lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2
InChIKey: VKPQWYGCJOYJHZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.31, ALogP 1.63, HBA 4, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): CCN(CC)C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIKey: YPTHWVGBJQUCBJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 283.31, ALogP 1.39, HBA 5, HBD 0, PSA 92.88, QED 0.62
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCCCO
InChIKey: SUGIUWFBWBPYSL-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 519.59, ALogP 4.86, HBA 8, HBD 1, PSA 106.28, QED 0.26
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)NC(=O)CCc1c(C)nc2ncnn2c1C
InChIKey: BREWVGFUMPDRJF-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 395.46, ALogP 1.96, HBA 7, HBD 1, PSA 98.48, QED 0.59
Compound (SMILES): Cc1c(O)nc2ncccc2c1O
InChIKey: MSZORXWCDBZNTM-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 176.18, ALogP 1.35, HBA 4, HBD 2, PSA 66.24, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)c(OC)c1
InChIKey: YXGOSNWFCMBSTM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 446.49, ALogP 2.28, HBA 8, HBD 1, PSA 123.86, QED 0.61
Compound (SMILES): COc1ccccc1NC(=O)CN1C(=O)C2(SCC(=O)N2c2ccc(F)c(F)c2)c2ccccc21
InChIKey: RQMQJYHDUFPQND-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 495.51, ALogP 3.89, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): COC(=O)Cc1nnc(S)nc1O
InChIKey: VTNROGASEJYGKL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 201.21, ALogP -0.42, HBA 7, HBD 2, PSA 85.2, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)N(Cc2ccco2)C(C(N)=O)C(C)C)cc1
InChIKey: ICABHLHEBWMNSH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.51, ALogP 3.69, HBA 5, HBD 2, PSA 114.87, QED 0.52
Compound (SMILES): Cc1ccccc1NC(=O)C1CCCN(C(=O)NCc2ccccc2)C1
InChIKey: AMSHDADWZPLOKI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 3.56, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CCCc1cc(O)n2nc(SCc3ccccc3)nc2n1
InChIKey: TUVOTAUNMZKPKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 300.39, ALogP 3.07, HBA 6, HBD 1, PSA 63.31, QED 0.73
Compound (SMILES): CC1=C2C(O)C(=O)OC3CC4C(C)(C)C(=O)C=C[C@]4(C)C(CC1)[C@@]23C
InChIKey: XQOSNJUURCKQGN-KBBVGUBESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.45, ALogP 3.2, HBA 4, HBD 1, PSA 63.6, QED 0.54
Compound (SMILES): COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cccc(C)c1C
InChIKey: QUNLVGIQQCSWKU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.51, ALogP 4.62, HBA 5, HBD 1, PSA 72.47, QED 0.63
Compound (SMILES): CC(C)OC(=O)c1nnn(-c2nonc2N)c1CSc1ccccn1
InChIKey: BEYOQOUVIABFTO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 361.39, ALogP 1.49, HBA 11, HBD 1, PSA 134.84, QED 0.51
Compound (SMILES): C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)CCCC(C)C
InChIKey: QYSXJUFSXHHAJI-ZMACCQFVSA-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 384.65, ALogP 7.62, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2CC(=O)N2CCCCC2)cc1
InChIKey: QMTLNFNTCKJVJE-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 427.63, ALogP 4.21, HBA 4, HBD 1, PSA 47.02, QED 0.74
Compound (SMILES): O=C(O)C(S)[C@@H](S)C(=O)O
InChIKey: ACTRVOBWPAIOHC-ZILXKATJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 182.22, ALogP -0.25, HBA 4, HBD 4, PSA 74.6, QED 0.45
Compound (SMILES): COCCOC(=O)C1=C(C)N(c2ccccc2)C(=O)NC1c1cccc([N+](=O)[O-])c1
InChIKey: ZULQKYRWBUJZGR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 411.41, ALogP 3.33, HBA 6, HBD 1, PSA 111.01, QED 0.32
Compound (SMILES): CCCCCCc1ccc(N2C[C@H](Cc3ccccc3)[C@@H](CC(=O)NCc3ccc(OC)cc3)C2=O)cc1
InChIKey: CVRLJJXCEKMFEK-QCENPCRXSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 512.69, ALogP 6.35, HBA 3, HBD 1, PSA 58.64, QED 0.27
