lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCN(S(=O)(=O)c2cccc(-c3cn4cccnc4n3)c2)C1
InChIKey: CKDLJUODNZEPMS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.45, ALogP 2.82, HBA 5, HBD 0, PSA 67.57, QED 0.72
Compound (SMILES): CCNC(=O)NC(=O)C(C)Sc1ccc2c(c1)OCCO2
InChIKey: HHBAMUKDGSAAHH-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 310.38, ALogP 1.78, HBA 5, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]3CC[C@](O)(C(=O)CO)[C@]3(C)CC[C@@H]12
InChIKey: WHBHBVVOGNECLV-RONQAZRQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.47, ALogP 2.81, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCc3ccco3)c3ccccc3c2=O)cc1
InChIKey: RQVCVAKTEDPHLM-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 375.38, ALogP 2.92, HBA 6, HBD 1, PSA 86.36, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: AKAXCFAQCKRJOT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 308.27, ALogP 2.34, HBA 6, HBD 0, PSA 120.42, QED 0.63
Compound (SMILES): CCOc1ccccc1CNC(=O)c1c([N+](=O)[O-])c(C)nn1C
InChIKey: FMSXLMFXWKCIDA-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 318.33, ALogP 1.97, HBA 6, HBD 1, PSA 99.29, QED 0.65
Compound (SMILES): Cc1cc(C)cc(Nc2nc3cc(Cl)c(Cl)cc3nc2-n2nc(C)cc2C)c1
InChIKey: REYSHKPUBLHMCP-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 412.32, ALogP 6.1, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): Fc1ccccc1SCc1nnc(-c2ccccc2Br)o1
InChIKey: VHCBXAVMJMRNJM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 365.23, ALogP 4.93, HBA 4, HBD 0, PSA 38.92, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccccc23)c(C)c1
InChIKey: KUNQCYZLOXEYIF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.39, ALogP 3.28, HBA 3, HBD 3, PSA 99.26, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3)C(C)C2)n[nH]1
InChIKey: GUPVUGCFVRYNMI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.48, ALogP 1.79, HBA 6, HBD 1, PSA 95.6, QED 0.78
Compound (SMILES): CCOc1ccc(C(c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCCCC2)cc1
InChIKey: SKBOWHGJCLLDQF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 422.53, ALogP 4.48, HBA 6, HBD 1, PSA 67.84, QED 0.61
Compound (SMILES): O=C(O)C(=O)O.O=S(=O)(c1ccc(F)cc1)N1CCN(CC2CC3C=CC2C3)CC1
InChIKey: MIAUWOSWAAEPPJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.46, ALogP 2.34, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1CCCCC1
InChIKey: UJRLZGIGEHBNPG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.45, ALogP 2.94, HBA 4, HBD 2, PSA 75.43, QED 0.88
Compound (SMILES): COc1ccc(CC(=O)N2CCN=C2SC)cc1OC
InChIKey: IVOOGRQSFMXZQJ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 294.38, ALogP 1.81, HBA 5, HBD 0, PSA 51.13, QED 0.85
Compound (SMILES): CNc1ccc([N+](=O)[O-])cc1-c1nc2ccccc2nc1O
InChIKey: QNPVMDFJXTYYOR-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 296.29, ALogP 2.95, HBA 6, HBD 2, PSA 101.18, QED 0.57
Compound (SMILES): CCOc1ccc(NC(=O)C(c2ccccn2)N(C(=O)CCl)c2ccc(OCC)cc2)cc1
InChIKey: AIYAXQOIHLLLFB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.95, ALogP 4.83, HBA 5, HBD 1, PSA 80.76, QED 0.43
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3c2sc2ccccc32)o1
InChIKey: UHKNHDMPQZFNCF-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.36, ALogP 4.02, HBA 5, HBD 1, PSA 72.18, QED 0.74
Compound (SMILES): Cc1nc(SCC(=O)N2CCOCC2)c2ccsc2n1
InChIKey: IIEWZQVVOGTBRA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 309.42, ALogP 1.95, HBA 6, HBD 0, PSA 55.32, QED 0.64
Compound (SMILES): Cc1cccc2[nH]c3c(N4CCC5(CC4)OCCO5)ncnc3c12
InChIKey: RUZOSZRGIFVEIM-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 324.38, ALogP 2.76, HBA 5, HBD 1, PSA 63.27, QED 0.75
Compound (SMILES): c1ccc2oc(-c3nn4c(Cn5cnc6ccccc65)nnc4s3)cc2c1
