lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCN2C(=O)CC(Cc3ccc(Br)cc3)C2=O)cc1OC
InChIKey: CJXMDWMCQOPZLZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.31, ALogP 3.63, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): Cc1ccc(CNC(=O)C[S+]([O-])Cc2nc(-c3ccccc3C)oc2C)cc1
InChIKey: NNEUPUVAEKMORR-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 396.51, ALogP 3.83, HBA 4, HBD 1, PSA 78.19, QED 0.62
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nc3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3s2)cc1
InChIKey: XLIZSNQPHLLULU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 519.6, ALogP 4.13, HBA 8, HBD 1, PSA 105.67, QED 0.23
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1CCC(=O)N1CCc1ccccc1
InChIKey: BSKZLBXALRCJSJ-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 340.4, ALogP 2.68, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NCCSc2ccccc2)cc1
InChIKey: PUODBHNSIZAAAP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.49, ALogP 2.46, HBA 4, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C)o3)cc2)CC1
InChIKey: LNHOWTKXPIFORY-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 423.45, ALogP 1.09, HBA 8, HBD 1, PSA 134.94, QED 0.76
Compound (SMILES): CCCCCCCCNC(=O)CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C
InChIKey: SQPZRKHIHOSJAN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.62, ALogP 3.81, HBA 4, HBD 3, PSA 104.37, QED 0.38
Compound (SMILES): C=C(C)COc1ccc(-c2nc(N)ncc2Oc2ccccc2OCC)c(O)c1
InChIKey: DCQWFQSQTHYGSR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.44, ALogP 4.58, HBA 7, HBD 2, PSA 99.72, QED 0.54
Compound (SMILES): Cc1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1
InChIKey: AEYMVOFHFPTTBG-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 = 792.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.5, ALogP 4.28, HBA 5, HBD 0, PSA 47.34, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1C
InChIKey: GCUHHXWCQLSDQO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.55, ALogP 2.76, HBA 8, HBD 1, PSA 106.52, QED 0.47
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C\c3c(-c4ccccc4)[nH]c4ccccc34)C2=O)c1
InChIKey: SLXDNOTYQDXJOY-RCCKNPSSSA-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 421.46, ALogP 4.81, HBA 3, HBD 2, PSA 82.27, QED 0.37
Compound (SMILES): CC(NC(=O)Nc1ccccc1)C(c1ccccc1)N1CCOCC1
InChIKey: QNVUZVLYTMKDEP-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 339.44, ALogP 3.27, HBA 3, HBD 2, PSA 53.6, QED 0.88
Compound (SMILES): COc1cc2cc(-c3ccc(O)cc3O)nc(C)c2cc1OC
InChIKey: SIZZKZXYIRZRTK-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 311.34, ALogP 3.64, HBA 5, HBD 2, PSA 71.81, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1Sc1ccccc1)c1ccc(F)cc1
InChIKey: CWSTUGPLCMLZBC-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 323.39, ALogP 5.23, HBA 2, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): O=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(F)c(Cl)c1
InChIKey: QTWOWVPRKJDCPK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.84, ALogP 3.92, HBA 4, HBD 1, PSA 66.06, QED 0.69
Compound (SMILES): O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccccc1Sc1ccccc1
InChIKey: JBGBMNSIDKXEDC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.43, ALogP 3.27, HBA 5, HBD 1, PSA 82.34, QED 0.4
Compound (SMILES): CC/C(NCc1ccco1)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: KKEZGTMWHNCESU-FOCLMDBBSA-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 = 2375.6 nM (pChEMBL 5.619999885559082)
Descriptors: MW 353.38, ALogP 2.31, HBA 5, HBD 2, PSA 91.65, QED 0.61
Compound (SMILES): COc1cc(/C=C/C(=O)NC(C)(C)C)ccc1OCc1ccccc1
InChIKey: PAFDHYZZBXGAHT-ACCUITESSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.44, ALogP 4.2, HBA 3, HBD 1, PSA 47.56, QED 0.8