Compound (SMILES): CCOc1ccc(-c2cc(CCCC(=O)Nc3cccc(OC)c3)no2)cc1
InChIKey: MGSHIAIRIYECSG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.44, ALogP 4.71, HBA 5, HBD 1, PSA 73.59, QED 0.58
Compound (SMILES): CCOc1ccc2nc(Cl)c(C3CC(c4ccccc4)=NN3C(=O)c3cccs3)cc2c1
InChIKey: ISDHNTLTLPEJQF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 461.97, ALogP 6.34, HBA 5, HBD 0, PSA 54.79, QED 0.33
Compound (SMILES): CCCCNC(=O)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O
InChIKey: RFEBRBRUCPFXDH-FQEVSTJZSA-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 382.53, ALogP 3.86, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Clc1ccc(Cl)c(Nc2ccnc(SCc3ccccc3)n2)c1
InChIKey: NMZQXFCSDNBWFV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.29, ALogP 5.82, HBA 4, HBD 1, PSA 37.81, QED 0.46
Compound (SMILES): CC(NC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)c1ccccc1
InChIKey: VDDVWCZWDTYVLB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 414.49, ALogP 2.5, HBA 6, HBD 1, PSA 105.4, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)OCC(=O)c2ccccc2)cc1
InChIKey: MNJICFRVFCTIQS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.58, ALogP 5.23, HBA 4, HBD 2, PSA 88.26, QED 0.27
Compound (SMILES): CCc1ccc(NC(=O)Cn2ccn(Cc3ccccc3OC)c(=O)c2=O)cc1
InChIKey: ZLYXJTNIDDQUKQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.44, ALogP 2.27, HBA 6, HBD 1, PSA 82.33, QED 0.62
Compound (SMILES): COc1ccc(N2C=C3C(=O)C(C)(OC(=O)C4CCCC4)C(=O)C=C3C=C2c2ccsc2)cc1
InChIKey: FTSKEEQFSWMNRC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 475.57, ALogP 5.07, HBA 7, HBD 0, PSA 72.91, QED 0.44
Compound (SMILES): Br.Nc1nc(-c2ccccc2)c(N=Nc2ccc(Cl)cc2)s1
InChIKey: SDSIWRYGQQYVNL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.8, ALogP 5.46, HBA 5, HBD 1, PSA 63.63, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=Nc2ccccn2)cc1
InChIKey: DULNHHLNTIHORE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.37, ALogP 3.29, HBA 4, HBD 2, PSA 63.58, QED 0.39
Compound (SMILES): Cc1ccc(-c2nc(CSCC(=O)NCCCN3CCOCC3)c(C)o2)cc1
InChIKey: YWQDDDUWWOLEMN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.55, ALogP 3.03, HBA 6, HBD 1, PSA 67.6, QED 0.65
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CSc2ccc(NC(C)=O)cc2)C1
InChIKey: FRSQCYDBSSITLK-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 364.47, ALogP 2.54, HBA 5, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): CN1/C(=C\C(=O)Nc2cccc(Cl)c2)C(C)(C)c2ccccc21
InChIKey: PXCUZFLUFFSJBS-ATVHPVEESA-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 326.83, ALogP 4.59, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: BXXKRESPUSMTEI-FNORWQNLSA-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 330.34, ALogP 3.02, HBA 6, HBD 2, PSA 85.22, QED 0.63
Compound (SMILES): O=C(C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: CYKOLZWTLFGEPE-OOOSNSGVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 598.72, ALogP 5.4, HBA 8, HBD 1, PSA 80.7, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1OC
InChIKey: WABCFPHNRUMHMT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.53, ALogP 2.5, HBA 8, HBD 1, PSA 110.72, QED 0.62
Compound (SMILES): Cc1ccc(-n2cc(CNC(C)Cn3cncn3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: YAQPTMONVFOSDM-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 390.47, ALogP 3.76, HBA 6, HBD 1, PSA 60.56, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1C(=O)N(Cc1nc(-c2cccc(C)c2)no1)C(C)C
InChIKey: ABYXKGBQBLVBCB-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 399.88, ALogP 4.76, HBA 5, HBD 0, PSA 68.46, QED 0.6
Compound (SMILES): C=CCn1c(C)cc(C2=NN=C(NC(C)(C)C)SC2)c1C
