lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(/C=C/c2nc(O)c3cnn(-c4ccccc4)c3n2)c1
InChIKey: ULTRGZWWFOUMRD-ZHACJKMWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.37, ALogP 3.7, HBA 6, HBD 1, PSA 73.06, QED 0.61
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2F)cnn1-c1ccccc1
InChIKey: ZJOHXXAFCSCQRU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.32, ALogP 3.57, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COc1ccc(C(=O)NCc2cn3ccccc3n2)cc1
InChIKey: UBACLDOMLDNRFR-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 281.31, ALogP 2.27, HBA 4, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Oc1ccccc1
InChIKey: SBZUPWOCVDOWPP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 279.3, ALogP 3.34, HBA 5, HBD 0, PSA 57.13, QED 0.73
Compound (SMILES): CC1CCCN(c2cc3c(cc2[N+](=O)[O-])C(=O)N(c2ccccc2)C3=O)C1
InChIKey: IRYDABWQNYLSGI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 365.39, ALogP 3.63, HBA 5, HBD 0, PSA 83.76, QED 0.47
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NNC(=O)c3cccnc3)C2=O)cc1
InChIKey: DYCNETFBXMYCAD-WJDWOHSUSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 426.52, ALogP 2.44, HBA 6, HBD 2, PSA 91.4, QED 0.43
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2ccccc2C(=O)O)o1)c1c(C)n[nH]c1O
InChIKey: CAWIUJLJCIJYAF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.39, ALogP 3.3, HBA 6, HBD 5, PSA 148.26, QED 0.35
Compound (SMILES): CCOC(=O)CSc1nnc2c(n1)C1(C)CCC2C1(C)C
InChIKey: ZNMKSGIVCSDKRG-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 307.42, ALogP 2.7, HBA 6, HBD 0, PSA 64.97, QED 0.63
Compound (SMILES): CCc1ccc(OC(=O)c2ccn(CC)n2)cc1
InChIKey: GIRBITWNUIONTP-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 244.29, ALogP 2.68, HBA 4, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCn2ccnc2)cc1
InChIKey: BYYVYSBXXMEQDK-RGEXLXHISA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 394.43, ALogP 2.46, HBA 6, HBD 2, PSA 98.39, QED 0.43
Compound (SMILES): CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3nc2O)OCCO4)cc1
InChIKey: TWBOIEJZLRDSDV-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 524.64, ALogP 3.64, HBA 8, HBD 2, PSA 88.55, QED 0.43
Compound (SMILES): CC(C)CC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: LOEOQRCXTTWFGW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.59, ALogP 3.14, HBA 6, HBD 1, PSA 101.62, QED 0.56
Compound (SMILES): COCCCN=C(S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIKey: USXULQFZBJCRHV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.54, ALogP 3.39, HBA 5, HBD 1, PSA 40.96, QED 0.35
Compound (SMILES): Cc1cccc(OP(=O)(Oc2cccc(C)c2)OC(c2ccccc2)C(F)(F)F)c1
InChIKey: BUHMPMCPHRPNBN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.37, ALogP 7.19, HBA 4, HBD 0, PSA 44.76, QED 0.37
Compound (SMILES): N#C/C(C(=O)NCCc1ccccc1)=C1/N=C(NC(=O)c2cccs2)c2ccccc21
InChIKey: QPMOBQRBOZBIKO-VZCXRCSSSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 426.5, ALogP 3.53, HBA 5, HBD 2, PSA 94.35, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1
InChIKey: CLDXLRRETAFXDQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.36, ALogP 3.14, HBA 6, HBD 1, PSA 102.2, QED 0.57
Compound (SMILES): Cc1ccc(SCc2nc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: VIYLMQDAPVRMRG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.95, ALogP 5.93, HBA 4, HBD 1, PSA 46.92, QED 0.39
Compound (SMILES): Oc1ccccc1-c1nnc(S)n1Cc1ccco1
InChIKey: QXSDNFDKXSETTF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.32, ALogP 2.58, HBA 6, HBD 2, PSA 64.08, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2ccc(Br)o2)cc1C
