lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CC1C(=O)OCC(=O)NCc1ccccc1Cl
InChIKey: QCCMTQSZOXYXKH-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 281.74, ALogP 2.16, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): O=C(NC1CCCCCCC1)c1ccc2c(c1)OCO2
InChIKey: RIPQLJCXJLMHRY-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 275.35, ALogP 3.26, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): COCC1CCN(C(=O)C2CCC(=O)N(C3CCCC3)C2)CC1
InChIKey: HMWCRTIVFUIUIJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.45, ALogP 2.05, HBA 3, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): O=S(=O)(Nc1ccccc1O)c1cccc2cccnc12
InChIKey: PYRLHQVUJQRPHS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.34, ALogP 2.74, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): O=c1cc(NCc2ccccc2)nc2ccccn12
InChIKey: ZRWBHKXIXMTWJN-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 251.29, ALogP 2.31, HBA 4, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): CCn1c2ccccc2c2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc21
InChIKey: WDIAFIVDCGXLEA-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 419.53, ALogP 1.74, HBA 8, HBD 0, PSA 98.05, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1Br
InChIKey: WUFYBGATQFSDDE-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 348.26, ALogP 2.88, HBA 3, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): COc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1cccc(C(=O)O)c1
InChIKey: JSNKWIHGHGUCHB-VGOFMYFVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.24, ALogP 2.92, HBA 5, HBD 3, PSA 113.96, QED 0.46
Compound (SMILES): CCC(=O)N(CCC(c1ccc(C)cc1)c1ccco1)Cc1ccco1
InChIKey: RWTVLMQWYJEIDE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.45, ALogP 5.14, HBA 3, HBD 0, PSA 46.59, QED 0.56
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIKey: CZDWUAXLIOVQQH-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 233.27, ALogP 0.58, HBA 4, HBD 0, PSA 47.24, QED 0.72
Compound (SMILES): O=C(CSc1ccc2ccccc2c1)Nc1ccncc1
InChIKey: YAYIQENNTMAGSX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.38, ALogP 3.97, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CC(=C\c1ccccc1)/C=C1/SC(=O)N(CCCC(=O)Nc2ccc(C(=O)O)cc2)C1=O
InChIKey: HYABHBCDDMHYGJ-MJOZVEEZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.52, ALogP 4.79, HBA 5, HBD 2, PSA 103.78, QED 0.56
Compound (SMILES): COCCn1c(C(C)C)nc2oc3ccccc3c(=O)c2c1=O
InChIKey: GDOUOSMRVIQMRB-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 314.34, ALogP 2.27, HBA 6, HBD 0, PSA 74.33, QED 0.69
Compound (SMILES): CCn1cc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)cn1
InChIKey: ZRAPEZSHOULXAN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.53, ALogP 3.51, HBA 6, HBD 1, PSA 67.98, QED 0.62
Compound (SMILES): Cc1cc2cccc(C)c2nc1SCC(=O)NNC(=O)c1ccco1
InChIKey: AUSKUINCLGCDKS-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 355.42, ALogP 3, HBA 5, HBD 2, PSA 84.23, QED 0.56
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: UIKDDODRJJDDNG-WOJGMQOQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 349.39, ALogP 3.69, HBA 4, HBD 1, PSA 74.68, QED 0.66
Compound (SMILES): COCCN(C(S)=Nc1ccccc1OC)C1CCN(C(C)=O)CC1
InChIKey: VMGKFUQAEGDULC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 365.5, ALogP 2.57, HBA 4, HBD 1, PSA 54.37, QED 0.48
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(c2nc(O)c3nnn(Cc4cccc(F)c4)c3n2)CC1
InChIKey: PLUJQSISMJAVHQ-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 536.51, ALogP 3.7, HBA 8, HBD 1, PSA 114.1, QED 0.39
Compound (SMILES): COCOc1ccc(Br)cc1C(=O)/C=C\c1ccc2c(c1)OCO2
InChIKey: DPGCKPBIEILNPD-DJWKRKHSSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 391.22, ALogP 4.06, HBA 5, HBD 0, PSA 53.99, QED 0.42
Compound (SMILES): CCCN1C(=O)S/C(=C/c2ccc(N3CCOCC3)o2)C1=O
InChIKey: IRHKVEQLGNPGCY-ZRDIBKRKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.39, ALogP 2.56, HBA 6, HBD 0, PSA 62.99, QED 0.79
Compound (SMILES): COc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: YELFUJGDTMJJCQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.54, ALogP 2.61, HBA 6, HBD 2, PSA 104.39, QED 0.57
Compound (SMILES): S=C(Nc1cccnc1)NC1CCCC1
InChIKey: KONXCLAQRPSPEM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 221.33, ALogP 2.31, HBA 2, HBD 2, PSA 36.95, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=NNC(C)(C)C)cc1
