lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)C1CC1)NC(=O)NCc1ccccc1
InChIKey: PQHYKGGZJDBCMW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.29, ALogP 0.97, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): Cc1c(C(=O)OCc2nc(O)c3c(-c4ccccc4)csc3n2)cccc1[N+](=O)[O-]
InChIKey: VJKAIFNOJRFTRP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.43, ALogP 4.64, HBA 8, HBD 1, PSA 115.45, QED 0.28
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc(Br)c1OCC(=O)N(C)C
InChIKey: KUNGAXOKBRMEKE-GQCTYLIASA-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 476.32, ALogP 3.59, HBA 6, HBD 0, PSA 74.3, QED 0.45
Compound (SMILES): C=C(C)C1Cc2c(C)nn(-c3cccc4ccccc34)c2C1
InChIKey: XNCRZJXBGHVVST-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.39, ALogP 4.62, HBA 2, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cnn3c2NC(c2ccco2)CC3C(F)(F)F)CC1
InChIKey: YSMNZRXMNJGVBK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 455.44, ALogP 3.49, HBA 7, HBD 2, PSA 101.63, QED 0.73
Compound (SMILES): O=C(NCc1cc([N+](=O)[O-])ccc1O)c1ccc(Oc2ccccc2)cc1
InChIKey: QMTPMEYJGNJHNG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.36, ALogP 4.02, HBA 5, HBD 2, PSA 101.7, QED 0.51
Compound (SMILES): CCc1sc(C(=O)Nc2cccnc2)cc1Br
InChIKey: FGAGRUDZXXLICD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 311.2, ALogP 3.72, HBA 3, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): CCc1c(C)nc(N)n2c(SCC(=O)N3CCN(c4ccccc4OC)CC3)nnc12
InChIKey: PQQGRORONFEMKQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 441.56, ALogP 2.03, HBA 9, HBD 1, PSA 101.88, QED 0.58
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCC(N)=O)n1
InChIKey: RYQXWASWWOSBQL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.32, ALogP 0.11, HBA 7, HBD 1, PSA 105.03, QED 0.74
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1OC
InChIKey: PICFOKABGFONDJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.93, ALogP 4.61, HBA 7, HBD 1, PSA 73.34, QED 0.56
Compound (SMILES): Cc1ccnc(N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1
InChIKey: IMJAYMJZLCKQMU-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 340.38, ALogP 2.37, HBA 6, HBD 1, PSA 76.58, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)cc1
InChIKey: XUNPCJFPIMCFCQ-VAWYXSNFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69497 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 448.55, ALogP 2.56, HBA 7, HBD 1, PSA 104.98, QED 0.69
Compound (SMILES): Cc1ccc[n+](C2C(c3ccc([N+](=O)[O-])cc3)C(C#N)=C([S-])NC2(O)C2CC2)c1
InChIKey: NTWXZQUNPKISHY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.48, ALogP 2.5, HBA 6, HBD 2, PSA 103.07, QED 0.35
Compound (SMILES): COC(=O)COc1cccc(NC(=O)c2cccc(C)c2)c1
InChIKey: PZIIUZCNPXQDBP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 2.8, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CN(C(=O)c1ccco1)C1(c2ccccc2Cl)CCCCC1=O
InChIKey: WEOOMIYJBKQQHM-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.8, ALogP 4.04, HBA 3, HBD 0, PSA 50.52, QED 0.85
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: ORRZMGJBHGNUFT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 470.55, ALogP 5.47, HBA 5, HBD 2, PSA 84.33, QED 0.19
Compound (SMILES): COc1cccc(CNC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1OC
InChIKey: NDGUGDJDIHUAAK-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 462.58, ALogP 4.23, HBA 7, HBD 1, PSA 70.31, QED 0.38
Compound (SMILES): CCc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1
InChIKey: HMAJGZYOIGMFAC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 417.51, ALogP 4.68, HBA 4, HBD 1, PSA 75.44, QED 0.61
