lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C=O)c2ccccc2n1CCOc1ccccc1
InChIKey: LXNOIWGACXKKNF-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 279.34, ALogP 3.84, HBA 3, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): Cc1cc(/C=C(/C#N)c2cccc(F)c2)c(C)n1-c1cccnc1
InChIKey: SHQIVXLHSPWONZ-ZDLGFXPLSA-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 317.37, ALogP 4.69, HBA 3, HBD 0, PSA 41.61, QED 0.66
Compound (SMILES): Cc1ccc2[nH]c(=O)c3cc(C(=O)NC4CCC(C)CC4)sc3c2c1
InChIKey: BQJFHTJGBOISMM-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 354.48, ALogP 4.36, HBA 3, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCCC1
InChIKey: TYSVIXSYXCDJBR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 287.34, ALogP 1.47, HBA 5, HBD 0, PSA 76.82, QED 0.79
Compound (SMILES): Cc1nc2cnc(N3CCNCC3)nc2n(C2CC2)c1=O
InChIKey: ITBYRNJIFJOITB-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 286.34, ALogP 0.24, HBA 7, HBD 1, PSA 75.94, QED 0.85
Compound (SMILES): Cc1sc(N2C(=O)C3C(C2=O)[C@H]2C=C[C@@H]3C2)c(C#N)c1C
InChIKey: YNJUGKHCEOIJOA-ASZHBFLOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 298.37, ALogP 2.55, HBA 4, HBD 0, PSA 61.17, QED 0.59
Compound (SMILES): COc1ccc(CNCc2ccc3c(c2)OCO3)cc1Br.O=C(O)C(=O)O
InChIKey: FFWPWJCUFAABLI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.21, ALogP 3.48, HBA 4, HBD 1, PSA 39.72, QED 0.9
Compound (SMILES): CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccccc4)cc3)N[C@@](C)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: AVVBPDIPVNIIMY-PLRMZIDKSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.46, ALogP 2.55, HBA 5, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): NNC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PFOQPHDFEKCREH-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 319.77, ALogP -0.55, HBA 5, HBD 3, PSA 112.73, QED 0.39
Compound (SMILES): Cn1c(CN2CCCCC2)nc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21
InChIKey: VFEQHYAFNZLBOE-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 402.5, ALogP 3.5, HBA 5, HBD 1, PSA 67.23, QED 0.71
Compound (SMILES): O=C(CNCc1ccco1)Nc1ccc(Oc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: KEOZSADUKKCKJN-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 322.36, ALogP 3.8, HBA 4, HBD 2, PSA 63.5, QED 0.69
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2NC)sc(C(=O)N(C)C)c1C
InChIKey: RNFUEEBVGQKBEE-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 447.51, ALogP 2.77, HBA 8, HBD 2, PSA 114.04, QED 0.6
Compound (SMILES): Nc1cc(=O)[nH]c(=O)n1CC1CC1
InChIKey: VYJBMCHPACGHFR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 181.19, ALogP -0.47, HBA 4, HBD 2, PSA 80.88, QED 0.65
Compound (SMILES): Cc1ccccc1-n1c(=S)[nH]c2nc3c(cc2c1=O)CCCC3
InChIKey: VUFGQVPYRLXXRB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.42, ALogP 3.63, HBA 4, HBD 1, PSA 50.68, QED 0.7
Compound (SMILES): CC(=O)N1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3)o2)CC1
InChIKey: JRGSRZHSIOAGDW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.86, ALogP 3.44, HBA 3, HBD 0, PSA 36.69, QED 0.78
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIKey: ABRMNMWSRYGJAX-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 403.31, ALogP 5.18, HBA 2, HBD 2, PSA 57.78, QED 0.28
Compound (SMILES): Cc1cc(OCC(=O)NNC(=S)NC(=O)c2cccs2)ccc1Cl
InChIKey: GQAHDJSGLJVWPS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.88, ALogP 2.42, HBA 5, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2cc3cc(OC)ccc3nc2O)cc(OCC)c1OCC
InChIKey: USDIPPGRMBJZNA-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 454.52, ALogP 4.42, HBA 7, HBD 1, PSA 90.35, QED 0.48
Compound (SMILES): Cc1ccc(N2CCN(C3=NC(=O)C(Cc4ccccc4)S3)CC2)cc1
InChIKey: XQGZDDMORODVLK-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 365.5, ALogP 3.36, HBA 4, HBD 0, PSA 35.91, QED 0.84
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)sc2c1CCCNC2=O
InChIKey: BYICAFNFOJCWNU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.35, ALogP 1.56, HBA 5, HBD 2, PSA 84.5, QED 0.83
Compound (SMILES): O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)Nc1ccccc1F
InChIKey: UVLGMCMLYLUBQX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.91, ALogP 4.98, HBA 6, HBD 1, PSA 59.29, QED 0.46