InChIKey: RWLFVTVAILNYNS-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 295.41, ALogP 2.86, HBA 4, HBD 3, PSA 62.72, QED 0.26
Compound (SMILES): CC(C)CN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)C1CCS(=O)(=O)C1
InChIKey: NIHSJQIXHWDCRR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 486.62, ALogP 3.54, HBA 7, HBD 0, PSA 104.54, QED 0.53
Compound (SMILES): Cc1ccc(-c2nc3n(n2)C(=O)CC(c2ccc(C)cc2)S3)cc1
InChIKey: XALJGBDCCKNBDJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.43, ALogP 4.44, HBA 5, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): Clc1cnc(Nc2cccnc2)c(Cl)c1
InChIKey: KFZMNWJNUWARNO-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 240.09, ALogP 3.53, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): C#Cc1ccc([C@@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@H](OCC)[C@H]2CCCO)cc1
InChIKey: MUQKFPQSGBTXLL-LNFMTQTQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 532.64, ALogP 3.49, HBA 7, HBD 1, PSA 80.7, QED 0.5
Compound (SMILES): CC1CC(C)CN(C(=O)CSC2=Nc3ccccc3C3=NC(Cc4c[nH]c5ccccc45)C(=O)N23)C1
InChIKey: KEJFEGKATNXCPA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 499.64, ALogP 4.61, HBA 5, HBD 1, PSA 81.13, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)C2CCCCC2C(=O)O)no1
InChIKey: GIPYUJSFJNPNKL-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 252.27, ALogP 1.81, HBA 4, HBD 2, PSA 92.43, QED 0.86
Compound (SMILES): COCCN=C(S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cc(OC)c(OC)c(OC)c1
InChIKey: DKDJUGVIHVHUSV-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 485.65, ALogP 4.79, HBA 5, HBD 2, PSA 68.31, QED 0.18
Compound (SMILES): CC1CCCN(S(=O)(=O)c2cc(C(=O)NCCc3ccccc3)n(C)c2)C1
InChIKey: WPCZOWSKYNCEIU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.52, ALogP 2.42, HBA 4, HBD 1, PSA 71.41, QED 0.82
Compound (SMILES): COC(=O)CNC(c1ccccc1)c1cc(C)ccc1NC(=O)CNC(=O)OCc1ccccc1
InChIKey: DOSJTEVSWNHNRS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 475.55, ALogP 3.71, HBA 6, HBD 3, PSA 105.76, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)[C@]13CCN4CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@H]6[C@@H]5C[C@H]43
InChIKey: RRKTZKIUPZVBMF-MXQHSAPPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.47, ALogP 2.11, HBA 5, HBD 0, PSA 51.24, QED 0.72
Compound (SMILES): COc1ccc(-c2n[nH]c(N)n2)cc1
InChIKey: BKEAHUXWMIWWCP-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 190.21, ALogP 1.06, HBA 4, HBD 2, PSA 76.82, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: CVFOYJUNMYYOJH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 394.51, ALogP 4.48, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: FCAJGQGOENNBHU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 337.42, ALogP 2.6, HBA 3, HBD 1, PSA 52.65, QED 0.93
Compound (SMILES): COc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCc4ccc(F)cc4)cc3nc2s1
InChIKey: POZYRIKUJRWIEI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 475.51, ALogP 4.13, HBA 8, HBD 2, PSA 97.62, QED 0.38
Compound (SMILES): O=C(O)CC1(CC(=O)O)Nc2ccccc2SC1=O
InChIKey: COFQTUDFOWNJKX-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 281.29, ALogP 1.42, HBA 5, HBD 3, PSA 103.7, QED 0.77
Compound (SMILES): COc1cccc(Nc2ncc3nc(C)c(=O)n(C4CC4)c3n2)c1
InChIKey: XJOHUMISUWIGOA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.36, ALogP 2.58, HBA 7, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CCc2c(C)nc3nc(N)nn3c2C)cc1C
InChIKey: PIEPQXGGMCOIDV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.45, ALogP 2.05, HBA 8, HBD 2, PSA 124.5, QED 0.61
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: XYQRKDDDBCSWIJ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.4, ALogP 1.69, HBA 6, HBD 1, PSA 82.33, QED 0.78
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2nc[nH]n2)c1
InChIKey: TVRBWCXYDXADLF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 2.62, HBA 4, HBD 3, PSA 99.77, QED 0.69
Compound (SMILES): CCOc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)n[nH]c1C
InChIKey: HBGNROFWFZIUTA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.54, ALogP 3.57, HBA 5, HBD 2, PSA 104.39, QED 0.55
Compound (SMILES): OCc1ccc(OCCCOc2cccc3cccnc23)cc1