InChIKey: HJPDRHFUOBDRSL-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4092 nM (pChEMBL 5.389999866485596)
Descriptors: MW 304.46, ALogP 3.49, HBA 5, HBD 1, PSA 41.68, QED 0.87
Compound (SMILES): N=C(NCCc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(F)cc1
InChIKey: OBWSAOBQKPUGID-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 355.82, ALogP 2.52, HBA 3, HBD 3, PSA 82.05, QED 0.57
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3Cl)CC2)CC1
InChIKey: REFFMIHHDTZWMH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 466.99, ALogP 2.69, HBA 6, HBD 0, PSA 86.96, QED 0.69
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccccc1
InChIKey: FIUWZZMGTBADPU-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 417.49, ALogP 1.56, HBA 5, HBD 1, PSA 96.02, QED 0.77
Compound (SMILES): COc1ccc(NC(=S)NC(=O)CC(C)C)c(OC)c1
InChIKey: IUYNJYDRSBABKR-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 296.39, ALogP 2.56, HBA 4, HBD 2, PSA 59.59, QED 0.82
Compound (SMILES): O=C(C[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]1Cc1ccccc1)Nc1ccccc1
InChIKey: XXIAYZNJGJLRGN-LADGPHEKSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 4.53, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CC(NC(N)=O)C(=O)NCC(=O)OCc1ccccc1
InChIKey: QJKBBBKDEIRKIS-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 279.3, ALogP -0.1, HBA 4, HBD 3, PSA 110.52, QED 0.63
Compound (SMILES): CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1
InChIKey: IGHACNHFXFQMMR-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 420.85, ALogP 3.54, HBA 6, HBD 1, PSA 108.93, QED 0.57
Compound (SMILES): COc1ccc2occ(CC(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)c2c1
InChIKey: RYIQZYRUBVMDHG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.49, ALogP 3.52, HBA 7, HBD 2, PSA 123.42, QED 0.44
Compound (SMILES): Cn1nnnc1SCC(=O)NCCCc1ccccc1
InChIKey: AUHPABOYXAOCNP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.38, ALogP 1.05, HBA 6, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): Cn1c(=O)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c(N)n(CC2CC2)c1=O
InChIKey: UIYNMOYVKMXTJF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 544.41, ALogP 3.16, HBA 9, HBD 1, PSA 126.28, QED 0.29
Compound (SMILES): Cc1nonc1OCCCNc1ccc([N+](=O)[O-])cc1Cl
InChIKey: JMDGWNZNEMVRMI-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 312.71, ALogP 2.82, HBA 7, HBD 1, PSA 103.32, QED 0.48
Compound (SMILES): CC(OC(=O)c1ccc(Cl)nc1)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: ICHZCADQWUANPL-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 348.74, ALogP 2.65, HBA 6, HBD 1, PSA 86.75, QED 0.67
Compound (SMILES): COc1cc(Cl)ccc1OCc1cc(C(=O)NC(C)Cn2cncn2)no1
InChIKey: XIYYBPPVLNFJAM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 391.82, ALogP 2.33, HBA 8, HBD 1, PSA 104.3, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(O)cc2)cc1
InChIKey: QNUMCSUIAGXGGL-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 320.37, ALogP 2.18, HBA 4, HBD 2, PSA 86.71, QED 0.9
Compound (SMILES): COc1ccc(-c2c[nH]nc2N)cc1OC
InChIKey: OZTPWGFELYCRFZ-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 219.24, ALogP 1.68, HBA 4, HBD 2, PSA 73.16, QED 0.82
Compound (SMILES): Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2Cc1c(F)cccc1Cl
InChIKey: GXDUVIPMDABPRI-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 381.84, ALogP 4.55, HBA 4, HBD 0, PSA 39.82, QED 0.52
Compound (SMILES): CCCCC(=O)N(Cc1ccc2c(c1)OCO2)Cc1nc(O)c2ccccc2n1
InChIKey: XXZCSFACWHPURM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.44, ALogP 3.78, HBA 6, HBD 1, PSA 84.78, QED 0.66
Compound (SMILES): COc1cccc(OCc2nnc(SCc3cc(O)nc4ccccc34)o2)c1