Compound (SMILES): Fc1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1
InChIKey: GDTIEPNCLLXTJW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 311.35, ALogP 3.14, HBA 6, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: PPOBEKKCSHIOIF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.23, ALogP 2.92, HBA 4, HBD 1, PSA 86.79, QED 0.61
Compound (SMILES): CCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1-c1ccncc1
InChIKey: CEDUNLOXWKQUTO-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.46, ALogP 3.35, HBA 8, HBD 0, PSA 79.13, QED 0.44
Compound (SMILES): CC1(C)Cc2nc3sc4c(N5CCOCC5)ncnc4c3cc2CS1
InChIKey: MCGDOEDIUUKKRH-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 372.52, ALogP 3.64, HBA 7, HBD 0, PSA 51.14, QED 0.65
Compound (SMILES): CC(C)Oc1cccc(OCCN2C(=O)c3ccccc3C2=O)c1
InChIKey: GFXWWXKWUAQYAV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.36, ALogP 3.15, HBA 4, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)c1C
InChIKey: QFPLTISKCCLDLD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.55, ALogP 3.71, HBA 7, HBD 0, PSA 71.7, QED 0.52
Compound (SMILES): CC(NS(=O)(=O)c1ccccc1)C(=O)NCCc1ccccn1
InChIKey: QQQJCUICZZFISG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.41, ALogP 1.11, HBA 4, HBD 2, PSA 88.16, QED 0.79
Compound (SMILES): Cn1cccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O
InChIKey: DHQXBXRCCQYOCX-ZROIWOOFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.38, ALogP 2.84, HBA 5, HBD 1, PSA 71.41, QED 0.85
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NC1CCOCC1
InChIKey: RVMLRPZYBMMZFO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.41, ALogP 1.69, HBA 4, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)CSc2nnc(O)nc2O)C1
InChIKey: NCVQSAHEYFICTM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.43, ALogP 2.38, HBA 8, HBD 2, PSA 105.43, QED 0.62
Compound (SMILES): CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)OC(N)=C(C#N)C1c1ccccc1.CN(C)C=O
InChIKey: IQRWYQRGEKKQJF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 519.63
Compound (SMILES): C/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)C[C@H]1C(N)=O
InChIKey: XQALPYAIBIAUPU-YDLISARRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 536.63, ALogP 4.37, HBA 5, HBD 2, PSA 114.09, QED 0.42
Compound (SMILES): Cc1cccc2c(C(=O)O)cc(-c3cccnc3)nc12
InChIKey: PKWANJSPDQLZCC-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 264.28, ALogP 3.3, HBA 3, HBD 1, PSA 63.08, QED 0.77
Compound (SMILES): COc1ccc2c(-c3ccccc3)cc(SCC(=O)NC3CCS(=O)(=O)C3)nc2c1
InChIKey: SPYIOZHCWFVASR-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 442.56, ALogP 3.31, HBA 6, HBD 1, PSA 85.36, QED 0.59
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: LLWJMWIHGDELOZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.34, ALogP 3.45, HBA 4, HBD 1, PSA 75.48, QED 0.69
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NC1CC1
InChIKey: BPIQIPFIDRQROJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.85, ALogP 1.78, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): COc1ccc(CCN(Cc2ccccn2)C(S)=Nc2ccccc2C)cc1OC
InChIKey: XOGLWBYBIRQUFK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.57, ALogP 5.07, HBA 4, HBD 1, PSA 46.95, QED 0.31
Compound (SMILES): CC(C)Cc1ccc(CN2CCCC(NC(=O)c3ccoc3)C2)cc1
InChIKey: IHAXISUTIBXTKN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 340.47, ALogP 3.87, HBA 3, HBD 1, PSA 45.48, QED 0.87
Compound (SMILES): Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1
InChIKey: IHDQRDXKKHFWQT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.49, ALogP 3.95, HBA 5, HBD 1, PSA 91.98, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1