InChIKey: MOYLTNARYJWBDM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.41, ALogP 4, HBA 8, HBD 0, PSA 74.04, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccco1)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: MGVOOLGFLJFWIY-CMDGGOBGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.42, ALogP 2.51, HBA 4, HBD 0, PSA 67.59, QED 0.78
Compound (SMILES): O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCCCCC1
InChIKey: SOCDFQDHAGVMQG-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.35, ALogP 4.02, HBA 5, HBD 0, PSA 63.64, QED 0.68
Compound (SMILES): COc1ccccc1Cn1c(O)nc2cccnc21
InChIKey: DZQZKDXDKSIJIL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 255.28, ALogP 2.19, HBA 5, HBD 1, PSA 60.17, QED 0.78
Compound (SMILES): COc1ccc(CNc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)cc1
InChIKey: KHYMTYVBLOGRBV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 454.96, ALogP 6.67, HBA 5, HBD 1, PSA 51.97, QED 0.31
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc([N+](=O)[O-])cc(F)c2OCC[C@@H](C(N)=O)NC1=O
InChIKey: JUHBQTSUANMWOU-FHWLQOOXSA-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 574.52, ALogP -0.72, HBA 9, HBD 6, PSA 246.08, QED 0.18
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccco4)nn32)cc1
InChIKey: TVHKAQHCZSRLDN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.9, ALogP 4.93, HBA 7, HBD 2, PSA 94.21, QED 0.45
Compound (SMILES): Cc1cc(S(=O)(=O)c2cc3ccc(O)c(C)c3oc2=O)ccc1F
InChIKey: HLGILKFCTLIAPA-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 348.35, ALogP 3.09, HBA 5, HBD 1, PSA 84.58, QED 0.57
Compound (SMILES): Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccccc3)c(NCc3ccccc3)cc21
InChIKey: ZMMYWNFJMLCGML-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.51, ALogP 3.29, HBA 6, HBD 2, PSA 85.13, QED 0.5
Compound (SMILES): COc1ccc(C2NCCO2)cc1OC
InChIKey: TZYUWERDWYOBBN-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 209.24, ALogP 1.32, HBA 4, HBD 1, PSA 39.72, QED 0.81
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OCC(O)CNCCCO)cc12.Cl
InChIKey: PWMHATAKQRDZTL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.54, ALogP 3.14, HBA 7, HBD 3, PSA 92.95, QED 0.31
Compound (SMILES): O=C(NC(=S)Nc1cccc2cnccc12)c1ccccc1
InChIKey: DCSAFKBMAJJZFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.38, ALogP 3.36, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): Cl.O=C(NCC(c1cccs1)N1CCOCC1)c1ccc(Cl)s1
InChIKey: PIDMVBFZSXKMRQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.9, ALogP 3.27, HBA 5, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): O=C(NCCCN1CCCCCC1)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2
InChIKey: DNEQSWPVLQJHOO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 432.59, ALogP 2.38, HBA 6, HBD 2, PSA 73.91, QED 0.67
Compound (SMILES): COc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NCc3ccco3)c2=O)CCC4)c(OC)c1
InChIKey: LLQKBMYDOMRWSP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 481.53, ALogP 2.63, HBA 9, HBD 1, PSA 104.7, QED 0.44
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])n1
InChIKey: TYIQKSRJMGALJT-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 372.38, ALogP 2.15, HBA 7, HBD 1, PSA 106.83, QED 0.61
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)C1COc2ccccc2O1
InChIKey: NMBVRWGJDSENGG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.34, ALogP 2.19, HBA 6, HBD 1, PSA 73.34, QED 0.94
Compound (SMILES): O=S(=O)(NCCc1csc(-c2cccnc2)n1)c1ccc2c(c1)OCCO2
InChIKey: UFYNXPGRHSIIDD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.49, ALogP 2.5, HBA 7, HBD 1, PSA 90.41, QED 0.68
Compound (SMILES): Cc1ccc(CNC(=O)Cn2ccn(-c3cc(C)cc(C)c3)c(=O)c2=O)cc1