InChIKey: ZHBVFPUKGVDGFD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 395.44, ALogP 4.2, HBA 8, HBD 1, PSA 90.5, QED 0.47
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: OFKRPVVVRLAPOZ-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.42, ALogP 1.94, HBA 5, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): CN(C)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2cc3c(cc2s1)OCO3.Cl
InChIKey: FXOCHGDYWQBRJH-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 452.49, ALogP 2.22, HBA 8, HBD 0, PSA 92.28, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)NC(=O)c2ccccc2)cc1F
InChIKey: VTGVHRDNWZJRLI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 272.28, ALogP 3.1, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCC3CCCO3)on2)cc1OC
InChIKey: ODUXWNJDMUBQJX-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 332.36, ALogP 2.27, HBA 6, HBD 1, PSA 82.82, QED 0.87
Compound (SMILES): Cc1ccccc1NC1=NCC(c2ccc([N+](=O)[O-])cc2)S1
InChIKey: UZULWBMACAOYNU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.38, ALogP 4.16, HBA 5, HBD 1, PSA 67.53, QED 0.68
Compound (SMILES): Cc1nc(SC(C(=O)c2ccccc2)c2ccccc2)nc2ccccc12
InChIKey: WSFZEPVAWSDMEE-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 370.48, ALogP 5.65, HBA 4, HBD 0, PSA 42.85, QED 0.26
Compound (SMILES): Cc1ccccc1OP(=O)(Nc1ccccn1)Oc1ccccc1C
InChIKey: LAECHDJVNDSAQI-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 354.35, ALogP 5.38, HBA 4, HBD 1, PSA 60.45, QED 0.6
Compound (SMILES): Oc1ccc(Br)cc1CN1CCN(c2ccccc2)CC1
InChIKey: BMCQLHKTRNIJJR-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 347.26, ALogP 3.48, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): C=C(CO)[C@H]1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1
InChIKey: ZHDJHNSKUYZDCF-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 408.41, ALogP 3.22, HBA 7, HBD 1, PSA 87.36, QED 0.66
Compound (SMILES): O=C(NNC(=O)C1CCCCC1)c1cnccn1
InChIKey: PXCAGDXBYKLMER-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 248.29, ALogP 0.82, HBA 4, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): Cc1cc(C)c2oc(=O)cc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: GSKDYWTUAIWEMG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.48, ALogP 3.46, HBA 6, HBD 0, PSA 55.15, QED 0.62
Compound (SMILES): COC(=O)c1c(C#N)c(N)nc2c1CCC2
InChIKey: SNIKKGLKPIVMGZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 217.23, ALogP 0.81, HBA 5, HBD 1, PSA 89, QED 0.7
Compound (SMILES): Nc1cccc(S(=O)(=O)O)c1
InChIKey: ZAJAQTYSTDTMCU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 173.19, ALogP 0.52, HBA 3, HBD 2, PSA 80.39, QED 0.48
Compound (SMILES): Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCCC2)cc1
InChIKey: ALBOINWLZZARAS-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 369.49, ALogP 3.49, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CN(C)c1cccc(C(=O)OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c1
InChIKey: VGVDIQCIMMFJNB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.53, ALogP 2.13, HBA 6, HBD 0, PSA 83.99, QED 0.63
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: FFGQUOMJWMKYAQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 578.16, ALogP 6.22, HBA 6, HBD 0, PSA 70.91, QED 0.37
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)NC1CCCc2ccccc21
InChIKey: QEGUATFKCLLRCY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.48, ALogP 2.71, HBA 4, HBD 2, PSA 55.81, QED 0.87
Compound (SMILES): CCOCCOCCC(C(=O)O)P(=O)(c1ccccc1)c1ccccc1
InChIKey: DJTBBHNJPHIYAP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 376.39, ALogP 2.9, HBA 4, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)C(C)SC(C)C2=O)c(OC)c1
