lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCn1c(-c2ccc(OC)cc2)cnc1SCC(=O)Nc1ccc(OC)cc1OC
InChIKey: DWQNLWBDTQILKE-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 457.55, ALogP 3.95, HBA 8, HBD 1, PSA 83.84, QED 0.44
Compound (SMILES): Cn1cccc1C(=O)NCCc1ccccc1
InChIKey: PDOPQVBMUMHBGQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.29, ALogP 2, HBA 2, HBD 1, PSA 34.03, QED 0.85
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccco1)N1CCN(Cc2cccc3ccccc23)CC1
InChIKey: KRYARJYSOQXPDL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.39, ALogP 3.39, HBA 3, HBD 0, PSA 36.69, QED 0.74
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)c3c(C(F)(F)F)cc(O)nc32)n1
InChIKey: XKWQQHVZYMRZNN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.28, ALogP 2.86, HBA 6, HBD 1, PSA 76.72, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n(-c3ccccc3O)cc2n(C)c1=O
InChIKey: LFPHFKNYYHMJIF-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 347.37, ALogP 2.4, HBA 6, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): CC1(C)NC(=O)N(CC(O)Cn2c3ccccc3c3ccccc32)C1=O
InChIKey: FQIJHWORSKDRDL-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 351.41, ALogP 2.49, HBA 4, HBD 2, PSA 74.57, QED 0.71
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCCCn2ccnc2)cc1C
InChIKey: BTAKJVVUIDPSCI-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 307.42, ALogP 2.18, HBA 4, HBD 1, PSA 63.99, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: CYGZODPPWUAGEI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.36, ALogP 1.86, HBA 6, HBD 3, PSA 130.44, QED 0.54
Compound (SMILES): CCc1cc(C(=O)c2ccc(Br)cc2)c(NC(=O)CN(CC)CC)s1
InChIKey: BHSRRSSPLRUDNV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.38, ALogP 4.58, HBA 4, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): CCN(CC)Cc1c(C(=O)OC)nnn1-c1nonc1N
InChIKey: QSEDTBNFQLWZSQ-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 295.3, ALogP -0.14, HBA 10, HBD 1, PSA 125.19, QED 0.72
Compound (SMILES): COc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)cc1OC
InChIKey: NFPVHBQOTYJDCW-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.49, ALogP 2.69, HBA 7, HBD 0, PSA 81.45, QED 0.57
Compound (SMILES): Fc1cnc(N2CCc3ccccc32)nc1N1CCc2ccccc21
InChIKey: RQFFCEPEXOAEFN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.38, ALogP 4, HBA 4, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CSC2
InChIKey: VLCJUHUAIHWAJV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.59, ALogP 3.42, HBA 6, HBD 1, PSA 84.3, QED 0.8
Compound (SMILES): COc1ccc2nc(-c3cccc(F)c3)cc(O)c2c1
InChIKey: CKSHHANNMOXYSM-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 269.28, ALogP 3.76, HBA 3, HBD 1, PSA 42.35, QED 0.77
Compound (SMILES): CCOC(=O)c1nnc(-c2ccccc2)o1
InChIKey: IHWHTIPPAPNKLN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 1.91, HBA 5, HBD 0, PSA 65.22, QED 0.74
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)c1
InChIKey: RRXOQHKFIASACK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.48, ALogP 3.81, HBA 3, HBD 2, PSA 78.51, QED 0.86
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccsc3)C2=O)cc1C
InChIKey: ZMCVZIPHWDDWGM-RIYZIHGNSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.38, ALogP 3.03, HBA 4, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): COc1ccc(C2=CC(=O)N(Nc3ccccc3)C2=O)cc1
InChIKey: XNDZMHVXWPVBFR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.31, ALogP 2.47, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): CCOc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccc([N+](=O)[O-])cc3)nc2C)cs1
InChIKey: IEKSKMKDIPFORQ-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 481.56, ALogP 5.88, HBA 9, HBD 2, PSA 119.28, QED 0.24
