lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)c2ccccc2N(C)C1c1ccccc1Cl
InChIKey: HPHDKXHUWUKZDT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.76, ALogP 3.56, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CC(=O)OC(C(=O)NC1CCCCC1)c1ccc(C)cc1
InChIKey: UQEGBNLHDAVBHQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.38, ALogP 3.05, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccccc1
InChIKey: MOFPTJUKSGFTBR-DHZHZOJOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.42, ALogP 2.96, HBA 4, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c(OC)c1
InChIKey: UWVXHWIRTOFWPA-GXDHUFHOSA-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 418.5, ALogP 4.34, HBA 6, HBD 1, PSA 78.27, QED 0.6
Compound (SMILES): Cc1ccsc1C(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIKey: WGYDGVPXPLIPIR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.47, ALogP 5.29, HBA 5, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2F)CC1
InChIKey: ZWFWGWAIBNWFPC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.51, ALogP 2.21, HBA 5, HBD 1, PSA 96.02, QED 0.72
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)NCCN2C(C)CCCC2C)C1=O
InChIKey: LUAXMFDQDVMEOQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 387.52, ALogP 2.88, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CCn1nc(C(=O)OC2CCOC2=O)c2ccccc2c1=O
InChIKey: DBTMJCVYRHKXNH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 302.29, ALogP 0.89, HBA 7, HBD 0, PSA 87.49, QED 0.78
Compound (SMILES): O=C(CCn1nnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QIHLOZKDGGJUSG-INIZCTEOSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 366.38, ALogP 0.99, HBA 6, HBD 2, PSA 114.18, QED 0.64
Compound (SMILES): COc1ccc2sc(C)[n+](C)c2c1.[I-]
InChIKey: CCYQXLMQIMFANU-UHFFFAOYSA-M
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 194.28, ALogP 2.04, HBA 2, HBD 0, PSA 13.11, QED 0.63
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)C2c1cccnc1
InChIKey: KAZYFTWMQZVBLD-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 370.46, ALogP 4.02, HBA 5, HBD 1, PSA 83.01, QED 0.86
Compound (SMILES): C=CCc1cccc2cc(C(=O)N(C)C)c(=O)oc12
InChIKey: BLINFQFHNUCYMV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.29, ALogP 2.22, HBA 3, HBD 0, PSA 50.52, QED 0.63
Compound (SMILES): Cc1nc2ccc(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)cc2s1
InChIKey: AEUJKOOYVCUOLN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.5, ALogP 4.64, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): Brc1cc(Cc2nnc(-c3ccccc3)o2)c(Br)s1
InChIKey: RVZXBNLQHMNIKC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.1, ALogP 4.91, HBA 4, HBD 0, PSA 38.92, QED 0.63
Compound (SMILES): COCCN1CCn2c(nc3cc(NC(=O)NC4CCCCC4)ccc32)C1
InChIKey: VHPNPYTYAUDYFA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.49, ALogP 2.95, HBA 5, HBD 2, PSA 71.42, QED 0.85
Compound (SMILES): Cn1c(C(C)(O)C(O)c2ccccc2)nc2ccccc21
InChIKey: WVRUXHFCOLZWOC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.34, ALogP 2.51, HBA 4, HBD 2, PSA 58.28, QED 0.78
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1
InChIKey: GWPAWHCOHINMTJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 418.53, ALogP 3.07, HBA 6, HBD 3, PSA 100.19, QED 0.55
Compound (SMILES): CCCCC(=O)N1CCN(c2ccc(OC)cc2[N+](=O)[O-])CC1
InChIKey: PEYJFBYGIVHBQV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.38, ALogP 2.44, HBA 5, HBD 0, PSA 75.92, QED 0.59
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)c3cccs3)o2)cc1
InChIKey: ALKYSSXVMHJAFX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.41, ALogP 3.78, HBA 7, HBD 0, PSA 65.22, QED 0.51