Compound (SMILES): Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(C)c3cc12
InChIKey: RRXMJLPXLBCNAU-MOPGFXCFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 472.54, ALogP 4.2, HBA 6, HBD 0, PSA 85.66, QED 0.42
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2cccc(-c3ccccc3)c2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: BVUDYYSTIVDGTK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 583.69, ALogP 7.67, HBA 5, HBD 2, PSA 79.9, QED 0.19
Compound (SMILES): O=C(c1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1)N1CCCCC1
InChIKey: YDINMXBDMOEVMK-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 387.94, ALogP 4.45, HBA 2, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIKey: GIOYGECUVPWYHF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.33, ALogP 3.1, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): O=C(O)CCN1C(=S)CSC1=S
InChIKey: ROONOSCQTGQBKL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 221.33, ALogP 1.12, HBA 4, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): Cc1cc(C)n2nc(C(=O)NC(c3ccccc3)c3ccccc3)nc2n1
InChIKey: OKDRJZGAAGTERS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 357.42, ALogP 3.26, HBA 5, HBD 1, PSA 72.18, QED 0.61
Compound (SMILES): CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCCCC1
InChIKey: DBKIVAXXPXBDSK-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 416.59, ALogP 3.28, HBA 6, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=C(O)CC(CCc1ccccc1)OC1OC(CO)C(O)C(O)C1O
InChIKey: HRYIDVZLDQBLFF-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94115 nM (pChEMBL 4.026000022888184)
Descriptors: MW 356.37, ALogP -0.72, HBA 7, HBD 5, PSA 136.68, QED 0.41
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: KAXQICHKDANTBV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.3, ALogP 3.04, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): COc1ccc2oc(C(=O)Nc3ccccc3N3CCOCC3)c(C)c2c1
InChIKey: ZELYAHRIIXWONN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.42, ALogP 3.84, HBA 5, HBD 1, PSA 63.94, QED 0.76
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(N/C=C(\C#N)c3nc4cc(Cl)ccc4o3)cc2)nc(OC)n1
InChIKey: YHZAOWPSFDJPIA-OUKQBFOZSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 512.94, ALogP 4.07, HBA 10, HBD 2, PSA 152.26, QED 0.33
Compound (SMILES): Clc1ccc(CSc2snnc2-c2ccccc2)cc1
InChIKey: FIQDMQBYZMJYRT-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 318.85, ALogP 5.15, HBA 4, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NCc1ccc2c(c1)OCO2
InChIKey: WAOOVGXHJSXCRF-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 422.39, ALogP 2.73, HBA 7, HBD 2, PSA 116.1, QED 0.56
Compound (SMILES): CCCCc1ccc(C(=O)N/C(=C\c2ccc(C)cc2)C(=O)NC2CCCCC2)cc1
InChIKey: WXKUUCISAMPYEE-PLRJNAJWSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.58, ALogP 5.56, HBA 2, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): CC1=C(SCCC#N)S/C(=C2\SC(C)=C(SCCC#N)S2)S1
InChIKey: WZGZKOJPIUYGCY-BUHFOSPRSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.68, ALogP 6.74, HBA 8, HBD 0, PSA 47.58, QED 0.45
Compound (SMILES): N=C(NC(=O)c1ccc(Cl)cc1)N1N=CCC1c1ccccc1
InChIKey: OBOGBBFAPGOWMB-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 326.79, ALogP 3.44, HBA 3, HBD 2, PSA 68.55, QED 0.66
Compound (SMILES): CC(C)Sc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1
InChIKey: YBOIOOGZDRFKRI-INIZCTEOSA-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 402.52, ALogP 4.86, HBA 6, HBD 2, PSA 93.04, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Br)o2)cc1S(=O)(=O)N(C)C
InChIKey: KUYNNQWEBFUDMS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.26, ALogP 2.85, HBA 4, HBD 1, PSA 79.62, QED 0.88
Compound (SMILES): O=C(CCn1cccc1)Nc1cc(F)ccc1F
InChIKey: OHUGBNOFQYRUSV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 250.25, ALogP 2.8, HBA 2, HBD 1, PSA 34.03, QED 0.89
Compound (SMILES): COc1ccc(CCNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1OC
InChIKey: NYKHZQZVEDDAKR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 426.57, ALogP 3.52, HBA 8, HBD 1, PSA 75.64, QED 0.69
Compound (SMILES): O=c1c(=NNc2ccccc2Cl)c(=O)c2ccccc12
InChIKey: OFJOYDJTXCDYHM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.7, ALogP 2.02, HBA 4, HBD 1, PSA 58.53, QED 0.73