Compound (SMILES): CC(NC(N)=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: SVNKUDAMZJRCHP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.3, ALogP 2.79, HBA 4, HBD 4, PSA 130.39, QED 0.56
Compound (SMILES): Cn1ncc(Br)c1C(=O)Nc1c(F)c(F)cc(F)c1F
InChIKey: JHHHPNFVBMNTMI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.09, ALogP 2.99, HBA 3, HBD 1, PSA 46.92, QED 0.67
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)CN1CCOCC1
InChIKey: ANSPUMORNITVIS-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 332.36, ALogP 1.88, HBA 6, HBD 1, PSA 81.01, QED 0.84
Compound (SMILES): CC1(C)CC(=O)C(=NNc2ccc(Br)cc2)C(=O)C1
InChIKey: RSBZSEBLXLCJDF-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91080 nM (pChEMBL 4.040999889373779)
Descriptors: MW 323.19, ALogP 3.18, HBA 4, HBD 1, PSA 58.53, QED 0.85
Compound (SMILES): CCOc1ccc(NC(=O)C2CCN(c3nnnn3-c3ccccc3)CC2)cc1
InChIKey: ZWXZFCRRFQRJPF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.46, ALogP 2.92, HBA 7, HBD 1, PSA 85.17, QED 0.69
Compound (SMILES): CC(=O)C(Sc1ccc2nnc(-c3ccc(C)cc3)n2n1)C(C)=O
InChIKey: UWGJWBOJXKQYLV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.41, ALogP 2.74, HBA 7, HBD 0, PSA 77.22, QED 0.52
Compound (SMILES): O=C(CCCOc1ccccc1)Nc1nc2ccccc2[nH]1
InChIKey: YMCXJDMPCASFHB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.34, ALogP 3.36, HBA 3, HBD 2, PSA 67.01, QED 0.69
Compound (SMILES): CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)O
InChIKey: DUKFHIGXONGPIO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.4, ALogP 2.6, HBA 7, HBD 1, PSA 90.13, QED 0.66
Compound (SMILES): CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1CC
InChIKey: VFUQCVISNLTNOK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 525.63, ALogP 3.57, HBA 7, HBD 1, PSA 114.9, QED 0.42
Compound (SMILES): O=C(O)C/C(=C\c1ccc2c(c1)OCO2)c1nc2ccccc2s1
InChIKey: AOTVRDZAFREXAH-KPKJPENVSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of Glyoxalase-1 (unknown origin) assessed as inhibition of S-D-lactoylglutathione formation using MG and reduced glutathione as substrate by spectrophotometric method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 339.37, ALogP 4.04, HBA 5, HBD 1, PSA 68.65, QED 0.78
Compound (SMILES): CCC(=O)c1ccc(OCC(O)CN(CCc2ccccc2)Cc2ccccc2)cc1.Cl
InChIKey: PIPPCUVCDCDBGW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.55, ALogP 4.76, HBA 4, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): Cc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCO4)c2=O)cc1C
InChIKey: YPWGATKMPLJETN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.37, ALogP 2.12, HBA 6, HBD 2, PSA 102.42, QED 0.73
Compound (SMILES): O=C(COC(=O)/C=C/c1ccco1)Nc1ccccc1
InChIKey: RKNZOMVRBXZBRY-CMDGGOBGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 271.27, ALogP 2.47, HBA 4, HBD 1, PSA 68.54, QED 0.67
Compound (SMILES): CCOc1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c1
InChIKey: BAGAXQJXECWWPV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.51, ALogP 4.52, HBA 5, HBD 1, PSA 84.67, QED 0.56
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)Oc3ccc(NC(C)=O)cc3)cc2c1
InChIKey: UHBUTDNQELOJPO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.33, ALogP 2.98, HBA 6, HBD 1, PSA 94.84, QED 0.44
Compound (SMILES): O=C(NCc1ccco1)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIKey: HOJPWZFOHWPMEU-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 338.41, ALogP 3.5, HBA 3, HBD 1, PSA 62.55, QED 0.93
Compound (SMILES): CCOc1ccc2nc(C)cc(O)c2c1
InChIKey: XRQJZFPDCHMABR-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 203.24, ALogP 2.65, HBA 3, HBD 1, PSA 42.35, QED 0.82
Compound (SMILES): CN(C)c1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2csnn2)C2CC2)cc1
