lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3ccc(Cl)cc3)c2c1=O)NCCCc1ccccc1
InChIKey: UEMVJTDHXMTXAA-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 484.99, ALogP 4.8, HBA 5, HBD 1, PSA 68.92, QED 0.32
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)Nc1ccc2[nH]c(O)nc2c1
InChIKey: GOQUABKUEVYIHX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.55, ALogP 4.64, HBA 7, HBD 3, PSA 108.72, QED 0.27
Compound (SMILES): O=C(O)CCc1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: OCMFSQMNSIPSJS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.27, ALogP 2.03, HBA 6, HBD 4, PSA 128.2, QED 0.43
Compound (SMILES): CCC(C)NC(=O)C1CCC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1c1ccc(OC)cc1
InChIKey: WPOWLUNLGATGGF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 470.57, ALogP 4.12, HBA 6, HBD 1, PSA 86.33, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1
InChIKey: KJCMZQXFFDGQSO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 537.48, ALogP 1.23, HBA 7, HBD 4, PSA 159.23, QED 0.37
Compound (SMILES): Cc1cccc(-c2cc(NC(=O)c3ccccc3C)n(-c3ccccc3)n2)c1
InChIKey: ZMJCDIBMCSEVHJ-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.45, ALogP 5.41, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): Cc1ccc2cccc(NC(=O)COc3ccccc3[N+](=O)[O-])c2n1
InChIKey: VVDIXMRYFMZQDV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.34, ALogP 3.47, HBA 5, HBD 1, PSA 94.36, QED 0.57
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1
InChIKey: BSRVDYHIGDJGAI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 463.32, ALogP 7.22, HBA 4, HBD 1, PSA 64.36, QED 0.31
Compound (SMILES): CC(=O)OCC1C2CC[C@H]3C(OCc4ccc(F)cc4C(F)(F)F)OC[C@]4(C)[C@H]3C2=C(CN4C(=O)OC(C)(C)C)[C@H](C)C1COC(C)=O
InChIKey: BRCBGBDTZFFIAJ-WDSZZRPZSA-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 683.74, ALogP 6.67, HBA 8, HBD 0, PSA 100.6, QED 0.14
Compound (SMILES): Oc1ncnc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIKey: XIUNLLKWPRXLSS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.38, ALogP 2.96, HBA 5, HBD 1, PSA 49.25, QED 0.79
Compound (SMILES): CCn1cc(CN2CCc3c([nH]c4ccccc34)C2c2cccc(OC)c2OC)c(C)n1
InChIKey: JAWKYJOSFOGPQJ-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 430.55, ALogP 4.86, HBA 5, HBD 1, PSA 55.31, QED 0.47
Compound (SMILES): CCCNC(=O)Cc1c(OC)ccc2cc(Br)ccc12
InChIKey: QWNWUWRZISLNJX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.23, ALogP 3.68, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cc1nn(C(C)C(=O)NN=C(S)Nc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-]
InChIKey: HCCWYDIXZZVHDQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 396.86, ALogP 3.05, HBA 6, HBD 3, PSA 114.45, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: XFQMHJQHEDZQQA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 438.51, ALogP 3.84, HBA 5, HBD 1, PSA 84.94, QED 0.65
Compound (SMILES): Cc1cc(O)nc2c(C)cc(S(=O)(=O)NCc3ccccc3)cc12
InChIKey: OTHPCDDWWLQOQB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.42, ALogP 3.04, HBA 4, HBD 2, PSA 79.29, QED 0.76
Compound (SMILES): CC(=O)c1cccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIKey: NBEFFBZNRTVOGU-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.54, ALogP 2.02, HBA 7, HBD 1, PSA 119.08, QED 0.44
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cc(C)on2)c(C)c1
InChIKey: CEWJFUKOFXOALB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 280.35, ALogP 2.71, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): NC(=O)c1ccc(-n2nnnc2SCc2ccccc2)cc1
