lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3ncccc3c2=O)cc1
InChIKey: VOIJSXAJCHKTSO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.33, ALogP 2.45, HBA 5, HBD 1, PSA 59.91, QED 0.73
Compound (SMILES): Clc1cccc(NC2=NN=C(c3ccc4c(c3)OCCO4)CS2)c1
InChIKey: CSAMKEFXMCEIOG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 359.84, ALogP 4.03, HBA 6, HBD 1, PSA 55.21, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(-c3ccccc3F)s2)cc1
InChIKey: XOVAKUWEDWZNES-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 344.37, ALogP 4, HBA 5, HBD 2, PSA 76.14, QED 0.75
Compound (SMILES): COc1ccc2c(c1)NP(=S)(Oc1ccccc1)N2
InChIKey: JZASYFWAMSVHGM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.3, ALogP 3.84, HBA 3, HBD 2, PSA 42.52, QED 0.84
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: YSZZSESTGDKXTF-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 392.33, ALogP 2.64, HBA 6, HBD 0, PSA 86.22, QED 0.44
Compound (SMILES): CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4CC)CC3)ccc21
InChIKey: VOPNYWMYPJHBJD-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 483.63, ALogP 3.98, HBA 4, HBD 1, PSA 86.79, QED 0.67
Compound (SMILES): Cc1ccc2nc(-c3cccc(N)c3)oc2c1
InChIKey: XTJYRJYREVBTAR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 224.26, ALogP 3.39, HBA 3, HBD 1, PSA 52.05, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(C2CCCCCC2)CC1
InChIKey: RJBNYCKVNZUKBT-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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.92, ALogP 3.37, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CCc1cc2c(O)nc(-c3ccncc3)nc2s1
InChIKey: CQNHHXUEBNQNGZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.32, ALogP 3.02, HBA 5, HBD 1, PSA 58.9, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccco2)cc1
InChIKey: FXGDIICPVXOYGR-GZTJUZNOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.4, ALogP 3.73, HBA 5, HBD 2, PSA 89.8, QED 0.65
Compound (SMILES): CCCN(CCC)CC(O)Cn1cc(/C=C/C(=O)c2ccc(OCC)cc2)c2ccccc21
InChIKey: HCFKZLXAHFGJTC-DTQAZKPQSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 448.61, ALogP 5.42, HBA 5, HBD 1, PSA 54.7, QED 0.28
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
InChIKey: DQDRDXVZQCBUOU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.92, ALogP 4.22, HBA 6, HBD 0, PSA 66.88, QED 0.48
Compound (SMILES): CSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCC(C)CC1
InChIKey: XLCCEMHGZCXMFF-RVDMUPIBSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 396.58, ALogP 2.96, HBA 4, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): O=C(CN1CCCCCC1)Nc1ccccc1.O=C(O)C(=O)O
InChIKey: IYODQJUQPDPNBO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 232.33, ALogP 2.5, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CCC(=O)OC1CC(C)N(C(=O)c2ccccc2)c2ccc(C)cc21
InChIKey: NHMCUUWCWNYGQI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 337.42, ALogP 4.43, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): Clc1cc(Br)ccc1OCCn1ccnc1
InChIKey: HCSGBTHDEVTXLS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.57, ALogP 3.38, HBA 3, HBD 0, PSA 27.05, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2cc(C)c3ccccc3n12
InChIKey: KAPVEAWAULIGRY-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 511.63, ALogP 3.25, HBA 8, HBD 1, PSA 105.9, QED 0.4
Compound (SMILES): COc1ccc2nc3oc(C(=O)N4CCCCC4)cc3cc2c1
InChIKey: NBVIJZCSUHGJCK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 310.35, ALogP 3.62, HBA 4, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): Cc1ccccc1-c1cc(-c2ccccc2O)on1
InChIKey: YKNHGENBUSXLPZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 251.29, ALogP 4.02, HBA 3, HBD 1, PSA 46.26, QED 0.75
Compound (SMILES): CC(C)NC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl
InChIKey: LKIAJFDALACJMG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.77, ALogP 3.08, HBA 4, HBD 2, PSA 71.09, QED 0.81
Compound (SMILES): COc1ccc(-c2nc3c4ccccc4ccn3c2CN2CCCCC2)cc1OC.Cl
InChIKey: HREWVOOPVKNMLJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 44488.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 401.51, ALogP 5.16, HBA 5, HBD 0, PSA 39, QED 0.46
Compound (SMILES): Cc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIKey: KZOCPBJTCCQSNV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.41, ALogP 4, HBA 3, HBD 0, PSA 63.45, QED 0.63
Compound (SMILES): Oc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)cc1
InChIKey: ZDYVBANLKXRHDJ-UHFFFAOYSA-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 = 3985 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.35, ALogP 4.06, HBA 4, HBD 4, PSA 93, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(O)c(N=NC(S)=Nc3cccnc3)c2c1
InChIKey: XOUABXCGDZWGCY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.34, ALogP 3.88, HBA 6, HBD 3, PSA 129.13, QED 0.17
Compound (SMILES): CCOc1ccc(-c2cnc(NCc3cccc4ccccc34)n2CCOC)cc1.O=C(O)C(=O)O
InChIKey: BJTQRISAYOTFSM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.51, ALogP 5.36, HBA 5, HBD 1, PSA 48.31, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc3[nH]c(O)nc3c2)cc(OC)c1OC
InChIKey: MSGNRVWSVBWBTJ-QPJJXVBHSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 369.38, ALogP 2.95, HBA 6, HBD 3, PSA 105.7, QED 0.58
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccco2)nc2c(C)cccn12
InChIKey: NOZUYKHBEZEYRP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.37, ALogP 4.95, HBA 4, HBD 1, PSA 42.47, QED 0.58
Compound (SMILES): CC(C)Cc1cc(C(=O)NCc2cccs2)no1
InChIKey: RBXZNJFWQCCNPM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 264.35, ALogP 2.86, HBA 4, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)Nc3cccc(C(=O)O)c3)cc2c1
InChIKey: RYZNKSQDEIFVJI-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 339.3, ALogP 2.75, HBA 5, HBD 2, PSA 105.84, QED 0.71
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(C)c(Cl)c2)c1C
InChIKey: HWWPQBFGNSXFEK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.8, ALogP 4.02, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): CCSc1nnc(NC(=O)c2csc3c2CCC(C)C3)s1
InChIKey: VNPMBHGRMJRUQR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.51, ALogP 4.09, HBA 6, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): Cc1ccc(C)c(NC(S)=NC(C)C(c2cccs2)N2CCOCC2)c1
InChIKey: BYQUCLIJNMMBOX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.59, ALogP 4.52, HBA 4, HBD 2, PSA 36.86, QED 0.45
Compound (SMILES): Cc1ccc(-c2nc3cc(N)ccc3o2)cc1
InChIKey: HSZLOKDLSZAZCH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.26, ALogP 3.39, HBA 3, HBD 1, PSA 52.05, QED 0.64
Compound (SMILES): O=C(C(Cc1ccccc1)n1cccc1)N1CCN(c2ccccc2)CC1
InChIKey: PTFSUXVKZSSTSF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 359.47, ALogP 3.62, HBA 3, HBD 0, PSA 28.48, QED 0.7
Compound (SMILES): CCCCCCOc1cccc(N)c1
InChIKey: NFUUFPNUOVKOIG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 193.29, ALogP 3.23, HBA 2, HBD 1, PSA 35.25, QED 0.56
Compound (SMILES): CC(C)Cc1nnc(NC(=O)CSc2ccccn2)s1
InChIKey: XJZQDZYAGFRMCU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.43, ALogP 2.86, HBA 6, HBD 1, PSA 67.77, QED 0.83