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc(O)cc(NS(=O)(=O)c3ccccc3)n2)cc1
InChIKey: WTZGKLFNRYNKOY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.54, ALogP 3.28, HBA 7, HBD 3, PSA 121.28, QED 0.36
Compound (SMILES): CCCCC(c1nnnn1CCOC)N1CCN(Cc2ccccc2)CC1.Cl
InChIKey: SDCCDLUQUDJRKT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.52, ALogP 2.37, HBA 7, HBD 0, PSA 59.31, QED 0.64
Compound (SMILES): CC(CC(=O)Nc1ccccc1)n1ccnc1
InChIKey: GPXFAKIOKWJEMV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 229.28, ALogP 2.47, HBA 3, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): O=C(Cc1cccs1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: NNOOCVHLWVYJFW-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 331.4, ALogP 2.55, HBA 5, HBD 0, PSA 66.69, QED 0.64
Compound (SMILES): Cn1ccnc1C1CCCCN1Cc1nc(Cc2cccc(C(F)(F)F)c2)no1
InChIKey: ZTWUCZBTBPRWPJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.42, ALogP 4.14, HBA 6, HBD 0, PSA 59.98, QED 0.64
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(c3ccc(C(N)=O)cc3)N=C2C)ccc1OC(=O)c1cccs1
InChIKey: RVHLEPMIMLZTGK-UYRXBGFRSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 475.53, ALogP 4.27, HBA 7, HBD 1, PSA 111.29, QED 0.31
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)N(C)Cc3ccccc3)c3ccccc3c2=O)cc1OC
InChIKey: FOJOGNPAPVKZNK-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 486.53, ALogP 2.79, HBA 7, HBD 1, PSA 102.76, QED 0.41
Compound (SMILES): Cc1nn2c(-c3cccnc3)ccnc2c1-c1ccccc1
InChIKey: YXHJWRIAKFQKER-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.34, ALogP 3.77, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCSC2c2ccc(OC)c(OC)c2)cc1
InChIKey: IVTLLFZPQLXFHZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 395.5, ALogP 3.15, HBA 6, HBD 0, PSA 65.07, QED 0.75
Compound (SMILES): N#Cc1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCCC2
InChIKey: ZXDVIAKMTXGQTC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.47, ALogP 3.5, HBA 7, HBD 1, PSA 108.5, QED 0.61
Compound (SMILES): O=S1(=O)CCC(NC(=S)SCCOc2ccccc2)C1
InChIKey: UEXGFLKRTHATNV-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 331.48, ALogP 1.86, HBA 5, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): COC(=O)C1CCN(C(=O)Cc2ccc(Br)cc2)CC1
InChIKey: MUYZXUVUWSNUJI-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 340.22, ALogP 2.4, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CCCNCCC(c1ccco1)c1ccccc1OC
InChIKey: SNTRWRFPXFTCOV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 273.38, ALogP 3.81, HBA 3, HBD 1, PSA 34.4, QED 0.74
Compound (SMILES): O=C(CCl)N1N=C(c2cccs2)CC1c1ccco1
InChIKey: STUMPUWOJMTVDV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.76, ALogP 3.26, HBA 4, HBD 0, PSA 45.81, QED 0.82
Compound (SMILES): Cc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccccc1
InChIKey: ZREFDPIHGYTGJU-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 393.52, ALogP 3.02, HBA 6, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): CC(C)CSC1=NSC2=NC(=O)/C(=C\c3ccccc3)C(=N)N12
InChIKey: BXZRGRLVENRJCI-XWFJYDPRSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.47, ALogP 3.65, HBA 5, HBD 1, PSA 68.88, QED 0.67
Compound (SMILES): Cc1sc2nc(SCC(=O)N(CCO)CCO)n(C3CCCCC3)c(=O)c2c1C
InChIKey: VZJWNEXVTODEFC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.6, ALogP 2.49, HBA 8, HBD 2, PSA 95.66, QED 0.48
Compound (SMILES): CCC(C)NC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3
InChIKey: YLQRKOKQWYRNLK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 415.47, ALogP 2.77, HBA 8, HBD 1, PSA 95.59, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=S)NC(=O)Cc4ccccc4)ccc3o2)cc1