InChIKey: WCPNHHAVNFPEKM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 311.37, ALogP 2.05, HBA 6, HBD 1, PSA 86.69, QED 0.73
Compound (SMILES): Cc1nc(N2CCOCC2)c2c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C)oc2n1
InChIKey: CVYFDGFEPHTFOL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 489.5, ALogP 3.66, HBA 7, HBD 0, PSA 74.94, QED 0.56
Compound (SMILES): Cc1noc(C)c1CSCC(=O)Nc1nc2ccccc2s1
InChIKey: NCNAJJOLFYCGBF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 333.44, ALogP 3.77, HBA 6, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccccc2)no1
InChIKey: RRQRFWPAHXDDNU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.56, ALogP 4.54, HBA 5, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): Cc1oc2c(cc(NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc32)c1C(=O)O
InChIKey: SKHQMXNBWXUVIS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 415.85, ALogP 5.05, HBA 4, HBD 2, PSA 96.61, QED 0.49
Compound (SMILES): CCc1cc2cc(C)cc(C)c2nc1SCC(=O)NNC(=O)c1ccco1
InChIKey: XBBNZJZREBEWHT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.47, ALogP 3.56, HBA 5, HBD 2, PSA 84.23, QED 0.52
Compound (SMILES): N#CCSc1nnc2nc3c(c(O)n12)C1(CCCC1)Cc1ccccc1-3
InChIKey: ZANFIYGTJFWZAE-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.45, ALogP 3.48, HBA 7, HBD 1, PSA 87.1, QED 0.7
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cccc(OC)c4)CC3)ccc2c1=O
InChIKey: HINOCUYOWDLVGB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.54, ALogP 2.85, HBA 6, HBD 1, PSA 87.64, QED 0.56
Compound (SMILES): Nc1ccc(C23CC4CC(CC(O)(C4)C2)C3)cc1
InChIKey: GJMBDRACCBGGMG-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 = 41221 nM (pChEMBL 4.380000114440918)
Descriptors: MW 243.35, ALogP 2.85, HBA 2, HBD 2, PSA 46.25, QED 0.74
Compound (SMILES): Cn1cccc1C(C#N)c1cccc(F)c1C#N
InChIKey: WNKVQLPPLKLOOG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.25, ALogP 2.69, HBA 3, HBD 0, PSA 52.51, QED 0.81
Compound (SMILES): Cc1ccc(OCc2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1
InChIKey: YUQLAZKXJUHBQP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.52, ALogP 4.98, HBA 7, HBD 1, PSA 81.76, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C)(C)CSc2ccccn2)cc1
InChIKey: RHNXEAXKQBKQJV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.48, ALogP 3.24, HBA 4, HBD 1, PSA 59.06, QED 0.82
Compound (SMILES): c1csc(C2Nc3ccccc3-c3nc4ccccc4n32)c1
InChIKey: XREICUDMBRWIFD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.39, ALogP 4.74, HBA 4, HBD 1, PSA 29.85, QED 0.55
Compound (SMILES): COc1ccc(N2CCC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: PWBXQAFXEBOSQR-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.45, ALogP 3.52, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)C1
InChIKey: POEDDRYPRFBCRL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.61, ALogP 1.91, HBA 5, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): O=C1CN(C(=O)Cc2ccc(F)cc2)C(c2ccccc2)c2cc(Br)ccc2N1
InChIKey: SSHOIXXDLVNRKG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 453.31, ALogP 4.7, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): Cc1ccc2cccc(NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)c2n1
InChIKey: ZSJMYAYPYANIDH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 397.26, ALogP 6.36, HBA 3, HBD 1, PSA 55.13, QED 0.44
Compound (SMILES): CCN(C(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1)C1CCS(=O)(=O)C1
InChIKey: JZPHZVSNCVIYJA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 524.71, ALogP 3.2, HBA 7, HBD 1, PSA 109.85, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2nc(O)c3ccccc3c2c1