InChIKey: HYFNCSOTBMLVMH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.37, ALogP 3.58, HBA 4, HBD 1, PSA 51.58, QED 0.68
Compound (SMILES): CC(C)c1nn2c(=O)cc(COC(=O)CNC(=O)c3ccccc3Cl)nc2s1
InChIKey: HHSPGWJMCHJOMB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.88, ALogP 2.4, HBA 8, HBD 1, PSA 102.66, QED 0.61
Compound (SMILES): CN(C)c1ccc(N=Nc2ccc(C(=O)O)cc2)cc1
InChIKey: WCKQPPQRFNHPRJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 269.3, ALogP 3.87, HBA 4, HBD 1, PSA 65.26, QED 0.86
Compound (SMILES): O=C1C2=C(SCCS2)C(=O)N1CCCO
InChIKey: MNGFJSCJWNJLBK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 245.32, ALogP 0.43, HBA 5, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): CCOC(=O)[C@]1(C(/C=C/c2ccco2)NC(=O)OC)CCCC1=O
InChIKey: PJEWOHPILHYSDH-SIYIATDBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.36, ALogP 2.32, HBA 6, HBD 1, PSA 94.84, QED 0.63
Compound (SMILES): Cc1ccc(NC2CC(=O)N(CCc3ccccc3)C2=O)cc1
InChIKey: AQZPIVMASFAHQG-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 308.38, ALogP 2.78, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCC2C)c1
InChIKey: WEOIARJVTJPTGB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.45, ALogP 3.05, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2oc(=O)ccc2c1
InChIKey: DENCEQORGJISBH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.29, ALogP 2.72, HBA 6, HBD 1, PSA 111.68, QED 0.43
Compound (SMILES): Cc1cccc2c1N(CCOc1ccc(C(C)(C)C)cc1)C(=O)C2=O
InChIKey: DZIPPLAQWMWVPW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.42, ALogP 3.9, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSCCO
InChIKey: HUJKXDXULYAPCI-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 239.34, ALogP 1.97, HBA 3, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): CCN(C(=O)Cn1ccc(C(F)(F)F)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: YINJWWIVWPTEGR-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 436.39, ALogP 1.44, HBA 7, HBD 2, PSA 119.01, QED 0.61
Compound (SMILES): Cc1cc(C)nc(N=C(NC(=O)c2ccccc2)Nc2ccccc2)n1
InChIKey: LSHUEEPHHHQYHZ-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 345.41, ALogP 3.62, HBA 4, HBD 2, PSA 79.27, QED 0.56
Compound (SMILES): CCN(CC)c1cc(C)c2cc(NC(=O)c3ccccc3Cl)ccc2n1
InChIKey: CACNOGXKMFVMLC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.88, ALogP 5.3, HBA 3, HBD 1, PSA 45.23, QED 0.67
Compound (SMILES): O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1cncc(Br)c1
InChIKey: GMZQOKIDVRXPMV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.73, ALogP 4.63, HBA 6, HBD 0, PSA 85, QED 0.49
Compound (SMILES): CCCOc1ccc(/C=C/C(=O)N2CCOCC2)cc1
InChIKey: MUDVGZLIJNRXCN-VMPITWQZSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 275.35, ALogP 2.35, HBA 3, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc2c(c1)N(C)CCS2
InChIKey: MQEVKYIOPXUNDM-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 298.41, ALogP 3.79, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1
InChIKey: LLCLXVKBLQIFIN-STZFKDTASA-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 394.47, ALogP 2.43, HBA 6, HBD 2, PSA 73.24, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CC(C(=O)NCCCN1CCN(c3ccc(F)cc3)CC1)CO2
InChIKey: STTLUJIKMSTCQD-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 427.52, ALogP 2.71, HBA 5, HBD 1, PSA 54.04, QED 0.69
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3ccccc3c2)c1
InChIKey: KBELRLPFPRQSNA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.32, ALogP 4.1, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(Br)o3)co2)n1
InChIKey: PNJXMAWAJRNFBO-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 423.24, ALogP 3.61, HBA 8, HBD 0, PSA 95.43, QED 0.35
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)NC3CCCC3)o2)cc1
InChIKey: GLYLSTHFXFHUSC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 347.44, ALogP 2.82, HBA 6, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1=NN(c2ccccc2)C(=O)CC1
InChIKey: CSMAGCTWZYNGSR-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 450.48, ALogP 2.4, HBA 7, HBD 2, PSA 133.72, QED 0.59
Compound (SMILES): CC(=O)c1cccc2c1N=C(c1[nH]c3ccccc3c1O)C2=O
InChIKey: GTFMKVFDZXKNAM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.31, ALogP 3.39, HBA 4, HBD 2, PSA 82.52, QED 0.71
Compound (SMILES): Cc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1