InChIKey: WURFNOHTPMOKEU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.49, ALogP 4.56, HBA 5, HBD 2, PSA 76.39, QED 0.46
Compound (SMILES): COc1ccc2cc(-c3csc(-c4cccnc4)n3)ccc2c1
InChIKey: YTUAEVFYNHYGIU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.4, ALogP 5.03, HBA 4, HBD 0, PSA 35.01, QED 0.53
Compound (SMILES): CCOc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1.Cl
InChIKey: UXWDDHIHUNKPIJ-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 578.76, ALogP 5.04, HBA 7, HBD 0, PSA 83.05, QED 0.26
Compound (SMILES): Cc1cc(C)n(CC(=O)c2ccc(Br)cc2)c(=O)c1C#N
InChIKey: TXNPSPGFEFUFHZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.2, ALogP 2.98, HBA 4, HBD 0, PSA 62.86, QED 0.8
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NCc1ccc2c(c1)OCO2
InChIKey: VDACVOARPDKQHL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.83, ALogP 4.08, HBA 3, HBD 2, PSA 42.85, QED 0.5
Compound (SMILES): CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: ZWKBEYIDQZQZLL-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 409.37, ALogP 2.83, HBA 4, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): CCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: MYVRWEYCAJMFRG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.45, ALogP 0.73, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): COC(=O)c1cn(C(=O)c2cccc(C)c2)c2ccccc12
InChIKey: CPPYTFDIQUQYCF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.32, ALogP 3.42, HBA 4, HBD 0, PSA 48.3, QED 0.68
Compound (SMILES): COCCCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: XMMRXXQGXGGSIB-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 331.74, ALogP 2.67, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4cccnc4)ccc3c2=O)cc1
InChIKey: RTLGTNBHXFMBPX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.48, ALogP 3.38, HBA 6, HBD 2, PSA 89.01, QED 0.49
Compound (SMILES): CC1CN(C2=Nc3cccc4cccc2c34)CC(C)O1
InChIKey: MPJGCTCFSMTLIU-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 266.34, ALogP 3.34, HBA 3, HBD 0, PSA 24.83, QED 0.73
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CNC(=O)c1ccco1
InChIKey: CBPLAGGTAPCIPH-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 302.29, ALogP 1.43, HBA 5, HBD 2, PSA 97.64, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)NC(=O)NCc1ccco1)CC2
InChIKey: ZXCMRGHBTHAYLZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.41, ALogP 1.68, HBA 6, HBD 2, PSA 93.04, QED 0.8
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NC1CCCC1
InChIKey: JXDKRENUYDTXIY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 268.81, ALogP 4.1, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): NN/C(=C\[N+](=O)[O-])Nc1ccc(Cl)cc1
InChIKey: LTSHFFRMSMRSGJ-YVMONPNESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.64, ALogP 1.29, HBA 5, HBD 3, PSA 93.22, QED 0.41
Compound (SMILES): CC(=O)c1ccccc1Oc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12
InChIKey: VWTBIWVLNCOIGD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.57, ALogP 5.25, HBA 8, HBD 0, PSA 64.55, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCCCC1
InChIKey: LGVPGNXEZJDHJJ-BOPFTXTBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.36, ALogP 3.59, HBA 5, HBD 1, PSA 62.91, QED 0.87
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCCC2)N2CCOCC2)cc1
InChIKey: XTCVQJOASZBBSX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.45, ALogP 2.82, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): C=CCn1c(Cc2cccs2)nnc1SC/C=C/c1ccccc1
InChIKey: CJQWNSKJVCWJMG-UXBLZVDNSA-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 353.52, ALogP 4.92, HBA 5, HBD 0, PSA 30.71, QED 0.43