InChIKey: SKWQYBPXQMMELA-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 432.32, ALogP 2.42, HBA 5, HBD 2, PSA 91.65, QED 0.72
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-c2nc3cccnc3s2)c1
InChIKey: CZSJGAYGOYSSPJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 333.44, ALogP 3.51, HBA 5, HBD 1, PSA 71.95, QED 0.78
Compound (SMILES): Cc1sc(NC(=O)C2C3CCC(O3)C2C(=O)O)nc1-c1ccc(CC(C)C)cc1
InChIKey: CQYDCHQUTBKLOI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.53, ALogP 4.13, HBA 5, HBD 2, PSA 88.52, QED 0.74
Compound (SMILES): Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)sc21
InChIKey: NHWYKBWUNIOILI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.31, ALogP 4.92, HBA 4, HBD 1, PSA 46.92, QED 0.63
Compound (SMILES): Cc1c(C#N)c2ccccc2n1CC(=O)NCCc1c[nH]c2ccccc12
InChIKey: ZOFMPDOCLYEBKB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.43, ALogP 3.66, HBA 3, HBD 2, PSA 73.61, QED 0.57
Compound (SMILES): COc1ccc(C2=NN3C(C2)c2ccccc2OC3c2cccs2)cc1
InChIKey: XFYUSPHRMLRBRL-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 362.45, ALogP 5, HBA 5, HBD 0, PSA 34.06, QED 0.66
Compound (SMILES): COc1ccc(CCN2C(=O)c3ccccc3NC2c2cc(Cl)c(O)c(OC)c2)cc1
InChIKey: VNZXNNDQTUGVJM-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 438.91, ALogP 4.87, HBA 5, HBD 2, PSA 71.03, QED 0.57
Compound (SMILES): COc1ccccc1C(=O)N(CCC1CCCN1C)c1nc2ccccc2s1
InChIKey: VJWZYBFEWVNBCF-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 395.53, ALogP 4.44, HBA 5, HBD 0, PSA 45.67, QED 0.62
Compound (SMILES): C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: BNQDJXUYEDJSJM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.51, ALogP 3.55, HBA 8, HBD 1, PSA 87.5, QED 0.4
Compound (SMILES): O=C(NCCOc1cccc(Oc2ccccc2)c1)c1cc(-n2cnnc2)ccc1Cl
InChIKey: CNRFRGRTKNLFBP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.88, ALogP 4.52, HBA 6, HBD 1, PSA 78.27, QED 0.41
Compound (SMILES): COc1ccc(NC(=S)N2CCC(NC(=O)c3ccco3)CC2)cc1
InChIKey: OWJIWMBWUCHSIZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 359.45, ALogP 2.88, HBA 4, HBD 2, PSA 66.74, QED 0.82
Compound (SMILES): COc1cc(C(O)P(=O)(OCCC(C)C)c2ccc(N(C)C)cc2)cc(OC)c1OC
InChIKey: LOMUWQZWYSXTKI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.5, ALogP 4.44, HBA 7, HBD 1, PSA 77.46, QED 0.51
Compound (SMILES): CC1CCCC(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)C1C
InChIKey: ZVVSEKTTYINHBV-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 422.55, ALogP 4.81, HBA 5, HBD 1, PSA 79.19, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccc(F)cc2)CC2CCCO2)cc1
InChIKey: GBAZGCBEXUHMRU-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 477.56, ALogP 1.74, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccco2)no1
InChIKey: XQUHISCAEMQGME-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.41, ALogP 3.21, HBA 9, HBD 1, PSA 112.12, QED 0.48
Compound (SMILES): CCOC(=O)c1cc2sccc2n1CC(=O)C(C)(C)C
InChIKey: YXJWMTIGKUGJQD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.39, ALogP 3.49, HBA 5, HBD 0, PSA 48.3, QED 0.81
Compound (SMILES): COc1cc(C2NC(S)=NC(C)=C2C(=O)OC(C)C)ccc1OC(C)C
InChIKey: YIWLKTKJWSDMPA-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 378.49, ALogP 3.64, HBA 6, HBD 2, PSA 69.15, QED 0.58
Compound (SMILES): N=c1nc(N)nc2n1NC(c1ccc(F)cc1)=CS2
InChIKey: KSXPXGDRQOSWRK-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 276.3, ALogP 1.13, HBA 7, HBD 3, PSA 92.61, QED 0.73
Compound (SMILES): O=c1cc(CN2CCC(Cc3ccccc3)CC2)nc2sccn12
InChIKey: CCYVLKSISMVUMT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.46, ALogP 3.21, HBA 5, HBD 0, PSA 37.61, QED 0.73