InChIKey: MPEZDYPJNPJYCX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.32, ALogP 3.34, HBA 5, HBD 1, PSA 90.06, QED 0.59
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)sc(C)c1-c1ccc(C)cc1
InChIKey: QFKHINRZMMVDBT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.62, ALogP 4.65, HBA 6, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: NFOMNAQZDDBGQA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.29, ALogP 5.53, HBA 2, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): CCOC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3Cc2ccccc2F)C1
InChIKey: CEWZVDVMIBHMGK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 493.56, ALogP 3.98, HBA 7, HBD 0, PSA 73.54, QED 0.42
Compound (SMILES): CC(=O)Oc1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIKey: VBSBLNFVVXXVQZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 376.32, ALogP 3.47, HBA 6, HBD 0, PSA 106.82, QED 0.23
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccc(Br)cc4)o3)CC2)c1
InChIKey: AXEHTCANTZPOFZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 517.45, ALogP 4.6, HBA 5, HBD 0, PSA 70.83, QED 0.5
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)(NC(C)=O)C(=O)OCC
InChIKey: UIDUTRDHDVYKSF-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 307.35, ALogP 1.23, HBA 5, HBD 1, PSA 81.7, QED 0.61
Compound (SMILES): Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: ARNKONOSMZFURP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.67, ALogP 4.36, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COCCN=C(S)NNC(=O)c1cccs1
InChIKey: IHSKLDBQBWBVIH-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 259.36, ALogP 0.91, HBA 4, HBD 3, PSA 62.72, QED 0.25
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NCc1ccccc1
InChIKey: FCKFHJORCVOAPS-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 404.5, ALogP 3.99, HBA 6, HBD 1, PSA 72.95, QED 0.45
Compound (SMILES): Cc1ncsc1CCOC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.Cl
InChIKey: XCJMHCSEFNOLDN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.42, ALogP 2.6, HBA 8, HBD 0, PSA 94.8, QED 0.43
Compound (SMILES): O=C(CCC1CCCC1)Nc1cccc(Cc2ccncc2)c1
InChIKey: WDMKPXSGYSYMEH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.43, ALogP 4.58, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): O=C1CN(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c2ccccc2N1
InChIKey: SLSOQZCORYIZAN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.51, ALogP 2.31, HBA 6, HBD 2, PSA 121.88, QED 0.5
Compound (SMILES): Cc1c(CN(C)CCc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: GUZUAIAOPVUQRY-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 335.45, ALogP 3.16, HBA 4, HBD 0, PSA 30.17, QED 0.69
Compound (SMILES): COc1cc(-c2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)c3ccccc3n2)cc(OC)c1OC
InChIKey: NBERUXZWAOWTPH-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 499.57, ALogP 5.02, HBA 7, HBD 1, PSA 82.15, QED 0.38
Compound (SMILES): CN(Cc1ccccc1)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1
InChIKey: HGNHRWBRYORJBZ-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 419.51, ALogP 3.79, HBA 6, HBD 0, PSA 68.34, QED 0.34
Compound (SMILES): Cc1ccc(C2(C)NC(=O)N(CC(=O)N(C)CC(=O)Nc3cccc4ccccc34)C2=O)cc1
InChIKey: HUUBFJRTPKLKOW-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 458.52, ALogP 3.01, HBA 4, HBD 2, PSA 98.82, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)c1cccn(Cc2ccccc2)c1=O
InChIKey: FRGOIOYXCQCGET-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 304.35, ALogP 3.15, HBA 3, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)c2cnccn2)cc1
InChIKey: IXTIUOXYAHWKHR-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 257.25, ALogP 1.36, HBA 4, HBD 2, PSA 92.18, QED 0.86
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COc2ccc(Br)cc2C)CC1
InChIKey: GJYGBHPGHOZZMY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.27, ALogP 2.94, HBA 4, HBD 0, PSA 55.84, QED 0.73
Compound (SMILES): CCC(C)NC(=O)COC(=O)Cc1sc(N)nc1-c1ccc(C)cc1
InChIKey: ADPSKZNJGZFFNX-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 361.47, ALogP 2.7, HBA 6, HBD 2, PSA 94.31, QED 0.74
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: CPDVSDFBVHELLH-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 391.43, ALogP 1.66, HBA 4, HBD 0, PSA 78, QED 0.74