Compound (SMILES): C=CCN(CC=C)CCOc1ccccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: QVJSBWUFUVQRDA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 262.31, ALogP 2.65, HBA 4, HBD 0, PSA 55.61, QED 0.39
Compound (SMILES): CC1=NN(Cc2ccccc2)C(=O)C1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIKey: OHFPJFDKCJZTDM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.85, ALogP 4.12, HBA 4, HBD 0, PSA 80.25, QED 0.79
Compound (SMILES): N#Cc1sc2nc3c(c(-c4ccco4)c2c1N)CCCC3
InChIKey: MHQFILXFNJKKCL-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.37, ALogP 3.89, HBA 5, HBD 1, PSA 75.84, QED 0.74
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)O
InChIKey: JFXMBXPVJHNYCO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 285.13, ALogP 3.24, HBA 3, HBD 1, PSA 55.12, QED 0.94
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)cc1
InChIKey: XBUJVGJEUVYJGW-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 423.49, ALogP 3.23, HBA 5, HBD 1, PSA 96.44, QED 0.64
Compound (SMILES): COc1cc2cc(CN(CCN3CCCC3)C(=O)Nc3ccccc3Cl)c(O)nc2cc1OC
InChIKey: QXQLLIFRBJGOTJ-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 484.98, ALogP 4.74, HBA 6, HBD 2, PSA 87.16, QED 0.48
Compound (SMILES): CCN(CC)CCC(=O)c1ccc(F)cc1.Cl
InChIKey: AKNWAXJGJZVLIU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 223.29, ALogP 2.74, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCOc1ccc(N/C(=C(/C(=O)C(=O)N2CCOCC2)C(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: CHQSGTNPKSMRNB-OCEACIFDSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 484.55, ALogP 4.22, HBA 6, HBD 1, PSA 84.94, QED 0.16
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)N4CCNC4=O)c3)cc2C(F)(F)F)CC1
InChIKey: AZJMVUHGKDUETK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 8713 nM (pChEMBL 5.059999942779541)
Descriptors: MW 532.57, ALogP 3.96, HBA 5, HBD 3, PSA 97.02, QED 0.52
Compound (SMILES): CCn1nc(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O
InChIKey: HTGWBWOJEGBCJF-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 415.47, ALogP 2.02, HBA 7, HBD 0, PSA 98.57, QED 0.57
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: HAGQIFZQKPZTGB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 360.48, ALogP 2.51, HBA 4, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): Cc1nn2c(O)c3c(nc2c1-c1ccccc1)CCCC3
InChIKey: DBGYVGHZDUOFGM-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 279.34, ALogP 3.29, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): CC1=C(C(=O)OC2CCCCCCC2)C(c2cc3c(cc2Br)OCO3)CC(=O)N1
InChIKey: CZVHUYZQVDZEOU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.36, ALogP 4.71, HBA 5, HBD 1, PSA 73.86, QED 0.66
Compound (SMILES): Cc1ccccc1CSCC(=O)NCc1ccco1
InChIKey: HIKGELSNAIKQBI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.37, ALogP 3.14, HBA 3, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)CS2
InChIKey: GXDXWJCPGYSRHI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 429.52, ALogP 2.53, HBA 5, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): Cl.OC(COCCOc1ccc(Br)cc1)CN1CCN(Cc2ccccc2)CC1
InChIKey: SUESJQDJRFFCHG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 449.39, ALogP 3.02, HBA 5, HBD 1, PSA 45.17, QED 0.57
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)N1CCCC(c2nc(O)c3nnn(Cc4ccc5c(c4)OCCO5)c3n2)C1
InChIKey: PKIKIRVUEMAEKH-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  30500 nM (pChEMBL 4.515999794006348)
Descriptors: MW 543.01, ALogP 2.97, HBA 10, HBD 1, PSA 132.56, QED 0.4
Compound (SMILES): Nc1nnc(Cc2c[nH]c3ccccc23)s1
InChIKey: SCTCFEMYJYGVJN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 230.3, ALogP 2.19, HBA 4, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1Cc1ccccc1
InChIKey: CRQYHVZVESOYCP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.61, ALogP 2.26, HBA 7, HBD 0, PSA 88.4, QED 0.49