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2cc(C)on2)no1
InChIKey: MJFQUFIQPYJZMZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.29, ALogP 2.9, HBA 6, HBD 1, PSA 90.39, QED 0.8
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)Nc3cc(OC)c([N+](=O)[O-])cc3C)nc3ccccc32)cc1
InChIKey: QCNMBACPPXGFDD-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 492.56, ALogP 5.38, HBA 8, HBD 1, PSA 108.52, QED 0.19
Compound (SMILES): CCN(CC)CCCN=C(S)N(Cc1ccco1)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: CSJUZWLMHOIPKF-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 484.62, ALogP 4.32, HBA 7, HBD 2, PSA 83.56, QED 0.19
Compound (SMILES): COc1ccc(-c2nc(CN3CCN(Cc4cccc(F)c4)CC3)c(C)o2)cc1
InChIKey: HAIISKYDVPHGQW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.48, ALogP 4.12, HBA 5, HBD 0, PSA 41.74, QED 0.63
Compound (SMILES): CC(C)CN=C(S)NC1CCCC1
InChIKey: CRDCBHZOGAUJGC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 200.35, ALogP 2.46, HBA 1, HBD 2, PSA 24.39, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc(OC)cc1
InChIKey: BSHMBAHJMWWVFR-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 432.45, ALogP 1.81, HBA 7, HBD 2, PSA 136.23, QED 0.66
Compound (SMILES): CC(=O)c1ccc(N2CCN(CC(O)COCc3ccco3)CC2)cc1
InChIKey: IHNUULJQWQCEBL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.44, ALogP 2.18, HBA 6, HBD 1, PSA 66.15, QED 0.73
Compound (SMILES): O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21
InChIKey: VGFZYPWFYITNPD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 305.33, ALogP 3.39, HBA 3, HBD 0, PSA 50.52, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(-c3nnc(-c4ccncc4)o3)c3ccccc3n2)cc1
InChIKey: AIWNODOLOXTCLJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.41, ALogP 5.02, HBA 6, HBD 0, PSA 73.93, QED 0.44
Compound (SMILES): CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIKey: ZDZOTLJHXYCWBA-BSEPLHNVSA-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 807.89, ALogP 3.26, HBA 14, HBD 5, PSA 224.45, QED 0.15
Compound (SMILES): COCC(=O)N(Cc1nc(O)c2ccccc2n1)Cc1cccs1
InChIKey: ZQRBUTJUUSIKNJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.41, ALogP 2.57, HBA 6, HBD 1, PSA 75.55, QED 0.74
Compound (SMILES): CCOc1ccc(-c2nnc(N(CC)C(=O)C3CCC3)s2)cc1
InChIKey: CCKOSFAJXZHVDT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.44, ALogP 3.76, HBA 5, HBD 0, PSA 55.32, QED 0.81
Compound (SMILES): COc1ccccc1C(CC(=O)Nc1ccc(C)c(C)c1)c1ccc(OC(C)C)cc1
InChIKey: LMNIDDNBRJVNKK-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 417.55, ALogP 6.26, HBA 3, HBD 1, PSA 47.56, QED 0.47
Compound (SMILES): Cc1nn2c(NCc3ccccn3)cc(C(C)C)nc2c1-c1ccccc1
InChIKey: RMGILKZSADYARH-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 357.46, ALogP 4.84, HBA 5, HBD 1, PSA 55.11, QED 0.56
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccco4)ccc1c23
InChIKey: JLPGEQRLJGECLF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.4, ALogP 2.89, HBA 4, HBD 1, PSA 79.62, QED 0.76
Compound (SMILES): Cc1ccc(NNC(=O)c2snnc2C)cc1Cl
InChIKey: ZXJJSYWGUPAQNT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.76, ALogP 2.57, HBA 5, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): COC(C)(C)[C@]12CC(O)(c3ccccc3)ON1[C@H]1CCCCC1N2O
InChIKey: ZQPPYACZMBGYHZ-JZRYZNKLSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.44, ALogP 2.61, HBA 6, HBD 2, PSA 65.4, QED 0.88
Compound (SMILES): Cc1cc(O)n2nc(NCc3c(F)cccc3Cl)nc2n1
InChIKey: VLNNFFNLDUPSAD-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 307.72, ALogP 2.54, HBA 6, HBD 2, PSA 75.34, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1nc(-c2ccc(Br)o2)no1