Compound (SMILES): COc1cc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc(OC)c1OC
InChIKey: UMEQXSRSAYNVDT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 497.5, ALogP 5.29, HBA 8, HBD 1, PSA 95.71, QED 0.23
Compound (SMILES): CCCCc1ccc(-c2nc(-c3ccncc3)no2)cc1
InChIKey: MEQOREMWRDVZNO-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 279.34, ALogP 4.14, HBA 4, HBD 0, PSA 51.81, QED 0.7
Compound (SMILES): CCOCCN1CCN(c2c(CC)c(C)nc3cc(-c4cc(OC)cc(OC)c4)nn23)CC1
InChIKey: STAITCCRXGTZFI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 453.59, ALogP 3.44, HBA 8, HBD 0, PSA 64.36, QED 0.46
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCC1CCOCC1
InChIKey: LPJCSIRTPSVUDE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.54, ALogP 2.71, HBA 5, HBD 2, PSA 79.9, QED 0.66
Compound (SMILES): O=C(COc1ccc2ccccc2c1Br)Nc1cccnc1
InChIKey: WLLRAGBPCSOJNH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to Kv11.1 channel (unknown origin)
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 357.21, ALogP 4.01, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): CC(N=C(S)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: MGDJTRNGWLQROU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.45, ALogP 2.42, HBA 5, HBD 3, PSA 113.7, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(NC(=O)NC3CCCCC3)s2)cc1OC
InChIKey: LCVZKWPOFKTVBD-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 451.57, ALogP 3.74, HBA 8, HBD 3, PSA 114.47, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)COCc2cc(-c3ccc(F)cc3)on2)ccc1Br
InChIKey: OPFODUQKTCUJRQ-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 419.25, ALogP 4.71, HBA 4, HBD 1, PSA 64.36, QED 0.63
Compound (SMILES): NC(CSC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: CCDXUZVPRLWBHI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.38, ALogP 2.1, HBA 3, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): CC(C)Nc1nc(-c2ccccn2)nc(-c2ccccc2)c1C#N
InChIKey: TYDFNHZGEIEVQQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.38, ALogP 3.9, HBA 5, HBD 1, PSA 74.49, QED 0.79
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NCCC(C)C)cc1
InChIKey: XFZQCEKFEGXQMO-XNTDXEJSSA-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 373.41, ALogP 2.02, HBA 6, HBD 2, PSA 117.52, QED 0.41
Compound (SMILES): CSc1nc2ccc(NC(=O)c3ccc(Cl)s3)cc2s1
InChIKey: BFPZYYVAUPOGIT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.88, ALogP 4.99, HBA 5, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)nnc12
InChIKey: MJGXOPXLGZDZIA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 493.01, ALogP 3.64, HBA 7, HBD 0, PSA 75.74, QED 0.41
Compound (SMILES): Cc1ccc(CSC2=Nc3sccc3C3=NC(=O)CN23)cc1
InChIKey: AJXJRICBQFSJJZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.43, ALogP 3.58, HBA 5, HBD 0, PSA 45.03, QED 0.85
Compound (SMILES): COc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)c2ccccc2)cc1
InChIKey: YSBBEACYXDQOKL-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 429.55, ALogP 5.04, HBA 6, HBD 0, PSA 57.01, QED 0.28
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(SC(=N)N3N=C(c4ccccc4)CC3c3ccccc3)C2=O)cc1
InChIKey: VYNZGHJUQQTNDM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 512.64, ALogP 5.63, HBA 6, HBD 1, PSA 86.06, QED 0.25
Compound (SMILES): O=c1c2ccccc2c(-c2ccc(Br)cc2)nn1Cc1ccccc1
InChIKey: MRKMVAONNYWIQV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 391.27, ALogP 4.87, HBA 3, HBD 0, PSA 34.89, QED 0.5