Compound (SMILES): CN1Cc2ccccc2CC1CNCc1c(C(=O)N2CCCC2)nc2ccccn12
InChIKey: BHRNUPTYGZIEPY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.53, ALogP 2.72, HBA 5, HBD 1, PSA 52.88, QED 0.71
Compound (SMILES): N=Nc1c(O)n(CC(=O)Nc2ccccc2)c2ccccc12
InChIKey: URCLQIZBPAEZJP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.31, ALogP 3.65, HBA 5, HBD 3, PSA 90.47, QED 0.64
Compound (SMILES): COC(=O)c1cc(-c2cccc(OC)c2)on1
InChIKey: BUYQDAXEBRVQAB-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.22, ALogP 2.14, HBA 5, HBD 0, PSA 61.56, QED 0.76
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nnc(C3CCCCC3)n2CC)c1
InChIKey: IDTMOBIUVFKTDH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.55, ALogP 4.25, HBA 7, HBD 1, PSA 86.11, QED 0.51
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)nc2c1CCCC2)N1CCOCC1
InChIKey: LFYLXGDMELEHEI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.49, ALogP 2.97, HBA 5, HBD 0, PSA 55.32, QED 0.61
Compound (SMILES): O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1
InChIKey: RTAIKKNPIZCXMR-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 390.42, ALogP 1.53, HBA 7, HBD 1, PSA 118.54, QED 0.7
Compound (SMILES): O=C(CNC(=O)c1ccco1)NCCCc1ccccc1
InChIKey: FQNDATWZWMJSLQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 286.33, ALogP 1.76, HBA 3, HBD 2, PSA 71.34, QED 0.76
Compound (SMILES): CN1C[C@@H]2C(c3ccc(Cl)nc3)C3(c4ccccc4)CC2(C3)[C@H]1c1ccccc1
InChIKey: XILORIGEVHNAMQ-YZZOXBBJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.95, ALogP 5.85, HBA 2, HBD 0, PSA 16.13, QED 0.51
Compound (SMILES): O=C(CC1CCCCC1)NCc1cn2ccsc2n1
InChIKey: SQFRRAPKWAKAIC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.39, ALogP 2.98, HBA 4, HBD 1, PSA 46.4, QED 0.93
Compound (SMILES): Cc1ccc(CC(=O)NCc2cccnc2)cc1
InChIKey: RFZKJGKWXQAEDV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 240.31, ALogP 2.25, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccoc1C
InChIKey: MQOKGQDABSINFI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.25, ALogP 3.06, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): Cn1nnnc1SCC(=O)c1cccs1
InChIKey: HQSKYVLZCSYBDD-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 240.31, ALogP 1.25, HBA 7, HBD 0, PSA 60.67, QED 0.59
Compound (SMILES): Cc1cc(C)n(-c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])n1
InChIKey: GGDDDOAXRPZXTE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.31, ALogP 1.04, HBA 6, HBD 1, PSA 121.12, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1
InChIKey: ZUPLBGWJGOEFHU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 462.57, ALogP 2.38, HBA 6, HBD 1, PSA 112.86, QED 0.53
Compound (SMILES): COc1ccc(CN2C[C@H](Cc3ccccc3)[C@@H](CC(=O)Nc3ccccc3)C2=O)cc1
InChIKey: NTTLYYPAYJDOCO-WIOPSUGQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.53, ALogP 4.54, HBA 3, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): CCOc1cccc(C2CC(=O)Nc3cc4c(cc32)OCCO4)c1
InChIKey: ITVXEPFDTHOZAN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.36, ALogP 3.33, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): O=C(Oc1ccc2ccc(OC(=O)N3CCCCCC3)cc2c1)N1CCCCCC1
InChIKey: ILORRXQSJWXAKL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.51, ALogP 5.59, HBA 4, HBD 0, PSA 59.08, QED 0.65
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1nc(-c2cccc3ccccc23)cs1
InChIKey: HJTUQIMNQDFMRP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.52, ALogP 4.82, HBA 4, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): Cc1cccc2cc3c(N)c(C(=O)N4CCOCC4)sc3nc12
InChIKey: KIOQMKSRJBIIET-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.41, ALogP 2.81, HBA 5, HBD 1, PSA 68.45, QED 0.75
Compound (SMILES): CCOc1ccc(NC(=O)c2sc3nc(C)nc(N4CCOCC4)c3c2C)cc1
InChIKey: PIJFEPHIBRZXHI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.52, ALogP 3.8, HBA 7, HBD 1, PSA 76.58, QED 0.69
Compound (SMILES): NCCC[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: DMNXZKAVWOUOCC-MZKJRVPNSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 940.16, ALogP 3.81, HBA 9, HBD 11, PSA 303.72, QED 0.05
Compound (SMILES): C=CCNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: RTEQUIPYSDUEKA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 261.31, ALogP 3.32, HBA 5, HBD 1, PSA 68.06, QED 0.51