InChIKey: QENMMKTVMQNPRT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.54, ALogP 2.86, HBA 6, HBD 1, PSA 78.43, QED 0.81
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1
InChIKey: UBUBRZOGSJEYHY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.95, ALogP 4.76, HBA 3, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)C2C3CCC4C(CCC32)C4(Cl)Cl)c1
InChIKey: ILZRVBWTTJKFOR-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 338.28, ALogP 4.79, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): Cc1ccc(Nc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1C
InChIKey: DFBKENMRSFREPD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.35, ALogP 3.81, HBA 5, HBD 1, PSA 77.17, QED 0.59
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: XJRCBCDSXLCYBN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.3, ALogP 2.41, HBA 5, HBD 2, PSA 80.64, QED 0.51
Compound (SMILES): CC(O)c1n(C)c(Cl)c[n+]1C.[I-]
InChIKey: GPCFGSBHPLITGI-UHFFFAOYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 175.64, ALogP 0.56, HBA 2, HBD 1, PSA 29.04, QED 0.62
Compound (SMILES): O=C(CC1SC(=O)N(c2ccccc2)C1=O)Nc1ccc(Cl)cc1
InChIKey: TUCYRPCXYMXXHC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.82, ALogP 3.94, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): O=C(CCl)Nc1ccc(-c2ccccc2)cc1
InChIKey: IDXDZLUJUXGKJZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 245.71, ALogP 3.53, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCC(C)NC(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1
InChIKey: CNWMQUFTJVLDKB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.55, ALogP 5.02, HBA 7, HBD 1, PSA 80.91, QED 0.42
Compound (SMILES): C=CCn1c(C)cc(/C(O)=C(/C([S-])=Nc2ccc(OC(F)F)cc2)[n+]2ccc(N(C)C)cc2)c1C
InChIKey: IETRANXYNRVWBX-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 498.6, ALogP 5.41, HBA 6, HBD 1, PSA 53.87, QED 0.11
Compound (SMILES): Cc1cc(N=C(NS(=O)(=O)c2ccc(F)cc2)c2ccccc2)n(-c2ccccc2)n1
InChIKey: PWDNMPLAKSSQFN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.5, ALogP 4.38, HBA 5, HBD 1, PSA 76.35, QED 0.37
Compound (SMILES): COc1ccc(-c2cc(C(=O)N(C)Cc3ccccc3)c3ccccc3n2)cc1
InChIKey: IJZQJCWFDRLXDY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.46, ALogP 5.18, HBA 3, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): O=C(CSc1ncnc2ccccc12)c1ccc2c(c1)OCCO2
InChIKey: IVCHVIFOMLOYGO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 338.39, ALogP 3.38, HBA 6, HBD 0, PSA 61.31, QED 0.41
Compound (SMILES): COc1ccccc1-n1c([S-])c(C(=O)Nc2ccccc2C(F)(F)F)[n+]2ccc(C(=O)NCCO)cc12
InChIKey: FFISASAJWWPCTK-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 6821.86 nM (pChEMBL 5.170000076293945)
Descriptors: MW 530.53, ALogP 3.12, HBA 6, HBD 3, PSA 96.69, QED 0.25
Compound (SMILES): Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)sc2c1
InChIKey: LSGWCDXVYAOQAP-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 380.49, ALogP 5.07, HBA 4, HBD 1, PSA 59.06, QED 0.54
Compound (SMILES): Cc1cccc(N2CCN(C(S)=NC3CCCCC3)CC2)c1C
InChIKey: CNGJXPZMLJLNFT-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 331.53, ALogP 4.04, HBA 2, HBD 1, PSA 18.84, QED 0.5
Compound (SMILES): Cc1ccc(OCCCSc2ncccn2)cc1C
InChIKey: RAJZBBOFQGODLL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.39, ALogP 3.65, HBA 4, HBD 0, PSA 35.01, QED 0.46
Compound (SMILES): CC(C)n1cc[n+](C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: OBMFBWAHZTYUSZ-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 421.48, ALogP 3.37, HBA 5, HBD 0, PSA 91.19, QED 0.59
Compound (SMILES): O=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MWFNHAUXOMDUFH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.81, ALogP 2.54, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): O=C(c1cnn2ccccc12)N1CCN(C2CCCCC2)CC1