InChIKey: JOXYTLCAXWFGFZ-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 377.44, ALogP 2.24, HBA 5, HBD 1, PSA 73.1, QED 0.69
Compound (SMILES): Cc1sc2ncnc(NCc3ccco3)c2c1C
InChIKey: WDUFZXPIPXTHOB-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 259.33, ALogP 3.51, HBA 5, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): CN(C)N1C(N)=C(C#N)C(c2ccccc2F)C2=C1CC(C)(C)CC2=O
InChIKey: RWBGMSBUZSLJOQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.43, ALogP 3.04, HBA 5, HBD 1, PSA 73.36, QED 0.88
Compound (SMILES): C=CCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2C)C1=O
InChIKey: QFMUFJOLPSGADN-VBKFSLOCSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.44, ALogP 3.05, HBA 5, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): CCCN1CCCc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21
InChIKey: SPQSKMYHXVDLAW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 519.52, ALogP 5.91, HBA 4, HBD 1, PSA 48.05, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cc(OC)c(O)c(OC)c1)CC2
InChIKey: MYZOTMLMTMUUEX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.42, ALogP 2.98, HBA 6, HBD 1, PSA 60.39, QED 0.86
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2nnn(Cc3ccccc3)c2N)c1
InChIKey: CGMJABBDJKNSKE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.38, ALogP 2.78, HBA 5, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): COc1ccc(-c2[nH]ncc2CN2CCN(Cc3cccs3)CC2)c(F)c1
InChIKey: LJPPMQCIGLPJMN-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 386.5, ALogP 3.6, HBA 5, HBD 1, PSA 44.39, QED 0.7
Compound (SMILES): Nc1cc(Cl)c2nonc2c1[N+](=O)[O-]
InChIKey: MZWTWPQGWLSURI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 214.57, ALogP 1.37, HBA 6, HBD 1, PSA 108.08, QED 0.44
Compound (SMILES): COc1ccc(CN2CCC(C(=O)c3cccc(Cl)c3)CC2)cc1
InChIKey: JALXFWYMEFQGON-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.85, ALogP 4.44, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCCCOc1ccc(CNC(=O)c2ccc(-c3nc(CN4CCc5ccccc54)c(C)o3)cc2)cc1
InChIKey: ALJAHAJFIHTUSE-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 495.62, ALogP 6.32, HBA 5, HBD 1, PSA 67.6, QED 0.26
Compound (SMILES): Cc1ccc(C)c2c1c1ccccc1n2C
InChIKey: RHNKXMFRUHICPK-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 209.29, ALogP 3.95, HBA 1, HBD 0, PSA 4.93, QED 0.53
Compound (SMILES): Cc1ccc(CC(=O)OCCNC(=O)c2cccnc2)cc1.Cl
InChIKey: GZDGXVJGAIXFNC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 298.34, ALogP 1.91, HBA 4, HBD 1, PSA 68.29, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN2c2nn3c(=O)cc(C)nc3s2)cc1
InChIKey: XWYTYZIAMQEZQK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.45, ALogP 2.38, HBA 7, HBD 1, PSA 79.6, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)c1
InChIKey: SKTVGEXKHFULHP-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.5, ALogP 2.48, HBA 6, HBD 1, PSA 101.62, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1Cl
InChIKey: SXTORTXUKFEVQA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 395.85, ALogP 3.94, HBA 5, HBD 1, PSA 65.26, QED 0.57
Compound (SMILES): CCc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)s1
InChIKey: FRKJQVKALXDXBZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.52, ALogP 2.28, HBA 6, HBD 1, PSA 92.26, QED 0.81
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccc(Br)c2nsnc12
InChIKey: ILHJTZZCDHBXQH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.28, ALogP 2.93, HBA 5, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): CCCCn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: UBZNZRWGZLEXFV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.47, ALogP 2.41, HBA 6, HBD 3, PSA 131.49, QED 0.57
