lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIKey: HFRLXVZEVBWDDL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.46, ALogP 0.97, HBA 8, HBD 1, PSA 123.22, QED 0.64
Compound (SMILES): COc1ccccc1C1C(C(=O)c2ccc(C)o2)=C(O)C(=O)N1c1cc(C)on1
InChIKey: BCJLMKQFRCGVOF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 394.38, ALogP 3.68, HBA 7, HBD 1, PSA 106.01, QED 0.66
Compound (SMILES): CC(=O)C(Sc1ncnc2c1nnn2-c1ccc(F)cc1)C(=O)N(C)C
InChIKey: FSIFJWLEOJOTCN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.4, ALogP 1.49, HBA 8, HBD 0, PSA 93.87, QED 0.38
Compound (SMILES): COc1ccc(C(CCN(Cc2ccc(OC)c(OC)c2)C(=O)CCl)c2ccccc2)cc1
InChIKey: ATTHFEKWVPZFSA-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 467.99, ALogP 5.5, HBA 4, HBD 0, PSA 48, QED 0.35
Compound (SMILES): CCCCc1cc(=O)oc2c(C)c(OCc3nn[nH]n3)ccc12
InChIKey: JPJYTOVGEDKBDG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.35, ALogP 2.54, HBA 6, HBD 1, PSA 93.9, QED 0.7
Compound (SMILES): CCC(=O)Nc1nc(C)c(C(=O)Nc2cccc(Cl)c2)s1
InChIKey: IIHVUMONYYRMLV-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 323.81, ALogP 3.71, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): COc1ccc(C(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC
InChIKey: AFCDHBCWEQPWLU-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 18134.27 nM (pChEMBL 4.739999771118164)
Descriptors: MW 381.43, ALogP 2.78, HBA 6, HBD 0, PSA 65.7, QED 0.68
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3nc(N4CCC(C)CC4)cc(C)c3c2)c1
InChIKey: VOLRCKKWIMICCD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.5, ALogP 5.04, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): COCC(C)n1c(COc2ccccc2F)nnc1SCC(=O)Nc1oc(C)c2c(C)nnc(O)c12
InChIKey: LOTXYIHNXPXFKM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 516.56, ALogP 3.79, HBA 11, HBD 2, PSA 137.42, QED 0.3
Compound (SMILES): O=C(CNC(=O)c1ccccc1F)Nc1ccc2c(c1)CCC2
InChIKey: QPNXSKWQESDZRN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.34, ALogP 2.68, HBA 2, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): COc1cc(C(S)=NC2CCCCC2)ccc1O
InChIKey: DCXGIVFPYWVAGY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.38, ALogP 3.41, HBA 3, HBD 2, PSA 41.82, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C2CCCCC2)cc1Br.Cl
InChIKey: CTJBATBIPCRQRW-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 339.28, ALogP 3.96, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): COc1cccc(Nc2ncc3ncc(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIKey: MQEQOIBINLXTJW-CQSZACIVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.38, ALogP 2.12, HBA 8, HBD 1, PSA 91.16, QED 0.75
Compound (SMILES): CN1N=C(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CCC1=O
InChIKey: ZAXKBVMXXZKGEM-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 345.36, ALogP 0.85, HBA 6, HBD 0, PSA 99.36, QED 0.6
Compound (SMILES): CCOc1cc(C2NC(S)=NC(C)=C2C(=O)Nc2ccc(OC)cc2)ccc1O
InChIKey: UMPTUYFROATVBN-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.5, ALogP 3.64, HBA 6, HBD 4, PSA 92.18, QED 0.54
Compound (SMILES): CC(=O)OC1CC(C)OC(C)O1
InChIKey: PHMNXPYGVPEQSJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 174.2, ALogP 1.05, HBA 4, HBD 0, PSA 44.76, QED 0.56
Compound (SMILES): CCOc1ccccc1N(C)C(=O)c1cc(S(=O)(=O)NCc2ccc(C)cc2)ccc1F
InChIKey: IEDZIGACMMZXNT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.54, ALogP 4.29, HBA 4, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): COc1ccc(OC)c(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)c1
InChIKey: LCHJIPCQMRZFSX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.49, ALogP 2.05, HBA 5, HBD 0, PSA 76.15, QED 0.74
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2cc(OC)ccc2OC)N2CCC(C(N)=O)CC2)cc1
