lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NCc2cccnc2)c(Br)c1
InChIKey: XMFBPLLJCLVALS-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 277.17, ALogP 3.76, HBA 2, HBD 1, PSA 24.92, QED 0.92
Compound (SMILES): Nc1ccccc1S[C@@H](C[N+](=O)[O-])c1ccc2c(c1)OCO2
InChIKey: GOZMYDAYGPERLQ-HNNXBMFYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.35, ALogP 3.11, HBA 6, HBD 1, PSA 87.62, QED 0.39
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cn(C4CCCCC4)c(=O)c4c3c3ccccc3n4C)CC2)c1C
InChIKey: FRMBNJLCXKUHHW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 496.66, ALogP 5.58, HBA 5, HBD 0, PSA 50.48, QED 0.37
Compound (SMILES): COc1ccc(OC)c(-c2noc(N3CCN(c4ccc(Cl)cc4)CC3)n2)c1
InChIKey: GKXSGUFTWWYIAY-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 400.87, ALogP 3.73, HBA 7, HBD 0, PSA 63.86, QED 0.65
Compound (SMILES): CCCc1nnc(SCc2cc(=O)c3c(C)cc(C)cc3[nH]2)n1C
InChIKey: MWTXYOXWSBUNBD-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 342.47, ALogP 3.52, HBA 5, HBD 1, PSA 63.57, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C(=O)N/C(=C\c2ccco2)C(=O)NCCc2nc3ccccc3[nH]2)cc1
InChIKey: OZHUDQCCCMNDGG-VTPAEVJRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.5, ALogP 3.69, HBA 5, HBD 3, PSA 109.25, QED 0.33
Compound (SMILES): C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@@H]1CC[C@@H]2C(=O)Cn1cnc2c(S)ncnc21
InChIKey: UWSZBXUQILDRMN-JTIPVUJNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.64, ALogP 4.83, HBA 7, HBD 1, PSA 77.74, QED 0.52
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3n2Cc2ccc(OC)c(OC)c2)cc1
InChIKey: VTJCQKDJERZXFP-RVDMUPIBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.48, ALogP 5.28, HBA 5, HBD 0, PSA 45.51, QED 0.42
Compound (SMILES): O=C(NCc1ccncc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: LVIFMKHTRLWRQK-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 359.43, ALogP 2.65, HBA 3, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): O=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCC2)Nc1cccc(F)c1
InChIKey: REEFJZLVARHJGP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.47, ALogP 3.05, HBA 6, HBD 1, PSA 76.88, QED 0.5
Compound (SMILES): O=C(O)/C=C\C(=O)NNC(=O)c1cc(-c2ccccc2)[nH]n1
InChIKey: JQCLOXWLBJDKMQ-SREVYHEPSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.27, ALogP 0.48, HBA 4, HBD 4, PSA 124.18, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cc(F)ccc2F)CC3)cc1
InChIKey: HUEHPDHHIPBNMD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.53, ALogP 2.18, HBA 6, HBD 0, PSA 93.22, QED 0.64
Compound (SMILES): CCc1ccccc1-n1c(SCC(=O)N2CCCC2)nc2nncc-2c1O
InChIKey: RFTFTXHGSGRUMN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.48, ALogP 2.75, HBA 7, HBD 1, PSA 84.14, QED 0.54
Compound (SMILES): COC(=O)c1sccc1N=C(S)Nc1ccc(C)cc1
InChIKey: CEYNXQHHKCWBNA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.41, ALogP 3.87, HBA 4, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): COc1ccc(OC)c(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3cccc(C)c3)CC2)c1
InChIKey: AIGIMWPALVDWKV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 467.57, ALogP 2.48, HBA 5, HBD 2, PSA 96.97, QED 0.62
Compound (SMILES): CC(=O)CSc1nnc2c3ccccc3nc(C(C)(C)C)n12
InChIKey: DLOKTODMFVLVJH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.41, ALogP 3.26, HBA 6, HBD 0, PSA 60.15, QED 0.69
Compound (SMILES): CCc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)N4CCCc5ccccc54)c32)cc1
InChIKey: YNBMNSNSJCSSJA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.55, ALogP 4.35, HBA 5, HBD 0, PSA 60.13, QED 0.47
Compound (SMILES): CC1CC(C)CN(C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)C1
InChIKey: NSPOUXUTKWVSGZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.53, ALogP 2.4, HBA 5, HBD 1, PSA 83.55, QED 0.84
Compound (SMILES): Nc1cc(O)nc(SCCNS(=O)(=O)c2ccccc2)n1
InChIKey: HLBWQNAIPQMSRX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.4, ALogP 0.83, HBA 7, HBD 3, PSA 118.2, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(CNc2ccc3c(c2)ncn3C(C)(C)C)cc1
InChIKey: DQSKIFMPIKSGEG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.51, ALogP 5.25, HBA 4, HBD 1, PSA 33.09, QED 0.66