InChIKey: OAWPNARGEFTVKV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.41, ALogP 3.12, HBA 4, HBD 1, PSA 70.5, QED 0.75
Compound (SMILES): Cn1c(-c2ccccc2)c(C(=O)COC(=O)C2=NNC(=O)CC2)c2ccccc21
InChIKey: ZQRHIWJACMENOO-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 389.41, ALogP 2.84, HBA 6, HBD 1, PSA 89.76, QED 0.54
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)COC
InChIKey: OSWKISIFIWDODQ-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 276.29, ALogP 1.93, HBA 4, HBD 2, PSA 80.42, QED 0.82
Compound (SMILES): CCOC(=O)C(CC)Sc1c(CC)cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: HPMHPPWQELRWML-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.46, ALogP 1.63, HBA 8, HBD 0, PSA 83.19, QED 0.57
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1
InChIKey: HYRKSYRPDASNKV-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 454.91, ALogP 3.26, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)c1ccc(Br)cc1
InChIKey: NYRJZFFUKHHAIK-LJQANCHMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 = 24540 nM (pChEMBL 4.610000133514404)
Descriptors: MW 457.32, ALogP 3.79, HBA 4, HBD 2, PSA 88.26, QED 0.4
Compound (SMILES): Fc1ccc(CSc2nsc(SCc3ccc(F)cc3)n2)cc1
InChIKey: JTWHQAITCCQJOM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.48, ALogP 5.4, HBA 5, HBD 0, PSA 25.78, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc(-c3ccc(C)cc3)o2)cc1
InChIKey: VQBFAYRUKOWPKI-ACCUITESSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 302.37, ALogP 5.46, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: KZAZUUZVINFQBQ-AATRIKPKSA-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 254.67, ALogP 2.51, HBA 4, HBD 0, PSA 63.45, QED 0.36
Compound (SMILES): COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CN=C2Nc2nc(C)cc(C)n2)c1
InChIKey: BEUGKZZSJSPXNY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 397.39, ALogP 1.48, HBA 9, HBD 1, PSA 123.08, QED 0.77
Compound (SMILES): Nc1ccccc1SC(C[N+](=O)[O-])c1ccccc1
InChIKey: DWNNEKXCXZHDQF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 274.35, ALogP 3.38, HBA 4, HBD 1, PSA 69.16, QED 0.39
Compound (SMILES): COCCNC(=O)C(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2
InChIKey: GHMDDHXREUBBED-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 378.41, ALogP 0, HBA 7, HBD 2, PSA 119.39, QED 0.56
Compound (SMILES): Cc1cc(C)n2cc(CSc3nc4ccccc4[nH]3)nc2n1
InChIKey: UCEAVMWUVPVZOO-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 309.4, ALogP 3.51, HBA 5, HBD 1, PSA 58.87, QED 0.59
Compound (SMILES): O=C(COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: WGMASDXCFUDZGJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 495.36, ALogP 5.24, HBA 4, HBD 2, PSA 88.26, QED 0.26
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)CC(C)(C)C
InChIKey: JNZPJZAPPJGBLH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.39, ALogP 3.15, HBA 4, HBD 2, PSA 84.27, QED 0.51
Compound (SMILES): COc1cc(CN2CCN(C(=O)Cc3ccccc3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: FMTGUPBEYOHSNX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.48, ALogP 2.6, HBA 5, HBD 0, PSA 51.24, QED 0.73
Compound (SMILES): O=C(NCCCl)NNc1c(Cl)cc(Cl)cc1Cl
InChIKey: QEYVWEOQYDUBQN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 317, ALogP 3.51, HBA 2, HBD 3, PSA 53.16, QED 0.59
Compound (SMILES): COC1=CC(=O)OC(/C=C/c2ccccc2)C1
InChIKey: XEAQIWGXBXCYFX-BQYQJAHWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 230.26, ALogP 2.55, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN2CCN(c3cccc(C)c3C)CC2)c1.Cl
