lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1NC(=O)CSCc1nc2ccccc2[nH]1
InChIKey: RTDNZMVCIYJFIO-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 327.41, ALogP 3.44, HBA 4, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): CCC1C(=O)N=C(SCC(=O)Nc2ccccc2)NC1=O
InChIKey: RWTBIZQIXIVTAW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 305.36, ALogP 1.4, HBA 4, HBD 2, PSA 87.63, QED 0.82
Compound (SMILES): CN(CCO)c1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+](=O)[O-]
InChIKey: LQRYDNVTECZQPF-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 403.45, ALogP 3.32, HBA 10, HBD 1, PSA 118.42, QED 0.38
Compound (SMILES): COc1cc2nncc(SCc3ccc(Cl)c(Cl)c3)c2cc1OC
InChIKey: KYOLURBOMPBIKI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.28, ALogP 5.25, HBA 5, HBD 0, PSA 44.24, QED 0.57
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2ncccn2)c(C#N)c1C
InChIKey: NVQPPBBDHPAGGN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.44, ALogP 2.63, HBA 8, HBD 1, PSA 104.97, QED 0.48
Compound (SMILES): CC(C)CC(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1
InChIKey: GOIRMFYSMBQYEW-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 322.36, ALogP 3.84, HBA 4, HBD 1, PSA 72.2, QED 0.79
Compound (SMILES): Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H]4COP(=O)(O)O[C@H]4[C@@H]3O)c2[nH]1
InChIKey: YUFCOOWNNHGGOD-BAFHMCBBSA-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 424.1, ALogP -0.76, HBA 10, HBD 4, PSA 174.81, QED 0.34
Compound (SMILES): O=C(CNC(=O)c1ccco1)NCC(=O)OCc1c(F)cccc1Cl
InChIKey: YNDAEOUIIDVJLJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.75, ALogP 1.66, HBA 5, HBD 2, PSA 97.64, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)CC(C)C)cc1
InChIKey: KGEMKXDOJHIBSV-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 392.52, ALogP 4.04, HBA 6, HBD 0, PSA 78.26, QED 0.72
Compound (SMILES): CCOc1ccc(CCN2CN(C3CCCCC3)CN=C2S)cc1OCC
InChIKey: DLPUWVZEALFHKI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.58, ALogP 4.18, HBA 5, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(Br)c(C(=O)NCC2CCCO2)c1
InChIKey: PZKJXGJRNJSMGG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 445.38, ALogP 2.92, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1Cc1ccccn1
InChIKey: ZHWTXOJLKZHRCR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 366.42, ALogP 3.47, HBA 3, HBD 0, PSA 50.27, QED 0.65
Compound (SMILES): CCOc1ccc(OCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIKey: ZWARULBWAGZZSF-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 524.57, ALogP 2.18, HBA 9, HBD 2, PSA 145.95, QED 0.34
Compound (SMILES): CN1CCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)CC1
InChIKey: APGOOCWNIINFPJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.81, ALogP 2.22, HBA 6, HBD 0, PSA 50.08, QED 0.72
Compound (SMILES): COc1cc(N/C=C2\CC(=O)NC(C)=C2C#N)cc(OC)c1OC
InChIKey: BAGOULQZYKWFAB-PKNBQFBNSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.36, ALogP 2.33, HBA 6, HBD 2, PSA 92.61, QED 0.86
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(-c3cccs3)s2)c1
InChIKey: VQHFPAOGLORTKH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.4, ALogP 3.53, HBA 6, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): Cc1ccc(C)c(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1
InChIKey: OEWITSHJNHWRLX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.49, ALogP 2.46, HBA 5, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ZNPBBXGLMNGMQT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 445.49, ALogP 3.7, HBA 4, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): Cn1cccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)C1CC1
InChIKey: WZYRTIAFKAHNLI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.56, ALogP 3.81, HBA 4, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CC1)CN(Cc1ccccc1)C2
InChIKey: ZARSCAPHAMVDNQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.41, ALogP 2.21, HBA 4, HBD 0, PSA 49.33, QED 0.87
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(C)cc3C)o2)c1
InChIKey: UPERNZFCYJLDJR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.47, ALogP 4.3, HBA 6, HBD 1, PSA 77.25, QED 0.61
Compound (SMILES): COc1cccc(C2C=C(c3ccc(OC)cc3OC)Nc3nnnn32)c1
InChIKey: APQXVZLYDKPSFS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.39, ALogP 2.75, HBA 8, HBD 1, PSA 83.32, QED 0.74