InChIKey: JHPZFNSQFYWHNU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.17, ALogP 3.7, HBA 4, HBD 0, PSA 56.51, QED 0.63
Compound (SMILES): Cc1ccc(C)c(-c2cc(C(=O)Nc3cccnc3)c3ccccc3n2)c1
InChIKey: CFZVWVAFEGLKOB-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 353.43, ALogP 5.17, HBA 3, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): Cc1ccc2cccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c2n1
InChIKey: YIGHSKMMVNVMDG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 385.46, ALogP 3.19, HBA 4, HBD 0, PSA 53.51, QED 0.69
Compound (SMILES): CCOC(=O)c1oc2nc(C(C)C)c3c(c2c1N)CC(C)(C)OC3
InChIKey: ZBFQWDHRWPXTRT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.4, ALogP 3.56, HBA 6, HBD 1, PSA 87.58, QED 0.86
Compound (SMILES): COc1ccccc1CCNC(=O)c1ccc2[nH]cnc2c1
InChIKey: VIAZVBQHRLJXRQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.34, ALogP 2.54, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cncc(Br)c1
InChIKey: DJUZSLUQWIGRGM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 421.32, ALogP 2.81, HBA 5, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): c1ccc(-c2cc(-c3nnco3)c3ccccc3n2)nc1
InChIKey: CLYWTEGKWIUWFK-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 274.28, ALogP 3.35, HBA 5, HBD 0, PSA 64.7, QED 0.56
Compound (SMILES): CC(OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: VRWBZUHLJYIULO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.4, ALogP 1.52, HBA 8, HBD 1, PSA 108.75, QED 0.64
Compound (SMILES): Cc1cc(C)n2c(SCC(=O)Nc3cc(C)on3)nnc2n1
InChIKey: OBHJZNFONSLIFI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.36, ALogP 1.77, HBA 8, HBD 1, PSA 98.21, QED 0.73
Compound (SMILES): O=Cc1c(Sc2ccccn2)nc2ccccn2c1=O
InChIKey: ZUTOVWCJVVTINJ-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 283.31, ALogP 2.05, HBA 6, HBD 0, PSA 64.33, QED 0.54
Compound (SMILES): Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCCC(C)C3)n2)cc1C
InChIKey: FJFRNNAMVQHDJS-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 356.43, ALogP 3.56, HBA 7, HBD 2, PSA 110.21, QED 0.64
Compound (SMILES): COc1ccc(C(C(O)C(=O)c2c[nH]c3ccccc23)N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIKey: ZFUSJNZPDOANGH-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 485.58, ALogP 4.29, HBA 6, HBD 2, PSA 78.03, QED 0.36
Compound (SMILES): Cc1ccc(-c2nc3cc(N4C(=O)c5ccccc5C4=O)ccc3[nH]2)o1
InChIKey: GDZNNEUTRKXOIN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.34, ALogP 3.93, HBA 4, HBD 1, PSA 79.2, QED 0.56
Compound (SMILES): O=C(O)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1
InChIKey: LTLJSCLASHJQEJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.22, ALogP 2.67, HBA 4, HBD 3, PSA 91.32, QED 0.71
Compound (SMILES): CC(C)C1N(C(=N)S)N=CC1(C)C
InChIKey: ACLXSFDBMAOJCS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 199.32, ALogP 2.2, HBA 2, HBD 2, PSA 39.45, QED 0.38
Compound (SMILES): O=C(CCC1CCCC1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: HPDSHQFWGQFCTE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.39, ALogP 2.53, HBA 3, HBD 0, PSA 53.76, QED 0.86
Compound (SMILES): COC(Cn1c2c(c3cc(C)ccc31)CCCC2NCc1ccccc1)OC.CS(=O)(=O)O
InChIKey: YFGHLYUEGXSKJT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.52, ALogP 4.74, HBA 4, HBD 1, PSA 35.42, QED 0.6
Compound (SMILES): O=C(O)/C=C/c1cnn(-c2ccccc2)c1
InChIKey: KCURVTCIOHHDNT-VOTSOKGWSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 214.22, ALogP 1.97, HBA 3, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: PANVKJKOGRXAOX-CMDGGOBGSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 310.35, ALogP 2.28, HBA 3, HBD 0, PSA 53.76, QED 0.82