Compound (SMILES): COc1ccc(-c2c(C)nc3c(-c4ccccn4)cnn3c2N)cc1
InChIKey: ILTUMSBUJWZLMR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 3.36, HBA 6, HBD 1, PSA 78.33, QED 0.62
Compound (SMILES): O=C(CCn1c2c(c3ccccc31)CCCC2)NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: DNQFKJQJWLOPJZ-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 440.89, ALogP 3.93, HBA 5, HBD 2, PSA 106.27, QED 0.46
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)Oc1ccccc1
InChIKey: JIILACLXESEYLN-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 370.36, ALogP 3.58, HBA 6, HBD 2, PSA 98.88, QED 0.67
Compound (SMILES): O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCCCN1CCOCC1
InChIKey: VLGNEDDFYNKMFQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 483.7, ALogP 0.99, HBA 7, HBD 2, PSA 69.31, QED 0.34
Compound (SMILES): O=[N+]([O-])c1cccc(-c2csc(CS(=O)(=O)Cc3ccco3)n2)c1
InChIKey: QIBURFJCVCMSMA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.4, ALogP 3.43, HBA 7, HBD 0, PSA 103.31, QED 0.49
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCC(N3CCCCC3)CC2)c1
InChIKey: AYTMKYBSKAJECD-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 419.55, ALogP 2.91, HBA 6, HBD 1, PSA 71.11, QED 0.59
Compound (SMILES): CCCc1cc(=O)oc2c(C)c(OCc3nn[nH]n3)ccc12
InChIKey: CXLFCSCFDKRNQP-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 300.32, ALogP 2.15, HBA 6, HBD 1, PSA 93.9, QED 0.73
Compound (SMILES): S=C(NCc1cccs1)Nc1cccc2ccccc12
InChIKey: GPIGWSZGKHIJPT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.44, ALogP 4.39, HBA 2, HBD 2, PSA 24.06, QED 0.7
Compound (SMILES): COc1ccc(CNCc2cccn2C)cc1.Cl
InChIKey: LJBXZDITXFWTMC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 230.31, ALogP 2.32, HBA 3, HBD 1, PSA 26.19, QED 0.85
Compound (SMILES): CCc1cccc(NC(=O)c2nnn(Cc3ccc(SC)cc3)c2N)c1
InChIKey: OTRPLFCQDGTZFS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 367.48, ALogP 3.45, HBA 6, HBD 2, PSA 85.83, QED 0.65
Compound (SMILES): COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccccc1Cl
InChIKey: KMEAWFMULUJRPB-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.76, ALogP 2.48, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: TUPMDLAWKYFZID-ONNFQVAWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 459.52, ALogP 2.33, HBA 6, HBD 2, PSA 114.04, QED 0.61
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)cc1
InChIKey: VDNRRDKQFCDIQA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 360.37, ALogP 3.23, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): O=C(c1cnccn1)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1
InChIKey: YEYLNZGNOUNHSC-VWLOTQADSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.51, ALogP 4.28, HBA 4, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): COc1ccc(-c2n[nH]cc2C(=O)NCc2ccccc2OC)cc1
InChIKey: KAWNHWQGVTYIMN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 337.38, ALogP 3.02, HBA 4, HBD 2, PSA 76.24, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccc(Br)cc1)=N2
InChIKey: TZMCZTYSCAZPBT-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 435.28, ALogP 5.1, HBA 5, HBD 1, PSA 79.89, QED 0.46
Compound (SMILES): CN=C(S)Nc1ccc(Nc2ccccc2)cc1
InChIKey: GIDBMBDZOLMSNT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.36, ALogP 3.76, HBA 2, HBD 3, PSA 36.42, QED 0.44
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)NCc1ccccc1F
InChIKey: ZCWNOFNGHFABLS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.31, ALogP 1.96, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CC(C)CN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1
InChIKey: RMVZYMCOQIYBKK-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 442.6, ALogP 2.15, HBA 5, HBD 0, PSA 91.83, QED 0.67
Compound (SMILES): Cc1ccc(CNC(=O)c2nn(-c3ccc(Cl)cc3)nc2CO)cc1
InChIKey: DWKZXPUARGKLTD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.81, ALogP 2.65, HBA 5, HBD 2, PSA 80.04, QED 0.74
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2cc(-c3ccc(C)cc3)c(O)cc12
InChIKey: SLBHRCLGSJLTPP-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 323.39, ALogP 4.34, HBA 4, HBD 1, PSA 51.46, QED 0.73
Compound (SMILES): CC1COc2ccccc2N1C(=O)c1ccc(Cl)nc1
InChIKey: MBUMKKZDPPGVDS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.73, ALogP 3.16, HBA 3, HBD 0, PSA 42.43, QED 0.76