InChIKey: LTHXSLFUXIYRPX-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 312.42, ALogP 2.42, HBA 4, HBD 0, PSA 40.85, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: AACNFBWTGDBFJF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.88, ALogP 3.02, HBA 4, HBD 1, PSA 66.84, QED 0.88
Compound (SMILES): Cc1cc(C)c(OCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(C)c1
InChIKey: LTMPFZXPQGNXEH-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 7685 nM (pChEMBL 5.110000133514404)
Descriptors: MW 441.88, ALogP 4.41, HBA 4, HBD 0, PSA 45.67, QED 0.7
Compound (SMILES): O=C(O)c1cc2cc(Oc3ccccc3)ccc2[nH]1
InChIKey: KIVFYFCCEIOXCO-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 253.26, ALogP 3.66, HBA 2, HBD 2, PSA 62.32, QED 0.75
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)C3CCCN(Cc4nccn4C)C3)cc2)c1
InChIKey: MZZVNPBWTWSPEF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.51, ALogP 3.95, HBA 5, HBD 1, PSA 59.39, QED 0.68
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(=O)n(C)c1=O
InChIKey: MZRVWCNBBYFVRI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.47, ALogP 0.73, HBA 6, HBD 0, PSA 81.38, QED 0.79
Compound (SMILES): Cc1cccc(C(=O)c2c(N)sc3c2CCC(C)C3)c1
InChIKey: LVFUJBNKVVMXQX-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 285.41, ALogP 3.99, HBA 3, HBD 1, PSA 43.09, QED 0.85
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cncc(-c2ccc(F)cc2)c1
InChIKey: BARDBICTUIMGSH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 379.39, ALogP 3.53, HBA 6, HBD 1, PSA 98.23, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: BYZBNLVKTLXVTR-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 342.44, ALogP 4.5, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1cccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)c1
InChIKey: ONIBKVRRTINAND-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.39, ALogP 2.24, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(OC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIKey: SFBNFKRRYXPMQF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 428.44, ALogP 3.84, HBA 5, HBD 1, PSA 92.78, QED 0.37
Compound (SMILES): O=C(c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: DLLOTQFTMYADKC-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 473.94, ALogP 3.33, HBA 5, HBD 1, PSA 99.93, QED 0.61
Compound (SMILES): O=C(COc1ccc(F)cc1)c1c(O)cc(O)cc1O
InChIKey: VRPJHAVMJOICKC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.24, ALogP 2.2, HBA 5, HBD 3, PSA 86.99, QED 0.75
Compound (SMILES): N#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1ccc(Cl)cc1
InChIKey: GHSSBWKLEGPJLW-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 385.88, ALogP 4.15, HBA 5, HBD 0, PSA 60.48, QED 0.79
Compound (SMILES): N#Cc1c(N2CCOCC2)nsc1-c1ccc(C(F)(F)F)cc1
InChIKey: QTRMOWXXRJRVJV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.34, ALogP 3.54, HBA 5, HBD 0, PSA 49.15, QED 0.84
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc3ccccn3n2)cc1OCC
InChIKey: SFFJMNDQPRUWEK-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 353.42, ALogP 3.1, HBA 5, HBD 1, PSA 64.86, QED 0.68
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc2ccccc2n1
InChIKey: YJHVUWMPEWYYIX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.42, ALogP 4.48, HBA 3, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): CCCC[C@@H]1CN=C(S)N1CCc1cccc(F)c1
InChIKey: YDXFMKOFFXBPLW-CQSZACIVSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 280.41, ALogP 3.53, HBA 2, HBD 1, PSA 15.6, QED 0.79
Compound (SMILES): O=C(NCCO)C1(c2ccccc2)CCCC1
InChIKey: ANQFXZKIHALIGT-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 233.31, ALogP 1.61, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): CC1CCN(C(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)CC1