Compound (SMILES): CCSc1nc(O)c2sc3nc(C)cc(C)c3c2n1
InChIKey: YOZYVGGPBWFVJJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 291.4, ALogP 3.67, HBA 6, HBD 1, PSA 58.9, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-n2nc3c(c2O)CCCC3)cc1
InChIKey: YZCVYXFEFCRTER-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.28, ALogP 2.15, HBA 4, HBD 2, PSA 75.35, QED 0.87
Compound (SMILES): CCCC(=O)Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2
InChIKey: ORHHPLQBIPTMOH-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 325.36, ALogP 3.43, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): Cc1n[nH]c(Nc2ccc(C(C)C)cc2)c1[N+](=O)[O-]
InChIKey: VUBZWPIJXSBBHR-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 260.3, ALogP 3.49, HBA 4, HBD 2, PSA 83.85, QED 0.65
Compound (SMILES): O=C(NCC1CCCO1)Nc1ccc2c(c1)OCO2
InChIKey: AJDPSUCJANVVKF-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.28, ALogP 1.72, HBA 4, HBD 2, PSA 68.82, QED 0.87
Compound (SMILES): O=C(NCc1ccco1)c1noc2c1CCCC2
InChIKey: HPAJGIAAIFOYRC-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 8954.3 nM (pChEMBL 5.050000190734863)
Descriptors: MW 246.27, ALogP 2.08, HBA 4, HBD 1, PSA 68.27, QED 0.9
Compound (SMILES): CCCCC1(C)Nc2ccccc2-c2nc3ccccc3n21
InChIKey: NHGLRJZOSKWTRG-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 12648.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.4, ALogP 4.99, HBA 3, HBD 1, PSA 29.85, QED 0.74
Compound (SMILES): CC(C)Oc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NN)cc1
InChIKey: LCIGOIAKGQKWHM-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.45, ALogP 2.29, HBA 4, HBD 4, PSA 109.24, QED 0.29
Compound (SMILES): CC(C)c1ccc(NC(=S)N(C)CCc2ccccn2)cc1
InChIKey: SLMBOBUURXHRJS-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 313.47, ALogP 4.08, HBA 2, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc2c(c1)OCO2
InChIKey: HCGOQNQKMDKIRS-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.34, ALogP 3.17, HBA 4, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): Oc1ccccc1-c1cc(C(F)(F)C(F)F)nc(-c2ccccc2)n1
InChIKey: QRDUPZWKIMRACK-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.3, ALogP 4.87, HBA 3, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): COc1cc(C(c2sc3nc(C)nn3c2O)N2CC(C)CC(C)C2)cc(OC)c1OC
InChIKey: IAPCCGCKECZCOG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.57, ALogP 3.9, HBA 9, HBD 1, PSA 81.35, QED 0.61
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cnn2c(-c3ccccc3)cc(-c3ccccc3)nc12
InChIKey: JTRXWCLQFAZHGP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.54, ALogP 3.52, HBA 6, HBD 1, PSA 71.76, QED 0.44
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)cc3c2CCCC3=O)cc1
InChIKey: LEMQANPFHDCCBQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.39, ALogP 4.67, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): COc1cc(CNc2ncc(-c3ccc(Cl)cc3)n2C)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: QVXBYSLFYDEYBE-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 387.87, ALogP 4.38, HBA 6, HBD 1, PSA 57.54, QED 0.65
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccco1
InChIKey: URIKFYVIDICCEG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.31, ALogP 2.91, HBA 6, HBD 1, PSA 73.59, QED 0.79
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(OCc2c(C)noc2C)c(OC)c1
InChIKey: CUYSQSQFXBRMKT-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 525.6, ALogP 4.77, HBA 9, HBD 1, PSA 104.52, QED 0.38
Compound (SMILES): CCOC(=O)C1=C(C)N2C(=C(C#N)[C@@H]1c1ccc(C(=O)OC)cc1)SC[C@@]2(O)C(C)(C)C