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2c(C)nn(C)c2C)c1
InChIKey: WPBXXESCXWXTJK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.39, ALogP 1.85, HBA 6, HBD 1, PSA 82.45, QED 0.91
Compound (SMILES): COc1ccc(CN2CCN(c3cccc(C)c3C)CC2)cc1OC
InChIKey: BAHKIASSFRAQOP-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 340.47, ALogP 3.64, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): Nc1nonc1-c1noc(CCCOc2ccc(Cl)cc2Cl)n1
InChIKey: ZHMJTUZMLMQAFE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.17, ALogP 3.02, HBA 8, HBD 1, PSA 113.09, QED 0.67
Compound (SMILES): CN(C)CCNC(=O)NC(=O)c1ccc(Cl)cc1
InChIKey: IVHTWBWKCJSRNF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 269.73, ALogP 1.34, HBA 3, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIKey: CZUYDJDOHDASDE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.52, ALogP 4, HBA 4, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nnnn1-c1ccc(C(=O)OC)cc1
InChIKey: RRQMDAXDDWUEGG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 413.46, ALogP 2.58, HBA 9, HBD 1, PSA 108.23, QED 0.44
Compound (SMILES): O=C(O)c1ccc2cccc(O)c2n1
InChIKey: UHBIKXOBLZWFKM-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 189.17, ALogP 1.64, HBA 3, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)CCc2nc3ccccc3s2)cc1
InChIKey: NPBUPZJSBSHCOQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 317.44, ALogP 3.62, HBA 4, HBD 0, PSA 47.03, QED 0.74
Compound (SMILES): COc1cc(OC)cc(C(=O)NNC(=O)CCC(=O)c2cccs2)c1
InChIKey: JEJLEMZTNZLIMG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 362.41, ALogP 2.19, HBA 6, HBD 2, PSA 93.73, QED 0.58
Compound (SMILES): Cn1c(=O)c2nc(CCCCC(=O)O)[nH]c2n(C)c1=O
InChIKey: INKHLBGUHJMJGC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.28, ALogP -0.24, HBA 6, HBD 2, PSA 109.98, QED 0.73
Compound (SMILES): CC(=O)Nc1c(-c2ccc(F)cc2)nc2ccccn12
InChIKey: CTGHQYZOYRGRHK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.28, ALogP 3.1, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): CCOc1ncccc1C(=O)OCc1c(F)cccc1Cl
InChIKey: PZALJVZITWHQCQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.72, ALogP 3.63, HBA 4, HBD 0, PSA 48.42, QED 0.79
Compound (SMILES): CN(C(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1)C1CCS(=O)(=O)C1
InChIKey: BKADMGIUUPUXTE-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 510.68, ALogP 2.81, HBA 7, HBD 1, PSA 109.85, QED 0.42
Compound (SMILES): Clc1ncnc2scc(C3COc4ccccc4O3)c12
InChIKey: BYXYOOUBQILWGZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.76, ALogP 3.86, HBA 5, HBD 0, PSA 44.24, QED 0.64
Compound (SMILES): COC(=O)C(C)N(C#N)c1nc(C)cc(C)n1
InChIKey: CLGIXXUWUYJXQO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 234.26, ALogP 0.94, HBA 6, HBD 0, PSA 79.11, QED 0.44
Compound (SMILES): COc1ccccc1NC(=O)c1ccc2[nH]c(C)c(C)c2c1
InChIKey: PYXTVHQLPOUXEQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.35, ALogP 4.05, HBA 2, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)Nc1ccc3c(c1)OCCO3)C(=O)CO2
InChIKey: LTIAQAFXSRAAEA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.36, ALogP 2.13, HBA 5, HBD 1, PSA 77.1, QED 0.91
Compound (SMILES): Cc1cc(O)nc(SCc2nnnn2-c2ccc(Cl)cc2)n1
InChIKey: BPTXNUCPJHAFSE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.79, ALogP 2.41, HBA 8, HBD 1, PSA 89.61, QED 0.58
Compound (SMILES): CCCn1c2ccccc2c2nnc(SCC(=O)OC)nc21
InChIKey: DIJXUJCKKAJGHP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.39, ALogP 2.65, HBA 7, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)Nc1ccc(C)cc1.O=C(O)C(F)(F)F
InChIKey: IVEOZSZYISNUEY-OAZNVYDWSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 506.6, ALogP 2.94, HBA 6, HBD 2, PSA 108.05, QED 0.42
Compound (SMILES): Cc1ccc(-c2cn3c(S)nnc3s2)cc1
InChIKey: LKNICEBFAPQJNB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 247.35, ALogP 3.05, HBA 5, HBD 1, PSA 30.19, QED 0.67
Compound (SMILES): O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: LRLDKODMPCJKST-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.82, ALogP 3.54, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1cccs1
InChIKey: SHXLOXLUOWNKHP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.85, ALogP 4.5, HBA 5, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)CCCC3