Compound (SMILES): O=C(Cn1ccc([N+](=O)[O-])n1)N1CCCCCC1
InChIKey: YHOSZZUTVIYTQY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 252.27, ALogP 1.19, HBA 5, HBD 0, PSA 81.27, QED 0.6
Compound (SMILES): CC(C)Cn1c2c(c(O)c(C(=O)Nc3nccs3)c1=O)CCCC2
InChIKey: WVCZPWVOCYTUHE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 2.8, HBA 6, HBD 2, PSA 84.22, QED 0.89
Compound (SMILES): COc1cccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1OC
InChIKey: COTNMSQMRDIKCG-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 452.85, ALogP 4.51, HBA 7, HBD 0, PSA 95.01, QED 0.45
Compound (SMILES): CSc1nc(O)c(C(c2ccc(O)cc2)c2c(O)nc(SC)nc2O)c(O)n1
InChIKey: KLQKEFSWNKXLKE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 2.42, HBA 11, HBD 5, PSA 152.71, QED 0.31
Compound (SMILES): COc1ccc(C2CC(=O)c3c([nH]c(C(=O)OCc4ccccc4)c3C)C2)cc1OC
InChIKey: WFNODYCCQXMZGE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 419.48, ALogP 4.61, HBA 5, HBD 1, PSA 77.62, QED 0.59
Compound (SMILES): Cn1cnnc1SCC(=O)NC1CCCCCC1
InChIKey: FJRQUSZVWFSABD-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 268.39, ALogP 1.75, HBA 5, HBD 1, PSA 59.81, QED 0.67
Compound (SMILES): CCOc1ccc(NC(=O)NC(=O)N(C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: IZUKFUWGPHREFU-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 391.45, ALogP 2.96, HBA 5, HBD 2, PSA 104.81, QED 0.82
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)COC(=O)C2CC2C)cc1
InChIKey: CWNQGEROJLCCNH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 303.36, ALogP 2.81, HBA 4, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): Cc1nc(N2CCN(c3ccccc3)CC2)nc(O)c1C
InChIKey: ZJOSQKORXZZKGW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.36, ALogP 2.13, HBA 5, HBD 1, PSA 52.49, QED 0.92
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NCCCc2ccccc2)c1
InChIKey: GNUMLIFDIXEMDK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 303.43, ALogP 3.21, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): O=C(CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1)Nc1ccc(F)cc1
InChIKey: VMLPLWHFCNSDTF-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 519.65, ALogP 4.97, HBA 6, HBD 2, PSA 88.91, QED 0.41
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(F)cc(F)cc3s2)cc1
InChIKey: OLLJLDXFFUXEDH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 488.54, ALogP 4.07, HBA 6, HBD 0, PSA 83.47, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: JYLUMIHSUJJCEO-SOFGYWHQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.43, ALogP 3.49, HBA 5, HBD 1, PSA 89.9, QED 0.61
Compound (SMILES): O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])nn(-c3cccc(Cl)c3)[n+]2[O-])CC1
InChIKey: AMCXEJRACJQITK-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 418.8, ALogP 1.62, HBA 8, HBD 0, PSA 124.59, QED 0.27
Compound (SMILES): CCOc1ccc(CCNC(=O)CCc2c(C)nc3cc(-c4ccccc4OC)nn3c2C)cc1
InChIKey: TVUNLSIINRGFTH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 472.59, ALogP 4.71, HBA 6, HBD 1, PSA 77.75, QED 0.36
Compound (SMILES): O=C(Cc1ccccc1F)Nc1nc(-c2cccnc2)cs1
InChIKey: JICNPBKPOBRLLG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 313.36, ALogP 3.53, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CC1CCN(S(=O)(=O)c2cn(CC(=O)N3CCN(C)CC3)c(=O)c3ccccc23)CC1
InChIKey: PASKLLGOCWMGGR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 446.57, ALogP 1.2, HBA 6, HBD 0, PSA 82.93, QED 0.7
Compound (SMILES): CC1(C)CC(=O)c2c(-c3ccc(F)cc3)n[nH]c2C1
InChIKey: VQHYPJFZHIZXHL-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.3, ALogP 3.37, HBA 2, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): COC(CNC(=O)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1)OC