InChIKey: LBIQUSKUSUEYSU-YADARESESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.56, ALogP 3.93, HBA 8, HBD 1, PSA 99.86, QED 0.68
Compound (SMILES): CN1CC(=O)N(CC(=O)Nc2ccc(N(C)C)cc2)c2ccccc2C1=O
InChIKey: TVABQIVFBGKXRG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.42, ALogP 1.81, HBA 4, HBD 1, PSA 72.96, QED 0.9
Compound (SMILES): Cc1ccc(Nc2ccc(N)cc2S(=O)(=O)O)cc1
InChIKey: SFRJKPJFXZQVIA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.33, ALogP 2.57, HBA 4, HBD 3, PSA 92.42, QED 0.59
Compound (SMILES): CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12
InChIKey: RHDIXELWUIYPIB-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 450.86, ALogP 4.25, HBA 7, HBD 0, PSA 127.8, QED 0.32
Compound (SMILES): CC1CCC2C(=O)N(c3ccc(C(=O)Oc4cccc5cccnc45)cc3)C(=O)C2C1
InChIKey: FRIOBXUBAMOZEG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.46, ALogP 4.38, HBA 5, HBD 0, PSA 76.57, QED 0.36
Compound (SMILES): Cc1ccc2cc3c(NC(=O)CC(C)C)nn(C)c3nc2c1
InChIKey: NJAIEVMLMDSPCB-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 296.37, ALogP 3.41, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)N1CCC2(CC1)OCCO2
InChIKey: NRPKNEXLHUETPF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.5, ALogP 3.45, HBA 6, HBD 0, PSA 68.96, QED 0.62
Compound (SMILES): CCCCN(C)C(=O)c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1O
InChIKey: XCRZZQOCHODQDK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.49, ALogP 1.83, HBA 6, HBD 1, PSA 100.04, QED 0.78
Compound (SMILES): COc1ccc(-c2nnc(SC(C(=O)c3c[nH]c4ccccc34)c3ccccc3)n2N)cc1OC
InChIKey: XEMJLSFPVMSMKU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.57, ALogP 4.87, HBA 8, HBD 2, PSA 108.05, QED 0.18
Compound (SMILES): CCCCc1cc(O)c(CCCC)c(O)c1
InChIKey: VUBZUQZZZGGPNX-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 222.33, ALogP 3.78, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)N2C(=S)C(c3ccc(F)cc3)=NC23CCN(C)CC3)cc1
InChIKey: HHMUVBXNEVEUBZ-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 395.5, ALogP 3.83, HBA 4, HBD 0, PSA 35.91, QED 0.73
Compound (SMILES): Cl.N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccccc2F)o1
InChIKey: QZDSXBAYZAFNCM-NTISSMGPSA-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 368.44, ALogP 4.22, HBA 5, HBD 2, PSA 80.73, QED 0.5
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc(O)c(-c2ccccc2)c(O)n1
InChIKey: POQANOBOCQGPBG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 411.44, ALogP 3.07, HBA 8, HBD 3, PSA 121.64, QED 0.32
Compound (SMILES): O=C(/C=C/NNC(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: OSBVZBWFSHTBLY-ZHACJKMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.2, ALogP 3.08, HBA 3, HBD 2, PSA 58.2, QED 0.5
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: QDPVAKMAFHOZNR-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 350.42, ALogP 3.53, HBA 3, HBD 1, PSA 54.56, QED 0.78
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc2c(c1)OCO2
InChIKey: BAFKCSYRILLCPM-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 358.36, ALogP 3.4, HBA 6, HBD 1, PSA 78.27, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: DVLMVJILWFSRPS-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 476.53, ALogP 5.55, HBA 4, HBD 2, PSA 84.5, QED 0.37
Compound (SMILES): Cc1ccc(N=C(S)NCCC(c2ccccc2)c2ccccc2)c(C)c1
InChIKey: WVFCDXUZPLZEQW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.55, ALogP 6.03, HBA 1, HBD 2, PSA 24.39, QED 0.31
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)cc1C
InChIKey: QVVWRKPNVWEIEZ-XDHOZWIPSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 9891 nM (pChEMBL 5)
Descriptors: MW 486.58, ALogP 2.4, HBA 7, HBD 1, PSA 123.72, QED 0.36