InChIKey: SQPYSPAOTDVCMX-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 456.57, ALogP 4.7, HBA 6, HBD 1, PSA 76.88, QED 0.35
Compound (SMILES): CCOC(=O)CC(C(=O)OCC)P(=O)(c1ccccc1)c1ccccc1
InChIKey: BROCUFYDJLHLJZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.37, ALogP 2.89, HBA 5, HBD 0, PSA 69.67, QED 0.52
Compound (SMILES): COc1ccc(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1
InChIKey: MLPHZZCMRYQZNZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.58, ALogP 3.06, HBA 7, HBD 0, PSA 85.38, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1
InChIKey: RTBRGZJBQODUKJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.46, ALogP 3.45, HBA 7, HBD 1, PSA 94.07, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(SCC(=O)NC2CCCCC2)nc2ccccc21
InChIKey: OPPHAFWPTVFMEK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.56, ALogP 3.49, HBA 5, HBD 2, PSA 76.02, QED 0.73
Compound (SMILES): COc1ccc(C)cc1NC(=O)C1CCCCC1C(=O)O
InChIKey: QMAXCKLCCMYNSM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 291.35, ALogP 2.83, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): O=C1OC(c2ccc(O)c(-c3ccccc3)c2)(c2ccc(O)c(-c3ccccc3)c2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIKey: MFSVBYYFRYCISY-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 608.3, ALogP 9.51, HBA 4, HBD 2, PSA 66.76, QED 0.12
Compound (SMILES): O=C1CSC(c2ccncc2)N1Cc1ccc(F)cc1
InChIKey: GBIIXXDYBMEATJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.35, ALogP 2.99, HBA 3, HBD 0, PSA 33.2, QED 0.87
Compound (SMILES): O=C(NC1CCCc2ccccc21)c1ccccc1Cl
InChIKey: GVHVHXBLCKMOBQ-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 285.77, ALogP 4.15, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)OP(=O)(O)C(Br)(Br)P(=O)(O)O)[C@H](O)[C@H]1O
InChIKey: ILXFKEOLRYLPJG-HJUHTLPRSA-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 719.11, ALogP 1.19, HBA 13, HBD 6, PSA 247.12, QED 0.14
Compound (SMILES): C=CCn1c(=O)c(C(=O)Nc2ccc(C)cc2)c(O)c2ccccc21
InChIKey: OJHXNUZRYLRMNQ-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 334.38, ALogP 3.45, HBA 4, HBD 2, PSA 71.33, QED 0.72
Compound (SMILES): CN(C)CCNc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1
InChIKey: PPTXHJHOWCEROL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 345.88, ALogP 2.6, HBA 6, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): CCCCCOc1ccc(Cl)cc1CN1CCOCC1.Cl
InChIKey: IBFLUOVGAKPONA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.83, ALogP 3.74, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)cc1
InChIKey: NHDDLLUQIKTIAC-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 443.51, ALogP 3.66, HBA 9, HBD 1, PSA 111.39, QED 0.33
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cccn(Cc3ccccc3C)c2=O)cc1
InChIKey: PNAHOLGRORLADN-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 376.41, ALogP 3.24, HBA 5, HBD 1, PSA 77.4, QED 0.69
Compound (SMILES): COc1ccccc1-c1nnn(CC(=N)NO)n1
InChIKey: XJXTZNKVOSNPMT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 248.25, ALogP 0.3, HBA 7, HBD 3, PSA 108.94, QED 0.41
Compound (SMILES): COc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C)c2n1
InChIKey: VBPDUDJRVPWDLO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.72, ALogP 2.05, HBA 6, HBD 0, PSA 69.9, QED 0.72
Compound (SMILES): O=C(O)c1ccccc1OCc1nc2ccccc2s1
InChIKey: QIAYSXMCBVXOMD-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 285.32, ALogP 3.57, HBA 4, HBD 1, PSA 59.42, QED 0.8
Compound (SMILES): Cc1ccc2c(CC(=O)N(Cc3ccc(N(C)C)cc3)Cc3ccco3)coc2c1C
InChIKey: YGUZVOHOFOCSDH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.52, ALogP 5.48, HBA 4, HBD 0, PSA 49.83, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2ccc(OC3CCCC3)cc2)no1
InChIKey: TUGIUFAVHHMDBA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.41, ALogP 4.55, HBA 4, HBD 1, PSA 64.36, QED 0.89
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2cnc3ccccc3n2)cc1
InChIKey: RZNQBDUFQHFIRM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 267.24, ALogP 3.33, HBA 5, HBD 0, PSA 78.15, QED 0.54
Compound (SMILES): O=C(CSc1nnnn1Cc1ccccc1)NCCc1ccccc1