InChIKey: ZFCNZNHYRCZGNT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.1, ALogP 3.67, HBA 6, HBD 0, PSA 95.2, QED 0.53
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccc(F)cc1
InChIKey: SLIPCHHCIZOGKB-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 430.95, ALogP 3.29, HBA 4, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)SC1=NC(c3ccccc3)(C(F)(F)F)NC(=O)N12
InChIKey: LZXZFWUIOLLEKE-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 363.36, ALogP 4.4, HBA 3, HBD 1, PSA 44.7, QED 0.82
Compound (SMILES): CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cnc2ccccc2c1
InChIKey: DEVYNCLFJSDHLT-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 487.56, ALogP 3.66, HBA 8, HBD 1, PSA 119.04, QED 0.4
Compound (SMILES): COc1ccc(-c2csc(-c3ccccc3)n2)c(OC)c1
InChIKey: UYAPYZIXBMPWKE-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 297.38, ALogP 4.49, HBA 4, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): CCOc1cc(NC(=O)C(C)C)c(OCC)cc1N=C(S)Nc1cccc(OC)c1
InChIKey: RUAXHSUPXFCPIE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.56, ALogP 5.12, HBA 5, HBD 3, PSA 81.18, QED 0.29
Compound (SMILES): O=C(CCc1nc(-c2ccccc2F)no1)NCCN1CCOCC1
InChIKey: MFQBUAPUURNHRI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.38, ALogP 1.26, HBA 6, HBD 1, PSA 80.49, QED 0.81
Compound (SMILES): COc1ccc(Nc2nnc(SCC(=O)Nc3ccc4[nH]c(O)nc4c3)s2)cc1
InChIKey: HDYKCUIDUWNPRZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.5, ALogP 3.6, HBA 9, HBD 4, PSA 125.05, QED 0.33
Compound (SMILES): Cc1ccc(Oc2ccccc2/C=C2\SC(=O)N(C)C2=O)cc1
InChIKey: CKTKVWULWOADMZ-WJDWOHSUSA-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 325.39, ALogP 4.45, HBA 4, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): Cc1csc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIKey: LOOCYWBNHFSVOE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.5, ALogP 3.63, HBA 4, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1cccc(Oc2coc3cc(OC(=O)c4cc5ccccc5oc4=O)ccc3c2=O)c1
InChIKey: YALCPWBYZQETDE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.41, ALogP 5.22, HBA 7, HBD 0, PSA 95.95, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1)c1cc2ccccc2c(=O)s1
InChIKey: PFMCYSBYEYKAEI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.34, ALogP 3.51, HBA 3, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc(SC)nc1Oc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: VGMURPJAMONRAF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 479.97, ALogP 4.62, HBA 8, HBD 1, PSA 107.48, QED 0.28
Compound (SMILES): CCCCCCc1cc2cc(C(=O)OCC)c(=O)oc2cc1O
InChIKey: YXRPKEAKGALMDS-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5465 nM (pChEMBL 5.260000228881836)
Descriptors: MW 318.37, ALogP 3.8, HBA 5, HBD 1, PSA 76.74, QED 0.48
Compound (SMILES): CN(C)Cc1ccccc1C1(O)c2ccccc2CSc2ccccc21.Cl
InChIKey: GJUWECWNERNMHK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.51, ALogP 4.64, HBA 3, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: DDOGPCPXKQEPLW-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 286.38, ALogP 4.02, HBA 2, HBD 2, PSA 41.81, QED 0.71
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(O)c2)co1
InChIKey: KOHYRMHFQJXHDI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 217.22, ALogP 2.55, HBA 3, HBD 2, PSA 62.47, QED 0.81
Compound (SMILES): CCC(NCCc1c[nH]c2ccccc12)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: JAJJAJCWLWSXDZ-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 354.41, ALogP 2.01, HBA 4, HBD 2, PSA 85.51, QED 0.64