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)c1
InChIKey: OEQKYULLYIOMSV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 560.68, ALogP 4.29, HBA 7, HBD 1, PSA 100.43, QED 0.24
Compound (SMILES): O=C(CSc1nccn1-c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: GJPMMRWNMPTKPS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.73, ALogP 5.56, HBA 4, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): OCCNc1c2ccccc2nc2c(F)c(F)c(F)c(F)c12
InChIKey: JSCFSSXRGZMLJQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 310.25, ALogP 3.35, HBA 3, HBD 2, PSA 45.15, QED 0.34
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1
InChIKey: ATLRTHAXFJGNBZ-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 409.83, ALogP 4.57, HBA 6, HBD 1, PSA 86.48, QED 0.5
Compound (SMILES): FC(F)Sc1ccc(Nc2[nH]cnc3ncnc2-3)cc1
InChIKey: XBAXVFKZJRXEKO-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 293.3, ALogP 3.36, HBA 5, HBD 2, PSA 66.49, QED 0.72
Compound (SMILES): O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1ccccc1
InChIKey: UAYRJCSIJIOXRJ-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 345.45, ALogP 3.95, HBA 4, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: WJIWZDFFZUJLJC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.41, ALogP 4.04, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): Cl.O=C(CN1CCCC1)NCC1(c2ccccc2)CCOCC1
InChIKey: MVKNJAWDPHMKCO-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. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 302.42, ALogP 1.95, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2c(SCc3cc(C)ccc3C)nc3ccncc32)c1
InChIKey: GIUVKJRTUZNDHF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.58, ALogP 5.6, HBA 5, HBD 1, PSA 59.81, QED 0.4
Compound (SMILES): CCCn1c(=S)[nH]c2cc(OC)c(OC)cc2c1=O
InChIKey: VFMWHWROUGBLFU-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 280.35, ALogP 2.49, HBA 5, HBD 1, PSA 56.25, QED 0.87
Compound (SMILES): CC1=C(Nc2c(C)cc(O)cc2O)C(=O)C=c2oc3c(c21)C(C)=C(Nc1c(C)cc(O)cc1O)C(=O)C=3
InChIKey: VPEASJIRGSVXBF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 500.51, ALogP 3.13, HBA 9, HBD 6, PSA 152.26, QED 0.23
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3cc(OC)cc(OC)c3)ccc21
InChIKey: XSJVGJUQPNTJSP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.44, ALogP 5.08, HBA 4, HBD 1, PSA 52.49, QED 0.53
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1nc2ccccc2[nH]1
InChIKey: XJQWNXKLHDLZNT-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 278.27, ALogP 3.04, HBA 4, HBD 2, PSA 79.12, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N\NC2=CS(=O)(=O)C=C2)c1
InChIKey: DJZCHZJSHDBQGI-GHXNOFRVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.28, ALogP 1.3, HBA 6, HBD 1, PSA 101.67, QED 0.51
Compound (SMILES): CCN(C(=O)CSc1nc2ccccc2nc1Cc1ccc(F)cc1)c1cccc(C)c1
InChIKey: DPTCVJOJCREPIS-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.56, ALogP 5.81, HBA 4, HBD 0, PSA 46.09, QED 0.34
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/C=C/c1ccco1
InChIKey: LICICFGYOWUDIY-QXAPVUDZSA-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 308.29, ALogP 2.5, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): CC(C)C(=O)Nc1nc2cc3c(cc2s1)OCO3
InChIKey: GHJQGEOHEFEHJT-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 264.31, ALogP 2.62, HBA 5, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1c(F)cccc1F
InChIKey: VDXORJVAIYCMSC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.44, ALogP 4.23, HBA 4, HBD 1, PSA 45.23, QED 0.73
Compound (SMILES): CN(Cc1nc(-c2ccccc2)no1)C1CCOCC1