InChIKey: RYYTURLJZPIIQI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 466.54, ALogP 2.03, HBA 9, HBD 1, PSA 117.62, QED 0.51
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)N1c1ccc(C(F)(F)F)cc1
InChIKey: SGFVPNZYYLHQLB-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 310.06, ALogP 3.27, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1cccs1
InChIKey: SODWLFGVFNKBBJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 247.32, ALogP 2.21, HBA 3, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=C(COC(=O)c1ccccc1Br)NCc1ccccc1
InChIKey: AOXRZVUHWLVVIZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.2, ALogP 2.92, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N(c2ccccc2)C(C(=O)NCc2ccccc2)c2ccco2)cc1
InChIKey: FFOWMSUUHGNUNO-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 517.61, ALogP 3.96, HBA 5, HBD 2, PSA 108.72, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)NNC(=O)c1ccccc1O
InChIKey: JPRZFDSAOIZFRO-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 = 1753 nM (pChEMBL 5.760000228881836)
Descriptors: MW 443.46, ALogP 2.72, HBA 5, HBD 4, PSA 124.6, QED 0.45
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCC)cc2c1N1CCN(c2cccc(Cl)c2)CC1
InChIKey: JHDQSCURVGYBLY-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 439.94, ALogP 4.79, HBA 6, HBD 0, PSA 54.9, QED 0.51
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2ccc(Cl)cc2)on1
InChIKey: BSMFDHVEGPFGLI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.72, ALogP 3.64, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1ccc(CN2CCN(Cc3cccc(-n4cccn4)c3)CC2CCO)cc1
InChIKey: SPVFETZQFJTFAQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.53, ALogP 3.25, HBA 5, HBD 1, PSA 44.53, QED 0.67
Compound (SMILES): Cn1c(SCc2ccccc2)nnc1-c1ccc2c(c1)OCO2
InChIKey: KGFLKNRYBDXHNT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.39, ALogP 3.5, HBA 6, HBD 0, PSA 49.17, QED 0.69
Compound (SMILES): Cc1ccc2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCCC4)oc2c1
InChIKey: TVIINHCTJQZJBW-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 473.55, ALogP 4.62, HBA 6, HBD 2, PSA 101.3, QED 0.44
Compound (SMILES): CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OC1CCCCC1=O
InChIKey: ANWFZZYFGCSACU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 428.89, ALogP 3.15, HBA 7, HBD 1, PSA 115.61, QED 0.38
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: XHKIIDLZLIYVCN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.39, ALogP 4.33, HBA 3, HBD 2, PSA 63.25, QED 0.73
Compound (SMILES): Cn1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)n1
InChIKey: VUHKZDIOVFRMJI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.4, ALogP 2.1, HBA 5, HBD 2, PSA 90.01, QED 0.85
Compound (SMILES): CC1=CC(C)(C)N=C(S)N1NC(=O)c1ccccc1Cl
InChIKey: RGGHUCUNRGNTOA-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 309.82, ALogP 3.27, HBA 3, HBD 2, PSA 44.7, QED 0.82
Compound (SMILES): Cc1c(NC(=O)C(C)OC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIKey: NNMCTLDKZISKFI-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 556.62, ALogP 6.04, HBA 7, HBD 1, PSA 95.22, QED 0.25
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2S3(=O)=O)CC1
InChIKey: MOACOAFXYZLXOV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1412537.5 nM (pChEMBL 2.8499999046325684)
Descriptors: MW 582.08, ALogP 4.68, HBA 6, HBD 1, PSA 113.09, QED 0.47
Compound (SMILES): CCOC(=S)SCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: PDVQPCGMVYALLG-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 338.48, ALogP 3.8, HBA 6, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1