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)/C=C/c1ccccc1
InChIKey: BMLBNEIPBWFPTD-VAWYXSNFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 261.32, ALogP 4.37, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc(OC)c1
InChIKey: YUBWCSIZRFPAHI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.45, ALogP 2.27, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): Cc1cccc(-n2nc3c4c(ccc3c2O)C(=O)c2ccccc2C4=O)c1
InChIKey: WPZXWOYUXOWULI-UHFFFAOYSA-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 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 354.37, ALogP 3.81, HBA 5, HBD 1, PSA 72.19, QED 0.5
Compound (SMILES): COc1ccc(-n2c(SC)nc3ccccc3c2=O)cc1
InChIKey: MWPQQHBDGKZIHO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 298.37, ALogP 3.12, HBA 5, HBD 0, PSA 44.12, QED 0.55
Compound (SMILES): Cc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccnc2)cc1C
InChIKey: ZRDIMGZPSNNFQF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.95, ALogP 4.46, HBA 3, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): COc1cc(C(=O)NNc2nc3cc4c(cc3s2)OCO4)cc(OC)c1OC
InChIKey: ZYHRZFGKGMNSFL-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 403.42, ALogP 2.81, HBA 9, HBD 2, PSA 100.17, QED 0.61
Compound (SMILES): O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1O
InChIKey: GLKCEJUEPUDXGU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 6666 nM (pChEMBL 5.179999828338623)
Descriptors: MW 403.46, ALogP 1.25, HBA 5, HBD 3, PSA 115.81, QED 0.66
Compound (SMILES): COCCN1Cc2cccc(C(=O)NC(C)c3cccs3)c2C1=O
InChIKey: YRWNREKJWUVGLV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.44, ALogP 2.84, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): COc1ccc(-c2c[n+]3c4n2CCCCC4=C(c2ccc(Br)cc2)C3)cc1.[Br-]
InChIKey: VAAGLKROVOGAHO-UHFFFAOYSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.35, ALogP 5.32, HBA 2, HBD 0, PSA 18.04, QED 0.52
Compound (SMILES): O=P1(O)C=C(c2ccccc2)OC(c2ccccc2)=C1
InChIKey: GTQWDLLIYQXLFL-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 284.25, ALogP 4.28, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): Cc1ccc(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)nc1
InChIKey: YVPNTRTUWNKEDB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.3, ALogP 5.35, HBA 4, HBD 1, PSA 60.45, QED 0.59
Compound (SMILES): N#C/C(=C/c1ccc(-c2ccccc2)o1)c1nc(-c2cccs2)cs1
InChIKey: GWMFKNFHWXZYIZ-PTNGSMBKSA-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 360.46, ALogP 6.2, HBA 5, HBD 0, PSA 49.82, QED 0.41
Compound (SMILES): COc1cccc(CC(=O)n2nc(N)c3cc4ccc(OC)cc4nc32)c1
InChIKey: LRZHXEOOJMRRIU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.39, ALogP 3.07, HBA 7, HBD 1, PSA 92.26, QED 0.6
Compound (SMILES): O=C(NCc1cccs1)c1nc(-c2cccs2)no1
InChIKey: UFGGMOHTMNWUJP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.36, ALogP 2.79, HBA 6, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CC1=CC(C)(C)N2C(=O)C3(N=C(N)NC(Nc4ccccc4)=N3)c3cc(C)cc1c32
InChIKey: TXAFNRORXUSFMX-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 400.49, ALogP 3.08, HBA 6, HBD 3, PSA 95.11, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2coc(=O)c(Br)c2)CC1
InChIKey: YAYDDEADXWMXCS-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9184 nM (pChEMBL 5.039999961853027)
Descriptors: MW 393.24, ALogP 2.37, HBA 5, HBD 0, PSA 62.99, QED 0.8
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)cc(OC)c1OC
InChIKey: RGAKINVIMHKTBV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.52, ALogP 3.44, HBA 6, HBD 2, PSA 72.06, QED 0.7
Compound (SMILES): Cc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2SCC(=O)NCC2CCCO2)cc1