Compound (SMILES): CCn1c(SC)nnc1C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: OOGBBCJVHVBVMU-UHFFFAOYSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.54, ALogP 2.6, HBA 7, HBD 0, PSA 77.32, QED 0.7
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1N.O=S(=O)(O)O
InChIKey: KXACZCYLTGWAKD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 187.22, ALogP -0.5, HBA 4, HBD 3, PSA 112.2, QED 0.51
Compound (SMILES): O=C1C=C(Nc2ccc(Cl)cc2)CC(c2ccccc2)C1
InChIKey: JPNCISKYZIWZEF-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 297.79, ALogP 4.78, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): Fc1ccc(-c2nnc(S)n2Cc2ccccc2)cc1
InChIKey: ZWHNHBVCPYHKQL-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 285.35, ALogP 3.42, HBA 4, HBD 1, PSA 30.71, QED 0.75
Compound (SMILES): Cl.O=C(CCN1CCOCC1)c1ccc(Br)cc1
InChIKey: LBAVXKHCMFOYBH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.18, ALogP 2.35, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(NC(=O)c2cccs2)cc1
InChIKey: SYSBSGFAVACICZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.31, ALogP 5.57, HBA 4, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): COc1ccc(CCCc2nc3ccccc3[nH]2)cc1
InChIKey: IVCCYLMOMPQERQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.34, ALogP 3.75, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): CCN(CC)C(=O)CC(c1ccc(OC)cc1)c1c(OC)cc(OC)c2ccc(=O)oc12
InChIKey: IMCQNTXXBVVXSJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.51, ALogP 4.21, HBA 6, HBD 0, PSA 78.21, QED 0.46
Compound (SMILES): CSc1cccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIKey: XCOKPZJYMJQIBY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 302.4, ALogP 3.81, HBA 3, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): CCCCNc1cc(NC(C)=O)cc2cc(OC)c(OC)cc12
InChIKey: HGGSYJSJSPZXSF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.4, ALogP 4.03, HBA 4, HBD 2, PSA 59.59, QED 0.76
Compound (SMILES): N#Cc1c(N2CCN(C(=O)c3ccccc3)CC2)nc(-c2ccccc2)c2c1CCCC2
InChIKey: VKFKKVREXJDUAG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.53, ALogP 4.46, HBA 4, HBD 0, PSA 60.23, QED 0.63
Compound (SMILES): COc1ccccc1N=C(S)NCc1cccnc1
InChIKey: NBQVHMPOVNALJV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.36, ALogP 2.8, HBA 3, HBD 2, PSA 46.51, QED 0.51
Compound (SMILES): Cc1ccc(N2CC(C(=O)Oc3cccc(N4C(=O)CCC4=O)c3)CC2=O)cc1
InChIKey: OLMPBROJNFBFQJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.41, ALogP 2.61, HBA 5, HBD 0, PSA 83.99, QED 0.45
Compound (SMILES): Cn1c(-c2nonc2NC(=O)c2ccc(C(C)(C)C)cc2)nc2ccccc21
InChIKey: WPXSKNTUVDGHOB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 4.17, HBA 6, HBD 1, PSA 85.84, QED 0.58
Compound (SMILES): O=C(COc1ccccc1F)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: RZFRZVXOTNQLIL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.42, ALogP 2.91, HBA 5, HBD 2, PSA 97.64, QED 0.6
Compound (SMILES): CCOc1cc(CN2CCCCCC2)ccc1OC
InChIKey: YCJIOTWOCOEECC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 263.38, ALogP 3.47, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): Cc1sc2ncnc(NCC(C)(C)N3CCOCC3)c2c1C
InChIKey: KQXYFFACRYKBSU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.46, ALogP 2.83, HBA 6, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)/C(=C\NNC(=O)C3COc4ccccc4O3)c3ccccc3C2=O)cc1
InChIKey: BGLMKQDFXAHMCZ-QNGOZBTKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 513.51, ALogP 2.85, HBA 8, HBD 2, PSA 123.27, QED 0.22
Compound (SMILES): N#CCSc1ncccc1-c1nc2ccccc2[nH]1
InChIKey: KOORCXYFQKCDQF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.33, ALogP 3.24, HBA 4, HBD 1, PSA 65.36, QED 0.74