InChIKey: AWCQXXFGIIXRLS-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 352.41, ALogP 1.52, HBA 6, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N
InChIKey: YYUSEIHFDFJHHH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.51, ALogP 4.17, HBA 7, HBD 2, PSA 115.59, QED 0.62
Compound (SMILES): O=C1C([N-]S(=O)(=O)c2cccs2)=C([n+]2ccccc2)C(=O)c2ccccc21
InChIKey: CMBUXPJABLCYJT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 396.45, ALogP 3.05, HBA 5, HBD 0, PSA 86.26, QED 0.63
Compound (SMILES): CC(NC(=O)CCc1nnc(CCCc2ccccc2)o1)c1ccccc1
InChIKey: FDMRDRLUVQJJMA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.46, ALogP 4.05, HBA 4, HBD 1, PSA 68.02, QED 0.62
Compound (SMILES): COc1cc(OC)c(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1Cl
InChIKey: OGACPIHSFGLQTA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 484.96, ALogP 2.57, HBA 7, HBD 1, PSA 103.4, QED 0.61
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)NCc3ccc(Cl)cc3)o2)c2ccccc12
InChIKey: WGGCYQHFLWUGKK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.86, ALogP 5.99, HBA 2, HBD 1, PSA 42.24, QED 0.48
Compound (SMILES): O=C1/C(=C/NCCc2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1
InChIKey: FQFQXQBSEDATGV-HAVVHWLPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.46, ALogP 4.04, HBA 3, HBD 1, PSA 49.41, QED 0.4
Compound (SMILES): COCC(=O)N1CCCC(C(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: NHEFCCHRBPBFQY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.42, ALogP 3.55, HBA 4, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): CC(=O)c1cc(OC(=O)c2ccncc2)ccc1OC(=O)c1ccncc1
InChIKey: PGPRMUHGYVCOPT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.34, ALogP 3.12, HBA 7, HBD 0, PSA 95.45, QED 0.39
Compound (SMILES): C=C(C)n1c(=O)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: QFBDJYPHHHJJNZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.36, ALogP 3.65, HBA 3, HBD 0, PSA 26.93, QED 0.72
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Nc2ccc(OC)c(OC)c2)CC1
InChIKey: SMGPTHZCZVFMPQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.39, ALogP 2.51, HBA 5, HBD 1, PSA 77.1, QED 0.84
Compound (SMILES): Cc1cc(C)cc(NCc2nnc3n2CCCCC3)c1
InChIKey: BWNVQUPBWXLJDN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.38, ALogP 3.23, HBA 4, HBD 1, PSA 42.74, QED 0.93
Compound (SMILES): COc1ccccc1NC(=O)c1c[nH]c2ccccc12
InChIKey: OEFDFZJLNWVOGO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.3, ALogP 3.43, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): O=C(CSc1cccc(C(F)(F)F)c1)NCc1ccccc1
InChIKey: ZRTRJXAYVPPVBD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.36, ALogP 4.11, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CC(=O)N1C2(C=CC1(C)C(=O)NCc1ccc(C)o1)CCCCC2
InChIKey: QOGHHBMNNFMMRZ-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 330.43, ALogP 3.08, HBA 3, HBD 1, PSA 62.55, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)C(c2ccc(Cl)cc2Cl)N2CCCC2)cc1
InChIKey: IOKJROFMMRNCJR-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 363.29, ALogP 5.08, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=S(=O)(c1cc(Cl)sc1Cl)N1CCCC1
InChIKey: FQOJEUWENVVEFX-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 286.21, ALogP 2.84, HBA 3, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCN(c2ccccc2O)CC1
InChIKey: BNQNWNOOAXTCRO-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 455.51, ALogP 3.29, HBA 5, HBD 2, PSA 89.95, QED 0.62
Compound (SMILES): CCn1nc(C)c(C(=O)Nc2cc(Oc3cc(C)cc(C)c3)cc([N+](=O)[O-])c2)c1C
InChIKey: OIPDXYUJILSFOD-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 408.46, ALogP 5.09, HBA 6, HBD 1, PSA 99.29, QED 0.45