InChIKey: SNZBTIJDZIZYTJ-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 353.45, ALogP 2.17, HBA 6, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): O=[N+]([O-])/C(=C\Nc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: TWLXXTZSFWTEKB-SDNWHVSQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.33, ALogP 2.65, HBA 5, HBD 1, PSA 89.31, QED 0.68
Compound (SMILES): COc1cccc2c1cc1c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)nc(C)n12
InChIKey: BWBFVDTUBBSCJP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 431.5, ALogP 2.32, HBA 7, HBD 0, PSA 72.08, QED 0.5
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)cc1
InChIKey: WOMKAJCWLOSTNE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.44, ALogP 2.21, HBA 5, HBD 1, PSA 89.54, QED 0.89
Compound (SMILES): Cc1nn(S(=O)(=O)N2CCCCC2)c(C)c1Br
InChIKey: XBADUKFAFYOLQO-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 322.23, ALogP 1.84, HBA 4, HBD 0, PSA 55.2, QED 0.83
Compound (SMILES): Cc1ccc(C)c(OCCn2cc(C(=O)c3cccs3)c3ccccc32)c1
InChIKey: CGDYFXUOTLCPNW-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 375.49, ALogP 5.63, HBA 4, HBD 0, PSA 31.23, QED 0.41
Compound (SMILES): CCOC(=O)c1cc2occc2n1Cc1ccc(F)cc1
InChIKey: GVOMNKSWFHIHOR-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 287.29, ALogP 3.6, HBA 4, HBD 0, PSA 44.37, QED 0.69
Compound (SMILES): Cc1cc(C)n(CCc2nc3c4ccccc4nc(N4CCN(c5ccccc5F)CC4)n3n2)n1
InChIKey: LFXOTLNSMJWDKZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 470.56, ALogP 3.8, HBA 8, HBD 0, PSA 67.38, QED 0.39
Compound (SMILES): CCOc1ccc(Oc2ccccc2NC(=O)C2=COCCO2)cc1
InChIKey: XOCSNRDGLLXZMT-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 341.36, ALogP 3.7, HBA 5, HBD 1, PSA 66.02, QED 0.87
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1nc2n(n1)C(C(F)F)CC(C)N2
InChIKey: UTJWJVHHTSYIMY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 484.34, ALogP 4.71, HBA 7, HBD 2, PSA 89.66, QED 0.55
Compound (SMILES): CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccc(NC(=O)CC#N)cc1
InChIKey: MZERHWNOMRFKEX-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.44, ALogP 3.4, HBA 4, HBD 2, PSA 102.3, QED 0.66
Compound (SMILES): COCC(=O)/C=C1\Sc2ccccc2N1C
InChIKey: LCYKHXBIGHNLSH-GHXNOFRVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 235.31, ALogP 2.29, HBA 4, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1nonc1C
InChIKey: UFJZXFJKITWUKQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.3, ALogP 2.29, HBA 6, HBD 2, PSA 110.11, QED 0.71
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2[nH]nc3ccccc23)cc1
InChIKey: YNIMPHCTFNIJQQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.43, ALogP 1.61, HBA 6, HBD 2, PSA 121.46, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)CN2CCOCC2)n(-c2nc3ccccc3s2)n1
InChIKey: CEHBCXJSBAPHBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 12538.6 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.44, ALogP 2.06, HBA 7, HBD 1, PSA 72.28, QED 0.77
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc2c(c1)OCCO2
InChIKey: JUTWIIHLANCAHG-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 1613 nM (pChEMBL 5.789999961853027)
Descriptors: MW 373.37, ALogP 3.91, HBA 6, HBD 1, PSA 86.48, QED 0.59
Compound (SMILES): O=c1c2ccccc2ncn1-c1ccccc1C(F)(F)F
InChIKey: XCIKENYZILUSKI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 290.24, ALogP 3.4, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): CCCCc1nnc2c(N(C)S(=O)(=O)c3ccccc3)nc3ccccc3n12
InChIKey: IAAXWUPYVKZULE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.49, ALogP 3.45, HBA 6, HBD 0, PSA 80.46, QED 0.5
Compound (SMILES): Cc1ccsc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: ZZALAFQUNLCGID-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 316.43, ALogP 5.78, HBA 2, HBD 1, PSA 28.68, QED 0.51
Compound (SMILES): CCc1ccc[n+](C2=Nc3ccccc3[N-]C2=C(C#N)C#N)c1
InChIKey: HPIMVFJNGYEPTK-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 299.34, ALogP 3.43, HBA 3, HBD 0, PSA 77.92, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc(SC)ns2)cc1
InChIKey: HOKYKAHREVSREA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.49, ALogP 3.17, HBA 8, HBD 1, PSA 81.18, QED 0.59