89.61, QED 0.5
Compound (SMILES): CC1Cc2cc(-c3csc(NC(=O)Cc4cccs4)n3)ccc2N1S(C)(=O)=O
InChIKey: VHTWQMIWARETAV-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 = 30469 nM (pChEMBL 4.519999980926514)
Descriptors: MW 433.58, ALogP 3.76, HBA 6, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccccc1Cl
InChIKey: SHJYNUFRPBPURH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.73, ALogP 4.42, HBA 5, HBD 3, PSA 96.3, QED 0.26
Compound (SMILES): O=c1ccc2cc3c4c(c2o1)CCCN4CCC3
InChIKey: MZSOXGPKUOAXNY-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 12639 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.29, ALogP 2.49, HBA 3, HBD 0, PSA 33.45, QED 0.66
Compound (SMILES): CS(=O)(=O)c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1
InChIKey: UCUCHEUQKVFIMZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.2, ALogP -0.23, HBA 7, HBD 0, PSA 130.25, QED 0.41
Compound (SMILES): O=C(/C=C/N1CCOCC1)c1coc2ccccc12
InChIKey: AMPGXWQCSNUDAK-AATRIKPKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to NT647 dye labeled recombinant human IDO1 (1 to 403 residues) by microscale thermophoresis method
Measurement: Kd = 147000 nM (pChEMBL 3.8299999237060547)
Descriptors: MW 257.29, ALogP 2.46, HBA 4, HBD 0, PSA 42.68, QED 0.63
Compound (SMILES): CCc1cc(-c2[nH]nc(C)c2Oc2ccc(C(C)C)cc2)c(O)cc1O
InChIKey: PULYOCOYJBOTCL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.43, ALogP 5.27, HBA 4, HBD 3, PSA 78.37, QED 0.58
Compound (SMILES): C=CCn1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21
InChIKey: HUOKONIPNSYRAG-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.41, ALogP 2.26, HBA 6, HBD 2, PSA 95.06, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)nc1
InChIKey: DSUWJHNGFNVBJP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.39, ALogP 4.76, HBA 4, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): O=C1/C(=C\c2cccc(O)c2O)SC(=S)N1Cc1ccccc1
InChIKey: ONAZKRHHQUOXCZ-NTEUORMPSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 13397 nM (pChEMBL 4.869999885559082)
Descriptors: MW 343.43, ALogP 3.5, HBA 5, HBD 2, PSA 60.77, QED 0.51
Compound (SMILES): CNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)c1=N
InChIKey: WDXKKHCTSLAHPJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.37, ALogP 1.38, HBA 6, HBD 2, PSA 92.25, QED 0.7
Compound (SMILES): C/C=C/Cn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ZXTUFZXGGINDRX-ONEGZZNKSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2334, AID2335, AID2799]
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 376.87, ALogP 2.95, HBA 6, HBD 1, PSA 72.68, QED 0.55
Compound (SMILES): NC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1ccco1
InChIKey: CHERUBJRJGWGFE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.38, ALogP 3.28, HBA 4, HBD 2, PSA 85.33, QED 0.75
Compound (SMILES): COc1ccc(Cn2c(/C=C/c3ccccc3)nc3ccccc32)cc1
InChIKey: RKUCORTZMBHNKW-DTQAZKPQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.43, ALogP 5.26, HBA 3, HBD 0, PSA 27.05, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(-c4cccs4)c(C#N)c(N)nc32)cc1
InChIKey: PXJQOVXFOOJUGE-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 345.43, ALogP 4.22, HBA 6, HBD 1, PSA 80.52, QED 0.59
Compound (SMILES): Cn1cccc1C(=O)OCc1csc(-c2ccccc2)n1
InChIKey: SWGLEZWLVBJBAG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 298.37, ALogP 3.51, HBA 5, HBD 0, PSA 44.12, QED 0.69
Compound (SMILES): C=CCc1cc(C)ccc1OCC(O)CN1CCN(c2ccccc2)CC1
InChIKey: WDYIXLPYUNDXQP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.51, ALogP 3.29, HBA 4, HBD 1, PSA 35.94, QED 0.73
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(OC)cc12
InChIKey: STFNAPXAWAEXNC-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12950 nM (pChEMBL 4.889999866485596)
Descriptors: MW 458.4, ALogP 4.78, HBA 4, HBD 1, PSA 46.5, QED 0.53
Compound (SMILES): O=C(C=C1SCCS1)/C=C/c1ccco1
InChIKey: NNAYSEVTPCELNP-ONEGZZNKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 238.33, ALogP 3.18, HBA 4, HBD 0, PSA 30.21, QED 0.76
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccc(Cl)cc2)=C(N2CCCCC2)C(=O)c2ccccc21
InChIKey: FAMXMLGWWRDVLL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  11409 nM (pChEMBL 4.942999839782715)
Descriptors: MW 430.91, ALogP 3.4, HBA 5, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): COc1ccc2ccccc2c1C(O)c1nccn1C
InChIKey: YEHUPQKRHHAPKB-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.32, ALogP 2.66, HBA 4, HBD 1, PSA 47.28, QED 0.79
Compound (SMILES): CC(=O)Nc1cccc(OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1
InChIKey: AZKLAVZPMHYNOT-BKUYFWCQSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.45, ALogP 3.9, HBA 4, HBD 1, PSA 58.64, QED 0.82