InChIKey: XXUHWZPUSQIHCR-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 441.98, ALogP 5.09, HBA 4, HBD 2, PSA 67.01, QED 0.5
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)C1CCC(=O)N1Cc1ccccc1Cl
InChIKey: BFJNCCJWDKWYPI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.69, ALogP 4.78, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccccc1N1CCCCC1
InChIKey: DOFAPARIUADDKR-ZHACJKMWSA-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 296.37, ALogP 3.92, HBA 3, HBD 1, PSA 45.48, QED 0.87
Compound (SMILES): NC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1
InChIKey: UPEIICJDVPMDME-SWLSCSKDSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 359.34, ALogP 2.69, HBA 4, HBD 2, PSA 81.78, QED 0.73
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)c1ccc2[nH]cnc2c1
InChIKey: XBBSVRVHCXIBJP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.18, ALogP 3.8, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): Cc1cc(C)cc(Oc2coc3cc(OC(=O)c4cccnc4)ccc3c2=O)c1
InChIKey: XNLVCNUZHVACPF-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 387.39, ALogP 4.82, HBA 6, HBD 0, PSA 78.63, QED 0.37
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)nc1C
InChIKey: XJJADHBSSFLUTO-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 397.48, ALogP 2.13, HBA 7, HBD 1, PSA 105.67, QED 0.75
Compound (SMILES): Cl.OC(COc1c(Br)cc(Br)cc1Br)CN1CCOCC1
InChIKey: SDZHPOYHLHMVQX-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 473.99, ALogP 3.05, HBA 4, HBD 1, PSA 41.93, QED 0.71
Compound (SMILES): CNc1ncc(C(=O)c2ccc(-c3ccccc3)cc2)s1
InChIKey: DHNMTBLCSHLUJP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 294.38, ALogP 4.08, HBA 4, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CNC(=O)CSc1nnc(-c2ccco2)n1-c1cccc(C)c1
InChIKey: KRAOJXHKPJCGKK-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 328.4, ALogP 2.67, HBA 6, HBD 1, PSA 72.95, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)C(C(C)C)N3)cc1OC
InChIKey: ICRITCQEQAJMGO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 397.48, ALogP 3.06, HBA 5, HBD 3, PSA 88.69, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1
InChIKey: DRAMEHNGGBNUCT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.62, ALogP 3.6, HBA 8, HBD 2, PSA 112.7, QED 0.5
Compound (SMILES): CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(N)=O
InChIKey: SZIJSDHQGSCLRU-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 329.43, ALogP 2.26, HBA 5, HBD 2, PSA 89.59, QED 0.68
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccc(C)cc2)C3=O)CC1
InChIKey: QKOSUWUCBDBFTG-STZFKDTASA-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 378.47, ALogP 3.45, HBA 5, HBD 1, PSA 53.01, QED 0.83
Compound (SMILES): CN(C)c1cccc(C(=O)OC(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)c1
InChIKey: GLMSQMAUOJUUFA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 498.33, ALogP 4.96, HBA 6, HBD 1, PSA 101.78, QED 0.28
Compound (SMILES): CC(NC(=O)c1cccs1)C(S)c1ccccc1
InChIKey: RLAAMGKVLHSFND-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 277.41, ALogP 3.54, HBA 3, HBD 2, PSA 29.1, QED 0.82
Compound (SMILES): COc1ccc(-c2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)cc1
InChIKey: MFZKIYOLVIBVAW-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 382.47, ALogP 4.83, HBA 5, HBD 0, PSA 52.31, QED 0.5
Compound (SMILES): CCN(CC(O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KICXLWMTAFXBEJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 470.98, ALogP 4.16, HBA 5, HBD 1, PSA 79.2, QED 0.39
Compound (SMILES): Cc1ccc(-n2c(-c3ccncc3)nnc2-c2ccco2)cc1
InChIKey: FWAVJMVSUSGZHA-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 302.34, ALogP 3.9, HBA 5, HBD 0, PSA 56.74, QED 0.58