Compound (SMILES): CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: HEFRANZKCVQJQK-UXBLZVDNSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 436.3, ALogP 4.08, HBA 4, HBD 1, PSA 92.55, QED 0.38
Compound (SMILES): CCCCOc1ccc(C(=O)NCc2ccncc2)cc1
InChIKey: WHEBUQMZGLKZEK-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 284.36, ALogP 3.19, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): COc1ccc2c(c1)c(C(=O)CN1CCN(C(=O)c3ccco3)CC1)c(C)n2C
InChIKey: ZOHVOLLBDYQIEO-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 395.46, ALogP 2.73, HBA 6, HBD 0, PSA 67.92, QED 0.62
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2CCCCC2)c1
InChIKey: NIXQYZZXCRPVFC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.53, ALogP 3.57, HBA 5, HBD 1, PSA 92.78, QED 0.68
Compound (SMILES): CCOc1cc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)ccc1OC.O=C(O)C(=O)O
InChIKey: PASFOFAULZRVAX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.51, ALogP 4.21, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCCc2ccccc21
InChIKey: CMIYMWHBLLWGMK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.44, ALogP 3.65, HBA 4, HBD 2, PSA 74.43, QED 0.68
Compound (SMILES): CCN(CC)C(=O)COn1c(SCC(=O)N(CC)CC)nc2ccccc2c1=O
InChIKey: XOWPGLABLGZTBB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.54, ALogP 1.65, HBA 7, HBD 0, PSA 84.74, QED 0.43
Compound (SMILES): Cc1ccc(-c2[nH]c3ccccc3c2SCCN)cc1
InChIKey: NIHAVSQKGMJQLB-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 282.41, ALogP 4.19, HBA 2, HBD 2, PSA 41.81, QED 0.7
Compound (SMILES): Cn1c(Cl)cnc1C1CC(=O)c2cc(Cl)ccc2O1
InChIKey: BQUMGFRLVADWIE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.14, ALogP 3.43, HBA 4, HBD 0, PSA 44.12, QED 0.81
Compound (SMILES): CC(OC(=O)c1ccccc1NCc1ccco1)C(=O)Nc1ncc(Cl)cc1Cl
InChIKey: MHZIWMVRYRQHPV-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 434.28, ALogP 4.78, HBA 6, HBD 2, PSA 93.46, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(NC(=O)/C=C/c2ccc(OC)cc2OC)Nc2ccccc2N=C1C
InChIKey: MNLPVZBEZVHXKO-ACCUITESSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.48, ALogP 3.83, HBA 7, HBD 2, PSA 98.25, QED 0.51
Compound (SMILES): O=C(C1CC1c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: WMFOPLJIWZTKHV-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 340.85, ALogP 3.79, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(SCc2ccc(Cl)cc2)n1
InChIKey: CIVIUEATLQYLCR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.88, ALogP 5.05, HBA 5, HBD 0, PSA 43.08, QED 0.37
Compound (SMILES): CCNc1nc(CN2CCCCC2)nc2scc(-c3ccccc3)c12
InChIKey: BRYADXWQXOCNNO-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 352.51, ALogP 4.78, HBA 5, HBD 1, PSA 41.05, QED 0.72
Compound (SMILES): COc1ccc(N2CCC(CN=C(S)Nc3c(C)cc(C)cc3C)C2)cc1
InChIKey: FXHGJVWNQLIDGU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.56, ALogP 4.84, HBA 3, HBD 2, PSA 36.86, QED 0.44
Compound (SMILES): COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCC1=CCCCC1
InChIKey: YOGQPJCRUPOHMS-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 385.51, ALogP 2.39, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): O=C(COC(=O)CNC(=O)c1cccc(F)c1)NCCC1=CCCCC1
InChIKey: GBKGFVVDKGTMPE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.4, ALogP 2.11, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): O=C(c1cc(-c2ccc(Br)cc2)on1)N1CCCC1
InChIKey: FVJBNSVRMDASEL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 321.17, ALogP 3.34, HBA 3, HBD 0, PSA 46.34, QED 0.85
Compound (SMILES): CN1CCC(N(C)C(=O)CCc2nc3ccccc3n2-c2ccccc2)CC1
InChIKey: WFNURKSBVMGKKW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.5, ALogP 3.51, HBA 4, HBD 0, PSA 41.37, QED 0.68