InChIKey: ZSZMKSRXWIBNMG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.48, ALogP 2.18, HBA 8, HBD 2, PSA 103.81, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1
InChIKey: VSRWZPFVHMDIPE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.4, ALogP 4.16, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc3ncc(C(=O)O)c(O)c3c2)CC1
InChIKey: ZIJVZBFSEMHSPD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.42, ALogP 1.1, HBA 7, HBD 2, PSA 137.34, QED 0.77
Compound (SMILES): O=C1C=C(OCc2ccccc2)CN1
InChIKey: FIPLVTFTJOOADU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 189.21, ALogP 1.22, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CC1CCN(S(=O)(=O)c2cccc(C(N)=O)c2)CC1
InChIKey: LDDGEWCMWBOBFO-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 282.37, ALogP 1.21, HBA 3, HBD 1, PSA 80.47, QED 0.9
Compound (SMILES): Cl.O=C(CN1CCC(NC(=O)c2ccccc2F)CC1)Nc1ccc2c(c1)OCCO2
InChIKey: KFSNHFWYAUQPMZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.45, ALogP 2.43, HBA 5, HBD 2, PSA 79.9, QED 0.79
Compound (SMILES): CN1CCN(CC#CC(C)(O)C2CC3C=CC2C3)CC1.Cl
InChIKey: GYSAEWPATNFZQW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 274.41, ALogP 1.2, HBA 3, HBD 1, PSA 26.71, QED 0.61
Compound (SMILES): CC(CCc1ccccc1)NC(=O)CCCCCNc1nc(S)nc2ccccc12
InChIKey: FTXWQZRJVVMNOE-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 422.6, ALogP 5.03, HBA 5, HBD 3, PSA 66.91, QED 0.23
Compound (SMILES): O=C1NC(C(=O)O)=CC(c2ccc([N+](=O)[O-])cc2)N1
InChIKey: BBZMJDTUZRDEIA-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 263.21, ALogP 0.92, HBA 4, HBD 3, PSA 121.57, QED 0.55
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc4cc5cc(C)ccc5nc4s3)CC2)cc1
InChIKey: BXYSXJNZGBDUEW-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 429.55, ALogP 4.92, HBA 5, HBD 0, PSA 53.51, QED 0.43
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1
InChIKey: AQMDZRLLMJTHHL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 435.48, ALogP 2.54, HBA 5, HBD 1, PSA 96.02, QED 0.78
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIKey: RMTDOEARGHTSCM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 412.49, ALogP 3.58, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): COCCNc1nc(-c2ccccc2Cl)nc2ccccc12
InChIKey: ADHJEYRXYABXKK-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 313.79, ALogP 4.01, HBA 4, HBD 1, PSA 47.04, QED 0.72
Compound (SMILES): Cc1ccc2nc3c(O)n(Cc4ccncc4)cnc-3c2c1
InChIKey: ORMRNWJZENUPGK-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 290.33, ALogP 2.99, HBA 5, HBD 1, PSA 63.83, QED 0.62
Compound (SMILES): CCn1ncc(C2=NOC(C(=O)Nc3ccc4c(c3)OCO4)C2)c1C
InChIKey: DURVLQNUNLKPFW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.36, ALogP 2.07, HBA 7, HBD 1, PSA 86.97, QED 0.92
Compound (SMILES): COc1ccc2c(c1)c1ncnc(N(C)C3CCCCC3)c1n2C
InChIKey: RZPKWKRFOBBQPZ-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 324.43, ALogP 3.9, HBA 5, HBD 0, PSA 43.18, QED 0.73
Compound (SMILES): CCc1c(C)nc(N)c(C#N)c1-c1ccccc1
InChIKey: UGQOIACTGXEIRT-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 237.31, ALogP 3.07, HBA 3, HBD 1, PSA 62.7, QED 0.87
Compound (SMILES): C/C=C/C(=O)NCCc1ccc(OC)c(OC)c1
InChIKey: PMRCJJLTSIDYBE-SNAWJCMRSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 249.31, ALogP 1.94, HBA 3, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)NCc3ccco3)ccc12
InChIKey: SQQFYBUDKSUYKD-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 313.31, ALogP 2.39, HBA 5, HBD 1, PSA 81.68, QED 0.73
Compound (SMILES): O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccccc1F
InChIKey: BPSYVJMMECGRFA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 392.42, ALogP 4.16, HBA 5, HBD 2, PSA 80.05, QED 0.51