Compound (SMILES): Clc1ccc(Cl)c(-c2nn3c(COc4ccccc4)nnc3s2)c1
InChIKey: DXJXXVHVCIHABU-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 377.26, ALogP 4.74, HBA 6, HBD 0, PSA 52.31, QED 0.52
Compound (SMILES): Cc1nc(-c2ccc(-n3nncc3-c3ccco3)cc2)cs1
InChIKey: FXAPHPVFKOTDSV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.37, ALogP 3.96, HBA 6, HBD 0, PSA 56.74, QED 0.57
Compound (SMILES): CN(C(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1
InChIKey: UACAYUNFVDKRCE-CSKARUKUSA-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 281.31, ALogP 3.09, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: XLVWDTIGBYRVFY-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 403.46, ALogP 1.1, HBA 9, HBD 1, PSA 100.15, QED 0.62
Compound (SMILES): COc1ccc(CC(=O)O/N=C(\N)Cc2ccc(OC)c(OC)c2)cc1
InChIKey: QMDQEJNCFPUJPX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.39, ALogP 2.31, HBA 6, HBD 1, PSA 92.37, QED 0.34
Compound (SMILES): O=C(c1cc(-c2ccco2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: SMUCSNXJXDLQMA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.48, ALogP 4.48, HBA 5, HBD 0, PSA 62.72, QED 0.48
Compound (SMILES): Cc1c2cnn(CC(=O)NC3CCCC3)c(=O)c2c(C)n1Cc1ccccc1
InChIKey: GYKSOQJYRQLAAF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.48, ALogP 2.92, HBA 5, HBD 1, PSA 68.92, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCC(N)=O)o1
InChIKey: JGDUBWRGJJNJAR-AWEZNQCLSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 417.49, ALogP 2.94, HBA 7, HBD 3, PSA 136.13, QED 0.5
Compound (SMILES): C=CCN(C)N=C(S)Nc1ccccc1
InChIKey: LOMNXHBRHIBSBY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 221.33, ALogP 2.42, HBA 2, HBD 2, PSA 27.63, QED 0.27
Compound (SMILES): O=C(NCc1ccccc1)C(=O)NCC1COc2ccccc2O1
InChIKey: KJQADOBFUKAXAM-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 326.35, ALogP 1.26, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): CCCSc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N
InChIKey: NPCGKBYLYYCRLP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 308.41, ALogP 3.88, HBA 5, HBD 1, PSA 86.49, QED 0.87
Compound (SMILES): O=C(c1ccccc1F)N1C(=O)c2cccc3cccc1c23
InChIKey: YFGLDEBYPZIUBO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.28, ALogP 3.78, HBA 2, HBD 0, PSA 37.38, QED 0.64
Compound (SMILES): O=C(COc1ccccc1F)Nc1nnc(-c2ccncc2)s1
InChIKey: YCNXDJRLDHEIMS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.34, ALogP 2.76, HBA 6, HBD 1, PSA 77, QED 0.78
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N=Nc2c(O)n(C)c3ccccc23)cc1OC
InChIKey: ZASCUKSAKIQGQA-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 396.4, ALogP 2.94, HBA 7, HBD 2, PSA 114.51, QED 0.62
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2nc(-c3cccnc3)cs2)c1
InChIKey: HKRWFIRBTYMVHJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.42, ALogP 3.84, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)CCC(=O)c3cccs3)sc2c1
InChIKey: SSAYLFVGTIMJLI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.5, ALogP 3.36, HBA 7, HBD 1, PSA 93.2, QED 0.65
Compound (SMILES): Cc1ccc(-n2c(SCc3cn4ccsc4n3)nc3ccccc3c2=O)cc1
InChIKey: ZJZLRPAGGRICSC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.52, ALogP 4.7, HBA 7, HBD 0, PSA 52.19, QED 0.32
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey: RMHVSKYPORZDDO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.27, ALogP 2.52, HBA 6, HBD 0, PSA 99.65, QED 0.49
Compound (SMILES): O=C(CSc1nnc(Cc2ccccc2)n1C1CCCCC1)N1CCOCC1
InChIKey: MLMMXRSASLLZCQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 400.55, ALogP 3.33, HBA 6, HBD 0, PSA 60.25, QED 0.7