InChIKey: SJRUQZAWWAAFJG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.55, ALogP 3.69, HBA 6, HBD 0, PSA 55.95, QED 0.56
Compound (SMILES): Cc1ccc(Nc2ccc([N+](=O)[O-])nc2[N+](=O)[O-])cc1
InChIKey: FIJBWQXJDJXKRN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 274.24, ALogP 2.95, HBA 6, HBD 1, PSA 111.2, QED 0.68
Compound (SMILES): COc1ccccc1NC(=O)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2nc1O
InChIKey: WSJLBKRPKHWDIQ-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 431.49, ALogP 5.39, HBA 5, HBD 2, PSA 87.83, QED 0.43
Compound (SMILES): O=C(Nc1ccc(-c2noc(-c3cccs3)n2)cc1)c1cccnc1
InChIKey: HMZVTBHSSAEYDI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.39, ALogP 4.11, HBA 6, HBD 1, PSA 80.91, QED 0.6
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(Br)cc3)cc2)c1C
InChIKey: GYNQMMJRVUPXIL-QXMHVHEDSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 476.35, ALogP 4.66, HBA 6, HBD 2, PSA 101.3, QED 0.38
Compound (SMILES): Cc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: CTNBTTIMTWNDOW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 236.27, ALogP 3.71, HBA 3, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): CCc1ccc2oc(-c3cccc(N)c3)nc2c1
InChIKey: CPAMZMMYEPRNLO-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 238.29, ALogP 3.64, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): CCn1c2ccccc2c2cc(C3C(C#N)=C(C)NC(C)=C3C#N)ccc21
InChIKey: NUBCXYPWGVRQCP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.44, ALogP 5.1, HBA 4, HBD 1, PSA 64.54, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(Nc2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIKey: KKSGMDHECXTUMM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 447.52, ALogP 3.95, HBA 6, HBD 3, PSA 127.07, QED 0.43
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Br)o1
InChIKey: ORBGYVKKSPSPGR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.32, ALogP 3.86, HBA 4, HBD 1, PSA 79.62, QED 0.8
Compound (SMILES): Cc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: VCRYKKJSLYCBHY-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.9, ALogP 4.45, HBA 7, HBD 0, PSA 95.1, QED 0.44
Compound (SMILES): COc1ccccc1NC(=O)c1coc(=O)c(Br)c1
InChIKey: FBFAOPRTISEQIQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.13, ALogP 2.66, HBA 4, HBD 1, PSA 68.54, QED 0.94
Compound (SMILES): COc1ccc(-c2ccc(=O)n(CC(=O)NCc3ccco3)n2)cc1
InChIKey: NPXFXEYRHOXJDQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.35, ALogP 1.83, HBA 6, HBD 1, PSA 86.36, QED 0.74
Compound (SMILES): CCOc1cc(/C=C2/COc3ccccc3C2=O)ccc1OCC(=O)N(C)C
InChIKey: FAICLUYBESLDNJ-WJDWOHSUSA-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 381.43, ALogP 3.21, HBA 5, HBD 0, PSA 65.07, QED 0.72
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(OC)c3)cn2)cc1
InChIKey: PGFXWQORMPJCNA-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 377.4, ALogP 3.6, HBA 5, HBD 2, PSA 89.55, QED 0.69
Compound (SMILES): O=Cc1ccc2cccc3c2c1N=C(C(F)(F)F)N3
InChIKey: FRZCJQMDGWOKDO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 264.21, ALogP 3.67, HBA 3, HBD 1, PSA 41.46, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(C(S)=NCCCO)cc1
InChIKey: JNASYHWJWDSROY-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 252.34, ALogP 1.7, HBA 3, HBD 3, PSA 61.69, QED 0.32
Compound (SMILES): Cc1ccc2nc(O)c(CN(CC3COCCO3)C(=O)Nc3ccccc3C)cc2c1
InChIKey: ATRPJFMVRDRSER-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.5, ALogP 4.01, HBA 5, HBD 2, PSA 83.92, QED 0.65
Compound (SMILES): O=C(Nc1cccc(O)c1)c1c(O)nc2ccccc2c1O
InChIKey: JFHRQAGLXHCZAR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 296.28, ALogP 2.6, HBA 5, HBD 4, PSA 102.68, QED 0.58