InChIKey: BJFKRDRXGQMTDY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 431.54, ALogP 2.89, HBA 6, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): COc1cc(NC(=O)c2cc3ccccc3o2)ccc1NC(=O)c1ccco1
InChIKey: PDMRBSNNLYFDHY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.37, ALogP 4.54, HBA 5, HBD 2, PSA 93.71, QED 0.53
Compound (SMILES): O=c1cc(N2CCOCC2)cnn1-c1ccccc1
InChIKey: SBVFKZFTOCJWKU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 257.29, ALogP 1.07, HBA 5, HBD 0, PSA 47.36, QED 0.81
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)NCc3cccs3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: KXHRUIHNZNHRGT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.63, ALogP 5.29, HBA 6, HBD 1, PSA 76.46, QED 0.54
Compound (SMILES): O=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)Nc1nc(-c2ccc(F)cc2)cs1.[Cl-]
InChIKey: BKMVDCISQZWQQT-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 437.5, ALogP 4.43, HBA 4, HBD 1, PSA 50.8, QED 0.47
Compound (SMILES): COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2)c(O)c1
InChIKey: GODLCSLPZIBRMG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 332.31, ALogP 2.64, HBA 6, HBD 3, PSA 113.29, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)cc1
InChIKey: VDNMBZQJAGIYAV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.51, ALogP 3.28, HBA 5, HBD 1, PSA 88.6, QED 0.68
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1
InChIKey: RQVMZOVULUDLRS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.27, ALogP 2.65, HBA 3, HBD 2, PSA 75.63, QED 0.9
Compound (SMILES): CCCC(C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N
InChIKey: ZGUUTNQCSAQQSK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 487.58, ALogP 2.42, HBA 8, HBD 3, PSA 149.87, QED 0.49
Compound (SMILES): CCc1ccccc1NC(=O)NC1CCCCC1
InChIKey: ZUFAXYGISWKBNQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.35, ALogP 3.7, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cc1cc(-c2ccccc2)nc2oc(C(=O)NN)c(N)c12
InChIKey: BUOPWDKWFBYEPW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.3, ALogP 1.99, HBA 5, HBD 3, PSA 107.17, QED 0.38
Compound (SMILES): CSc1ccc(NC(=O)N2CC(C)OC(C)C2)cc1
InChIKey: KTIVUSOUUVLKKW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.39, ALogP 3.05, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCCCCOc1ccc(Cn2ccnc2)cc1[N+](=O)[O-].Cl
InChIKey: NSVLLFFXKAMHEQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.34, ALogP 3.41, HBA 5, HBD 0, PSA 70.19, QED 0.42
Compound (SMILES): CC(C)Sc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1
InChIKey: UAKHFQAFROYGOU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.42, ALogP 4.41, HBA 6, HBD 0, PSA 73.31, QED 0.49
Compound (SMILES): O=C1C2CCCN2C(c2ccccc2F)N1c1ccc(Cl)cc1
InChIKey: LJWJBMVGSLJWBD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.79, ALogP 3.99, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CCc1noc(C)c1C(=O)N1CCN(c2cccc(C)c2C)CC1
InChIKey: KDGLRYOAJQCGPD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 327.43, ALogP 3.12, HBA 4, HBD 0, PSA 49.58, QED 0.87
Compound (SMILES): COC(=O)c1ccc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)nc1
InChIKey: UOHNLLHNAOMTEH-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 381.48, ALogP 3.71, HBA 5, HBD 1, PSA 71.53, QED 0.8
Compound (SMILES): COC(=O)c1cn(Cc2c(C)cc(C)cc2C)nn1
InChIKey: WJTKKZUAXAHULC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.31, ALogP 2.04, HBA 5, HBD 0, PSA 57.01, QED 0.79
Compound (SMILES): NC(=O)CSc1nnc2ccc(-c3ccc(F)cc3)nn12
InChIKey: KECQHJBMWULKMP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.32, ALogP 1.51, HBA 6, HBD 1, PSA 86.17, QED 0.74
Compound (SMILES): CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=C[C@@]5(C)[C@@]4(F)C(O)C[C@@]3(C)[C@]2(C(=O)CO)O1