InChIKey: HQDQBCGDEFDONY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 273.34, ALogP 2.35, HBA 5, HBD 0, PSA 51.39, QED 0.86
Compound (SMILES): COc1cc(N2CCCC2)c(OC)cc1/C=C(/C#N)c1cccc(Br)c1
InChIKey: JBIKUGABFHBMDO-YVLHZVERSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.32, ALogP 5.13, HBA 4, HBD 0, PSA 45.49, QED 0.5
Compound (SMILES): COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)C1c1ccncc1
InChIKey: LRKXDYGAEOPIDW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.5, ALogP 3.79, HBA 6, HBD 1, PSA 88.96, QED 0.49
Compound (SMILES): CC(C)(CN1CCC(Cc2ccccc2)CC1)NS(=O)(=O)c1ccccc1.O=C(O)C(=O)O
InChIKey: ZPIBIGKWDSBRIH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 386.56, ALogP 3.7, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CCC(Nc1ccccc1N)=C1C(=O)NC(=O)NC1=O
InChIKey: FAPZLUOUAOROIU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.28, ALogP 0.71, HBA 5, HBD 4, PSA 113.32, QED 0.37
Compound (SMILES): O=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccccc1)NCc1ccccc1
InChIKey: VXKFNBKMRBCZJY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.57, ALogP 4.49, HBA 6, HBD 2, PSA 71.84, QED 0.34
Compound (SMILES): O=C(CCCC(=O)NCC1CCCO1)NCC1CCCO1
InChIKey: DVPYZMXIVHCJCH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.38, ALogP 0.75, HBA 4, HBD 2, PSA 76.66, QED 0.69
Compound (SMILES): O=C(CN1CCN(c2ccccc2F)CC1)c1ccc(O)c(O)c1
InChIKey: XYIQNDGIKADVPQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.36, ALogP 2.24, HBA 5, HBD 2, PSA 64.01, QED 0.66
Compound (SMILES): COc1ccccc1CN1COc2ccc3c(C)cc(=O)oc3c2C1
InChIKey: QEJONPFPGHBQHT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.38, ALogP 3.46, HBA 5, HBD 0, PSA 51.91, QED 0.69
Compound (SMILES): COc1ccc(N2CCN(c3cc(C)c4ccc(C)cc4n3)CC2)cc1
InChIKey: YBRVBNDJOVPVFV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.46, ALogP 4.19, HBA 4, HBD 0, PSA 28.6, QED 0.71
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(Cc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)c1
InChIKey: ZNPARZBIIOGREU-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 432.4, ALogP 3.81, HBA 7, HBD 0, PSA 63.86, QED 0.62
Compound (SMILES): CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(C(F)(F)F)cc1
InChIKey: ZJEILNFETXCMAH-MNAPGUCWSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 399.46, ALogP 6.01, HBA 1, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC
InChIKey: MPNVVPNTXHUFJK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 389.76, ALogP 4.64, HBA 4, HBD 1, PSA 56.79, QED 0.81
Compound (SMILES): Cc1ccccc1N1CC(C(=O)Nc2nnc(SCc3cccnc3)s2)CC1=O
InChIKey: CXHXIQIISLMHCC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.54, ALogP 3.53, HBA 7, HBD 1, PSA 88.08, QED 0.48
Compound (SMILES): F[B-](F)(F)F.OCCCCC[NH+]=c1cc(-c2ccccc2)oc2ccc(Cl)cc12
InChIKey: HGIPJGJUYDEUFM-UHFFFAOYSA-O
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.84, ALogP 4.82, HBA 3, HBD 1, PSA 45.73, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)nc1C(=O)Oc1cc(C(F)(F)F)nn1-c1ccccc1
InChIKey: VNDWMANZOUTIAG-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 413.36, ALogP 4, HBA 7, HBD 0, PSA 74.83, QED 0.47
Compound (SMILES): CCOC(=O)c1cnn(-c2ccccc2)c1N
InChIKey: AYJIUOZKKTUKKD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 231.25, ALogP 1.63, HBA 5, HBD 1, PSA 70.14, QED 0.81
Compound (SMILES): CC#CCOCC/C=C1/c2ccccc2C(OC)C1C
InChIKey: WIKBRMUYFUUQKZ-RVDMUPIBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.37, ALogP 3.84, HBA 2, HBD 0, PSA 18.46, QED 0.6