InChIKey: RAEYVJPYCUMXCJ-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 411.55, ALogP 3.86, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)c2ccccc2OC(F)F)c1
InChIKey: YMDZIEDQBSJLJF-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 351.38, ALogP 3.64, HBA 3, HBD 3, PSA 62.72, QED 0.33
Compound (SMILES): COc1cc(OC)c2c(c1)C(=O)OC2
InChIKey: FJPMLTZXTKBVKX-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 194.19, ALogP 1.37, HBA 4, HBD 0, PSA 44.76, QED 0.67
Compound (SMILES): O=C(OCc1cnc(Cl)s1)c1cccc(Cl)c1Cl
InChIKey: HHAXGYKWAMWSJK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.6, ALogP 4.46, HBA 4, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): O=C(Oc1cccc(N2C(=O)CCC2=O)c1)c1ccccc1
InChIKey: DWRFUABMTVBHDC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.29, ALogP 2.56, HBA 4, HBD 0, PSA 63.68, QED 0.5
Compound (SMILES): CCCCc1ccc(NC(=N)Nc2nc(C)cc(C)n2)cc1
InChIKey: BWRDWZMTGISINW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.41, ALogP 3.89, HBA 3, HBD 3, PSA 73.69, QED 0.58
Compound (SMILES): CC(C)(C)C1CCC(=NN=C(S)Nc2cccnc2)CC1
InChIKey: XXQFUALXHWDNKJ-UYRXBGFRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.46, ALogP 4.37, HBA 3, HBD 2, PSA 49.64, QED 0.37
Compound (SMILES): O=C(c1cccs1)N1CCN(Cc2cn[nH]c2-c2ccc(F)cc2F)CC1
InChIKey: BQAGQVHOOPVKRE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 388.44, ALogP 3.37, HBA 4, HBD 1, PSA 52.23, QED 0.75
Compound (SMILES): Cc1nc2ccc(C(=O)OCc3nnc(-c4ccccc4)o3)cc2nc1C
InChIKey: LVXCHNHAZJWNSU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.37, ALogP 3.65, HBA 7, HBD 0, PSA 91, QED 0.51
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C(=O)c3cccnc3OC)C2)c(C)c1
InChIKey: HBEBCISSWHJJSJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.43, ALogP 3.14, HBA 5, HBD 0, PSA 68.73, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccc(O)c(OC)c1
InChIKey: XYHYXSGVAFSNNI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.48, ALogP 2.05, HBA 7, HBD 3, PSA 131.03, QED 0.55
Compound (SMILES): CCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cccs1)C2
InChIKey: PMXDNFHZACMQQF-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 347.44, ALogP 3.49, HBA 5, HBD 1, PSA 68.39, QED 0.64
Compound (SMILES): Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c(C)n1-c1ccc(F)cc1
InChIKey: AATSFXAHBUYHMF-IAYHVCARSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.5, ALogP 2.85, HBA 7, HBD 1, PSA 107.95, QED 0.56
Compound (SMILES): CCn1c(C(=O)N2CCCC(C(=O)NCCc3ccc(C)cc3)C2)cc2sccc21
InChIKey: FTYHOMDFAYMDGA-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 423.58, ALogP 4.24, HBA 4, HBD 1, PSA 54.34, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)cc1OC
InChIKey: FTUDMWBEWHBVBN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 422.51, ALogP 3.74, HBA 6, HBD 1, PSA 69.56, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccco1
InChIKey: JKRZKHCIMKZLTP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 303.31, ALogP 2.13, HBA 6, HBD 1, PSA 91.76, QED 0.86
Compound (SMILES): CCOC(=O)C1CCN(C(c2cc(OC)c(OC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1
InChIKey: DRGSQIAKHGRUIU-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 490.58, ALogP 3.2, HBA 11, HBD 1, PSA 107.65, QED 0.48
Compound (SMILES): CN(CCNC(=O)C1CCC(=O)N(Cc2cccc(F)c2)C1)CCc1ccccc1
InChIKey: OCTDUJURRBYNIR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 411.52, ALogP 2.86, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(c2ccc(F)cc2)c2nnc(-c3ccccc3)o2)CC1
InChIKey: RJHKHWUIHVCMEY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 462.96, ALogP 5.75, HBA 5, HBD 0, PSA 45.4, QED 0.38