InChIKey: FEBLZLNTKCEFIT-GDPUXEFSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 452.49, ALogP 2.37, HBA 6, HBD 2, PSA 93.06, QED 0.67
Compound (SMILES): O=C(NCCc1ccccc1)c1nccc2ccccc12
InChIKey: JRKSFTXPGKGVLR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.34, ALogP 3.21, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C(NCc1ccco1)c1cc2cc3ccc(Cl)cc3nc2o1
InChIKey: NHKCYUAXXKYVSG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.74, ALogP 4.16, HBA 4, HBD 1, PSA 68.27, QED 0.61
Compound (SMILES): O=C(O)CCCC(=O)NCc1ccccn1
InChIKey: NSODSXPPVBBVMT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 222.24, ALogP 0.95, HBA 3, HBD 2, PSA 79.29, QED 0.75
Compound (SMILES): CCN(CC)CCN1c2ccccc2Sc2ccc3ccccc3c21
InChIKey: VKJJBAOUCOSHBQ-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 348.52, ALogP 5.78, HBA 3, HBD 0, PSA 6.48, QED 0.58
Compound (SMILES): CCOc1cc(S(=O)(=O)Nc2nc[nH]n2)ccc1Br
InChIKey: KXXOLPCRTDYGEC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.19, ALogP 1.77, HBA 5, HBD 2, PSA 96.97, QED 0.86
Compound (SMILES): C=CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2nc1NCC1CCCO1
InChIKey: FOKMHRZFGGDAQO-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 393.45, ALogP 2.06, HBA 7, HBD 2, PSA 97.62, QED 0.49
Compound (SMILES): Nc1c(C(=O)O)nnn1Cc1ccccc1
InChIKey: BKIMAZAMIHCYRZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 218.22, ALogP 0.61, HBA 5, HBD 2, PSA 94.03, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCCCC3)C2c2cccnc2)cc1
InChIKey: BWEKOFOSOMSRAD-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 498.61, ALogP 2.4, HBA 7, HBD 1, PSA 111.12, QED 0.56
Compound (SMILES): CSc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1
InChIKey: CXXRBJFSYZCZHG-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 297.38, ALogP 3.35, HBA 3, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): Cc1ccc(-c2cn3cccc(C)c3n2)cc1
InChIKey: BBWDULJOEGZFPY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 222.29, ALogP 3.62, HBA 2, HBD 0, PSA 17.3, QED 0.61
Compound (SMILES): Nc1cc(Cl)ccc1N1CCCCC1
InChIKey: BFOQYOCNAFPILH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 210.71, ALogP 2.91, HBA 2, HBD 1, PSA 29.26, QED 0.72
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccc(F)cc1
InChIKey: FJCYBRSOBUDNOK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.01, ALogP 2.72, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): C=CCN(CC=C)C(=O)c1c(OC)cccc1OC
InChIKey: JOFJZXKVGWGQRQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 261.32, ALogP 2.52, HBA 3, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): N#C/C(=C/c1ccc(Cl)cc1)c1nc(-c2ccc(Br)cc2)cs1
InChIKey: UNSLMRLGJFYJDV-ZROIWOOFSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 401.72, ALogP 6.29, HBA 3, HBD 0, PSA 36.68, QED 0.48
Compound (SMILES): COc1ccc(C)cc1Nc1nc(-c2ccccc2O)nc2ccccc12
InChIKey: HWDYBGKZMUDUKN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 357.41, ALogP 5.06, HBA 5, HBD 2, PSA 67.27, QED 0.53
Compound (SMILES): O=c1cc(C(F)(F)F)nc(-n2nc3c(c2O)CCCC3)[nH]1
InChIKey: YRYSIVNTTLWNCN-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 300.24, ALogP 1.56, HBA 5, HBD 2, PSA 83.8, QED 0.84
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2cccc(F)c2)cc1
InChIKey: CYJIRIFMTRYFQB-JLHYYAGUSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.45, ALogP 3.51, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): N#CCCn1cc(C(=O)O)c(-c2cc3ccccc3o2)n1
InChIKey: KXBPQDKRWSADML-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 281.27, ALogP 2.91, HBA 5, HBD 1, PSA 92.05, QED 0.79
Compound (SMILES): CCOC(=O)NCCc1ccc(OC)cc1
InChIKey: HEDHJBXQEVWAJZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 223.27, ALogP 1.98, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): COc1ccc2nc(O)c(C(c3nnnn3C3CCCC3)N(C)C3CCCCC3)cc2c1
InChIKey: IKQUGQLRBNSFLW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.56, ALogP 4.4, HBA 8, HBD 1, PSA 89.19, QED 0.61
Compound (SMILES): CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1ccc(C)cc1
InChIKey: BUIHIVKUAQKVIP-ZHACJKMWSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 342.46, ALogP 3.23, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): COC(=O)c1ccc(C2=NOC(C)(c3sc(-c4ccccc4)nc3C)C2)cc1
InChIKey: QEHUCFFOJIRCTI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.48, ALogP 4.94, HBA 6, HBD 0, PSA 60.78, QED 0.59
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(NCC3CCCO3)c2)CC1.Cl
InChIKey: OEGQOTAFIPEVKP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.39, ALogP 1.94, HBA 6, HBD 1, PSA 70.88, QED 0.66
Compound (SMILES): CCCCc1nc2cc(C(=O)NCc3cc(C)n(C)n3)ccc2o1
InChIKey: IZLNIPUKMBAKGG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.4, ALogP 3.14, HBA 5, HBD 1, PSA 72.95, QED 0.76
Compound (SMILES): CCN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: WZIHMBBGNGTRFX-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 425.51, ALogP 1.89, HBA 6, HBD 1, PSA 86.79, QED 0.79
Compound (SMILES): COc1ccc(C(=N)NOC(=O)Oc2ccccc2)cc1
InChIKey: PVGQMMJRRCOUPL-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 286.29, ALogP 2.74, HBA 5, HBD 2, PSA 80.64, QED 0.3
Compound (SMILES): CC1(C)CC(NC(=O)COc2ccccc2Cl)CC(C)(C)N1
InChIKey: ALMFEPFGKOIEPI-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 2654 nM (pChEMBL 5.579999923706055)
Descriptors: MW 324.85, ALogP 3.14, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2)cc1
InChIKey: KKPFLMOBHROYCH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.56, ALogP 4.96, HBA 7, HBD 2, PSA 88.52, QED 0.41
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C(=O)OCC)C(=O)N1
InChIKey: YMOZHARHKKSQPT-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 432.5, ALogP 2.51, HBA 8, HBD 1, PSA 114.72, QED 0.47
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)n1cc(-c2ccccn2)c(N2CCOCC2)n1
InChIKey: UUSYTIHURXSSDR-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 417.39, ALogP 3.88, HBA 6, HBD 1, PSA 72.28, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)C(c1cc3cc(OC)c(OC)cc3nc1O)N(C(=O)C1CC1)CC2
InChIKey: XUZLCWZUPJUKGS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.52, ALogP 3.86, HBA 7, HBD 1, PSA 90.35, QED 0.59
Compound (SMILES): O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: LJECHEVPXCCGSL-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 552.58, ALogP 2.56, HBA 6, HBD 0, PSA 90.47, QED 0.57
Compound (SMILES): CCC(NC(=O)NC1CCCCC1)c1ccccc1
InChIKey: QSZPCLNTVDKPBW-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 260.38, ALogP 3.77, HBA 1, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): Cc1noc(C(=O)NCc2ccc(F)cc2)c1Cl
InChIKey: KNQMFWWQAFIVEZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.67, ALogP 2.71, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): Cc1occc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: ZQJGLIUXRKWNEP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 304.78, ALogP 3.2, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): O=C1NCCN(Cc2ccc(F)cc2)C1CC(=O)N1CC=C(c2ccccc2)CC1
InChIKey: ASIRNCVJPLBASQ-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 407.49, ALogP 2.83, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): CCN(CC(=O)Nc1ccccc1OC)C(=O)c1cccc(-n2cccc2)c1
InChIKey: SUDPKCDJOHTHFD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 377.44, ALogP 3.59, HBA 4, HBD 1, PSA 63.57, QED 0.68