Compound (SMILES): O=C(CCNC(=O)c1ccccc1Cl)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: MFUNIQKUUFXKQO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 405.2, ALogP 4.77, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): COc1nc(Cc2ccc(Cl)cc2)nc2ccccc12
InChIKey: FRNDKWINYUACPD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 284.75, ALogP 3.88, HBA 3, HBD 0, PSA 35.01, QED 0.73
Compound (SMILES): Sc1nnc(-c2cnccn2)n1-c1ccccc1
InChIKey: XOOAGBKDTUZPRC-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 255.31, ALogP 2.01, HBA 6, HBD 1, PSA 56.49, QED 0.71
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCNC3)C2)c1
InChIKey: BEPDESFVCNERGF-MRXNPFEDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.36, ALogP 2.17, HBA 3, HBD 2, PSA 68.16, QED 0.83
Compound (SMILES): O=C(Nc1nccs1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: BTJDPQCUBBJLPC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.76, ALogP 4.31, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Cc1cc(C)nc(SCc2ccc3nonc3c2)n1
InChIKey: NGVSUMBHUQWLLV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.33, ALogP 2.92, HBA 6, HBD 0, PSA 64.7, QED 0.54
Compound (SMILES): CCNC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: DOPUWCBNDXVKDP-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 355.83, ALogP 3.24, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3sccc3C#N)CC2)c1
InChIKey: LKSOXZFPPRSRAO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.54, ALogP 2.18, HBA 6, HBD 1, PSA 93.51, QED 0.8
Compound (SMILES): CCCCN(CC)CCCNC(=O)c1ccc2c(c1)NC(=O)CN2C
InChIKey: LNTDZMJCEGSMBE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.48, ALogP 2.32, HBA 4, HBD 2, PSA 64.68, QED 0.67
Compound (SMILES): CN1CCN(CC(O)COc2ccc(OCC(O)CN3CCN(C)CC3)cc2)CC1
InChIKey: FSYZKFFCUNLRGK-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 422.57, ALogP -0.34, HBA 8, HBD 2, PSA 71.88, QED 0.53
Compound (SMILES): O=C1CC(C(F)(F)C(F)(F)C(F)(F)C(F)F)=Nc2ccccc2N1
InChIKey: ULJXHTHPIYIYSL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.2, ALogP 4.27, HBA 2, HBD 1, PSA 41.46, QED 0.8
Compound (SMILES): Cc1cc2ccc(OC(=O)c3ccc(NC(=N)N)cc3)cc2oc1=O
InChIKey: CSSIVLWXGWMEOY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.34, ALogP 2.63, HBA 5, HBD 3, PSA 118.41, QED 0.22
Compound (SMILES): Sc1ncnc2c1ncn2C1CCCO1
InChIKey: DXIBRFHEZZOPFH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 222.27, ALogP 1.42, HBA 6, HBD 1, PSA 52.83, QED 0.59
Compound (SMILES): O=C(CCc1ccccc1)NNC(=S)NCc1ccc(Cl)cc1
InChIKey: VWXNDAUGFVJILB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.87, ALogP 2.97, HBA 2, HBD 3, PSA 53.16, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(F)cc2F)cc1
InChIKey: DMUBFGCNFLUSRE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.45, ALogP 4.35, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): CN(Cc1cnccn1)C(=O)CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1
InChIKey: YYYWLZNKBPKZJQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.52, ALogP 2.62, HBA 6, HBD 1, PSA 87.66, QED 0.57
Compound (SMILES): Cc1sc2ncn(CC(=O)NCC3COc4ccccc4O3)c(=O)c2c1S(=O)(=O)N1CCOCC1
InChIKey: KLDPZKABNDJCHD-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 520.59, ALogP 0.74, HBA 10, HBD 1, PSA 129.06, QED 0.5
Compound (SMILES): COC(=O)C(C)Sc1nnc(Cc2cc(O)nc(O)n2)n1-c1ccc(OC)cc1
InChIKey: LMENYFVKCKERJR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.45, ALogP 1.72, HBA 11, HBD 2, PSA 132.48, QED 0.43
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1
InChIKey: CGQLYMAPGNAOGV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.53, ALogP 3.34, HBA 6, HBD 1, PSA 84.42, QED 0.65
Compound (SMILES): Cc1cccc(-n2ncc(C(=O)N3CCC(C)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: AHERPTNTGSNGNC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 466.63, ALogP 5.17, HBA 5, HBD 0, PSA 67.67, QED 0.63
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: QOWLTDIDIBFJBQ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 320.37, ALogP 2.32, HBA 4, HBD 2, PSA 84.5, QED 0.89
Compound (SMILES): CCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)C2)cc1
InChIKey: BBRFAFKKDYMBFA-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 469.61, ALogP 3.59, HBA 4, HBD 1, PSA 86.79, QED 0.73
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1