Compound (SMILES): COc1cc(OC)c(OC)cc1CN1CCN(c2ccccc2OC)CC1
InChIKey: VOFIXJGVBQCMRY-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 372.47, ALogP 3.04, HBA 6, HBD 0, PSA 43.4, QED 0.74
Compound (SMILES): CCN1C(=O)/C(=C\C(=O)c2cccs2)c2cc(Br)ccc21
InChIKey: OWHUNOHTISIBKW-XFXZXTDPSA-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 362.25, ALogP 4.14, HBA 3, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): CC(C)NC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1C(C)C1CC2CCC1C2
InChIKey: FUQMSFDUKMSWOU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.62, ALogP 4.32, HBA 7, HBD 2, PSA 98.14, QED 0.51
Compound (SMILES): CC(O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1
InChIKey: ZWNKVCOXSKCCIQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.28, ALogP 1.04, HBA 8, HBD 2, PSA 94.08, QED 0.64
Compound (SMILES): N=C1/C(=C/c2cccn2Cc2ccc(Cl)cc2)C(=O)N=C2SC=CN12
InChIKey: XPXNVHGMNNWMTM-YERBQUFUSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 368.85, ALogP 3.97, HBA 4, HBD 1, PSA 61.45, QED 0.83
Compound (SMILES): COc1cccc(NC(=N)Nc2nc(O)cc(CSc3ccccn3)n2)c1
InChIKey: SNHFBKIAFQMJCQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.45, ALogP 3.34, HBA 7, HBD 4, PSA 116.04, QED 0.29
Compound (SMILES): CCOC(=O)N1CCN(CCC(=O)Nc2ccc(C)c(Br)c2)CC1.Cl
InChIKey: ZTMCBMMUOQZHKG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.3, ALogP 2.86, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CCC(NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)N1CCCC1
InChIKey: KLMUEGVUJRXYMU-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 409.49, ALogP 3.08, HBA 4, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): CCCn1c(N)c(-c2nc(-c3ccco3)c(C(=O)c3ccccc3)s2)c(=O)n(C)c1=O
InChIKey: GIYGEKYLCLUCJP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.49, ALogP 3.15, HBA 9, HBD 1, PSA 113.12, QED 0.46
Compound (SMILES): NC(=O)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1
InChIKey: NXXACMFQSYNCCP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.72, ALogP 3.51, HBA 3, HBD 1, PSA 55.98, QED 0.94
Compound (SMILES): OC(CCNCCc1c[nH]c2ccccc12)C(F)(F)Cl
InChIKey: RJNMQSSCHXQTDF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.75, ALogP 2.88, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccccc1OC(F)F
InChIKey: JCXYBUBPGMLDLQ-VOTSOKGWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 503.91, ALogP 3, HBA 8, HBD 1, PSA 116.59, QED 0.43
Compound (SMILES): CC1CCc2c(sc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)c2C#N)C1
InChIKey: GTIADOLMKWPGTP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 407.45, ALogP 5.17, HBA 6, HBD 1, PSA 109.17, QED 0.47
Compound (SMILES): CCCCc1ccc(S(=O)(=O)NCCc2ccncc2)cc1
InChIKey: UPPPLUABFZWGHX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.44, ALogP 2.95, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1OC
InChIKey: CQNZLDIUPDYGMS-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 387.91, ALogP 3.43, HBA 5, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): CC(C)OC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: KDCFRQHYLUVKAN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.38, ALogP 3.37, HBA 7, HBD 1, PSA 96.17, QED 0.57
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)n2N)cc1
InChIKey: ARZJEBXFTPBYCK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 267.29, ALogP 1.79, HBA 5, HBD 1, PSA 70.14, QED 0.72
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)CCc3c(C)nc4c(-c5ccccc5)c(C)nn4c3C)cc2)CC1
InChIKey: QUFJOKCUAXSECC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 496.66, ALogP 5.03, HBA 6, HBD 1, PSA 65.77, QED 0.39