Compound (SMILES): Cc1cccc(C)c1OCc1cc(C(=O)N2CCCC2c2nonc2C)no1
InChIKey: SGHHXTIUHOAPSC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.42, ALogP 3.54, HBA 7, HBD 0, PSA 94.49, QED 0.67
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1F
InChIKey: PXPAAYJFLJZHKQ-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 421.54, ALogP 3.91, HBA 4, HBD 1, PSA 71.41, QED 0.81
Compound (SMILES): CC1(C)CC(=O)C=C(Nc2ccccc2O)C1
InChIKey: LOZHRRULCDUFNP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 231.29, ALogP 3.08, HBA 3, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCc3ccco3)c3c4ccccc4n(C)c3c2=O)cc1
InChIKey: XNWGEYRBSPQZBB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.45, ALogP 3.41, HBA 7, HBD 1, PSA 91.29, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(/C=C2\CCc3ccccc3C2=O)cc1
InChIKey: RERQTUGPOVUEME-FOWTUZBSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.35, ALogP 3.86, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CCCC1=[N+](CC(=O)c2ccccc2)CCn2c(C)ccc21.[Br-]
InChIKey: DDBCWBADYFDDAG-UHFFFAOYSA-M
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 295.41, ALogP 3.29, HBA 2, HBD 0, PSA 25.01, QED 0.61
Compound (SMILES): COC(=O)COc1ccc2c(c1C)O/C(=C\c1ccco1)C2=O
InChIKey: LOWSQVFEPKSUMC-ZSOIEALJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.29, ALogP 2.76, HBA 6, HBD 0, PSA 74.97, QED 0.64
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)c1C
InChIKey: XDDCWRDHDZXOCH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92452 nM (pChEMBL 4.033999919891357)
Descriptors: MW 408.41, ALogP 3.33, HBA 7, HBD 3, PSA 141.09, QED 0.32
Compound (SMILES): CCCN(CCC)C(=O)CC(c1ccc(F)cc1)c1ccco1
InChIKey: BRNRQJYJONRNPD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.4, ALogP 4.59, HBA 2, HBD 0, PSA 33.45, QED 0.71
Compound (SMILES): CC(=O)Oc1c(Cl)c(N2CCOCC2)c(OC(C)=O)c2ccccc12
InChIKey: XKFAXPOFXGENBT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.8, ALogP 3.18, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): COc1cccc(CN2CCN(C(S)=NCc3ccc(Cl)cc3)CC2)c1
InChIKey: ULFSEZIPIRNWAN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 389.95, ALogP 3.95, HBA 3, HBD 1, PSA 28.07, QED 0.48
Compound (SMILES): O=C(c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccccc2)CC1
InChIKey: FANKDNLKQLGNPO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.5, ALogP 3.83, HBA 7, HBD 0, PSA 66.63, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1NC(=O)c1ccco1)c1ccccc1
InChIKey: HKZJKVPJRCXGDZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 306.32, ALogP 3.78, HBA 3, HBD 2, PSA 71.34, QED 0.77
Compound (SMILES): COc1ccc2nc(C)c(C(N)=O)cc2c1
InChIKey: GKNDSJXHACKGDV-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 216.24, ALogP 1.65, HBA 3, HBD 1, PSA 65.21, QED 0.83
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)C1
InChIKey: FHYWRFKEVVXNAU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 444.55, ALogP 3.24, HBA 5, HBD 0, PSA 83.99, QED 0.64
Compound (SMILES): Cc1c(Br)c(=O)[nH]c(=O)n1COCc1ccccc1
InChIKey: UEBGZZUOCBFJIH-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 325.16, ALogP 1.78, HBA 4, HBD 1, PSA 64.09, QED 0.93
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(Cc2ccc(CO)o2)C1
InChIKey: MXJWZIOPVBMZKN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.37, ALogP 3.89, HBA 4, HBD 1, PSA 53.68, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)c2cc(S(=O)(=O)NCc3ccccc3OC)ccc2F)cc1
InChIKey: RKVHIXUYVCEXMK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 444.48, ALogP 3.57, HBA 5, HBD 2, PSA 93.73, QED 0.55