InChIKey: ZXDAHFFWCOJCDN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.41, ALogP 3.23, HBA 8, HBD 1, PSA 105.76, QED 0.66
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCOCC1
InChIKey: GLXABBVTCQYOKA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.4, ALogP 0.18, HBA 5, HBD 0, PSA 76.15, QED 0.78
Compound (SMILES): CCOC(=O)N1CCN(C(=O)COC(=O)c2cc(Cl)c(O)c(Cl)c2)CC1
InChIKey: FGRJJHSFBGHOOY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.23, ALogP 2.16, HBA 6, HBD 1, PSA 96.38, QED 0.77
Compound (SMILES): O=C(O)CSc1nnc(NC(=O)CN2CCOCC2)s1
InChIKey: BSHCLLFRBJWOPM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.38, ALogP -0.01, HBA 8, HBD 2, PSA 104.65, QED 0.56
Compound (SMILES): CN(C(=O)COC(=O)c1cc(F)c(F)cc1Cl)c1ccccc1
InChIKey: QXKCJUAJOWCOHT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.73, ALogP 3.44, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): CCOc1cc(NC(=O)C2CCCO2)c(OCC)cc1NC(C)=O
InChIKey: JBBYMJNASYFMNF-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 336.39, ALogP 2.56, HBA 5, HBD 2, PSA 85.89, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)nc1
InChIKey: VZKPPKRROVTPMC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.26, ALogP 2.94, HBA 4, HBD 2, PSA 97.16, QED 0.66
Compound (SMILES): O=C1C(c2ccc(F)cc2)N(CC2COc3ccccc3O2)C(=O)CN1C1CCCCC1
InChIKey: PBNKHWBSIYLRBI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.5, ALogP 3.71, HBA 4, HBD 0, PSA 59.08, QED 0.73
Compound (SMILES): CC(C)(C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C(C(=O)NC1CCCC1)c1ccncc1.Cl
InChIKey: TUJDPAHATYHGHZ-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 479.56, ALogP 3.3, HBA 7, HBD 1, PSA 105.9, QED 0.56
Compound (SMILES): Cc1cccc(N(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1
InChIKey: FROWLHVIOIHEQG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.41, ALogP 2.7, HBA 3, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): COc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C2C=CS(=O)(=O)C2)cc1
InChIKey: GRAUJODFLIRSQQ-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 492.58, ALogP 1.67, HBA 7, HBD 0, PSA 110.29, QED 0.6
Compound (SMILES): CCOC(=O)c1nn(-c2ccc3c(c2)CCN3C(C)=O)cc1O
InChIKey: FXDPTAUXQSIQBK-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 315.33, ALogP 1.66, HBA 6, HBD 1, PSA 84.66, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(NC(C)=O)cc2)cc1
InChIKey: CZVHCFKUXGRABC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 268.32, ALogP 3.27, HBA 2, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): Cc1ccc2occ(CN3CC4CC(C3)c3cccc(=O)n3C4)c(=O)c2c1
InChIKey: ZGUGMCGJBLPSIU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP 2.88, HBA 5, HBD 0, PSA 55.45, QED 0.7
Compound (SMILES): O=c1c2cc(Br)ccc2[nH]c(=S)n1Cc1ccccc1
InChIKey: YOPJMKIQSXAMSG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 347.24, ALogP 3.87, HBA 3, HBD 1, PSA 37.79, QED 0.71
Compound (SMILES): COc1ccc(-c2nnc(S)n2Cc2ccccc2)cc1OC
InChIKey: IIDFAXMMSCHQJR-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 327.41, ALogP 3.3, HBA 6, HBD 1, PSA 49.17, QED 0.73
Compound (SMILES): Oc1ccc(/C=C/c2nc(-c3ccccc3O)n(-c3ccccc3)n2)cc1
InChIKey: URSCGRASVSZIBN-NTCAYCPXSA-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 355.4, ALogP 4.52, HBA 5, HBD 2, PSA 71.17, QED 0.56
Compound (SMILES): Oc1cc(-c2cccc3ccccc23)[nH]n1
InChIKey: IJLXVKPGJDODPJ-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 210.24, ALogP 2.94, HBA 2, HBD 2, PSA 48.91, QED 0.65
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)NCC3CCCO3)o2)cc1
InChIKey: HRYHSNYMCTYUOT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.4, ALogP 3.17, HBA 5, HBD 1, PSA 69.93, QED 0.8
Compound (SMILES): COc1ccc(-n2c(SCC(N)=O)nnc2-c2cccnc2)cc1
InChIKey: FBCBDASUKLALDP-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 341.4, ALogP 1.92, HBA 7, HBD 1, PSA 95.92, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCC(=O)NCc2ccco2)cc1
InChIKey: YAJZGDOXDZTGPE-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 328.41, ALogP 3.01, HBA 3, HBD 2, PSA 71.34, QED 0.86
Compound (SMILES): CCn1c(=O)c2cc(C(=O)N(C)c3ccc(OC)cc3OC)sc2c2ccccc21
InChIKey: VIXPZRYOHSDUCY-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 422.51, ALogP 4.53, HBA 6, HBD 0, PSA 60.77, QED 0.47
Compound (SMILES): Nc1nnc(SCc2ccccc2F)s1
InChIKey: IDUVACIKPBPMOZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 241.32, ALogP 2.55, HBA 5, HBD 1, PSA 51.8, QED 0.84
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc4ccccc4n3)CC2)cc1
InChIKey: MAOSDFWKUINCAT-JLHYYAGUSA-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 385.47, ALogP 3.8, HBA 4, HBD 0, PSA 53.51, QED 0.51
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1
InChIKey: FCNBFCGFCDCKDN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 529.64, ALogP 2.54, HBA 6, HBD 1, PSA 113.09, QED 0.46
Compound (SMILES): CC1(C)Cc2cccc(OCC(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)c2O1
InChIKey: RDEUAMHBBLAGOC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 448.52, ALogP 2.45, HBA 5, HBD 0, PSA 76.15, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIKey: DZLDMWHRLSFSIJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.32, ALogP 2.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CC4CC4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: ABMYGSSLUNZNLN-SNLOLGNNSA-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 569.68, ALogP 4.84, HBA 5, HBD 0, PSA 71.85, QED 0.38
Compound (SMILES): O=c1c2c3c(sc2n(Cc2cc(=O)n4ccccc4n2)c(=O)n1-c1ccccc1)CCC3
InChIKey: OEVMGUYEFFRJOC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 442.5, ALogP 2.76, HBA 8, HBD 0, PSA 78.37, QED 0.43
Compound (SMILES): c1cc(CSc2ncnc3[nH]cnc23)ccn1
InChIKey: RRVUXHSNKGVUPF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 243.29, ALogP 2.04, HBA 5, HBD 1, PSA 67.35, QED 0.56
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccccc2OCc2cc(=O)n3ccccc3n2)c1
InChIKey: RXLWAQRLBQTZTK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.47, ALogP 4.53, HBA 5, HBD 2, PSA 84.73, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)N2CCCCCC2)cc1
InChIKey: CDYOBRYYUHQOQI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 232.33, ALogP 3.4, HBA 1, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Cc1cnnn1-c1cccc([N+](=O)[O-])c1
InChIKey: VNQRMVQUNGGJBT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 204.19, ALogP 1.48, HBA 5, HBD 0, PSA 73.85, QED 0.55
Compound (SMILES): O=C(NCCCn1ccnc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: SCYCJQPYUSEDLH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 429.46, ALogP 2.41, HBA 7, HBD 2, PSA 136.23, QED 0.3
Compound (SMILES): CCSCc1nnc(SCC(=O)Nc2cc(F)ccc2C)n1C
InChIKey: JILLOUITTHOTJB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 354.48, ALogP 3.25, HBA 6, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): CCOc1ccc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc1OCC
InChIKey: UXKCQWZFZDBUQG-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 372.43, ALogP 3.14, HBA 6, HBD 4, PSA 116.28, QED 0.51
Compound (SMILES): CN(C)CCNC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1.Cl
InChIKey: BLNMMSAFWPTARQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.43, ALogP 1.92, HBA 4, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): Cc1ccccc1OCc1nnc(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)o1
InChIKey: RGPVISBQWQXVRT-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 496.01, ALogP 6.53, HBA 7, HBD 0, PSA 68.46, QED 0.28
Compound (SMILES): COc1cccc(CNCC(=O)Nc2ccc(N3CCOCC3)cc2)c1.O=C(O)C(=O)O
InChIKey: MBUJIFJITNLOBP-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 355.44, ALogP 2.26, HBA 5, HBD 2, PSA 62.83, QED 0.8
Compound (SMILES): O=c1cnc2cnc(Oc3cccc(Cl)c3)nc2n1Cc1ccc(F)cc1
InChIKey: XSMCDOBYRQPNPJ-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 382.78, ALogP 3.82, HBA 6, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N1CCOCC1
InChIKey: WWKKCAVRCKRAMC-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 278.33, ALogP 1.26, HBA 4, HBD 0, PSA 59.5, QED 0.83
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4cccs4)o3)n2N)c1
InChIKey: JTJRAVGOIVSUDT-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 491.62, ALogP 3.09, HBA 11, HBD 1, PSA 133.03, QED 0.28
Compound (SMILES): CCc1nn(-c2ccccc2)c2nc(-c3ccc(O)cc3)c3cc(OC)c(OC)cc3c12
InChIKey: KUFCUTBKPBYUMH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.49, ALogP 5.53, HBA 6, HBD 1, PSA 69.4, QED 0.4
Compound (SMILES): CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)C(C)(C)C
InChIKey: DUUCAQFEIQKUDC-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 301.39, ALogP 3.52, HBA 4, HBD 0, PSA 59.23, QED 0.87