lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc(F)cc1
InChIKey: HVODUMPRDLTHHP-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 320.75, ALogP 3.16, HBA 2, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): O=C(NCc1cccnc1)C1CC(=O)N(c2ccc(F)cc2)C1
InChIKey: DJZIZSLTZDQTTC-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 313.33, ALogP 1.89, HBA 3, HBD 1, PSA 62.3, QED 0.94
Compound (SMILES): COc1cc(C2C(=O)N(C3CCCC3)CC(=O)N2Cc2ccco2)ccc1OC(C)C
InChIKey: GXLZCGCXHSFFJU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.51, ALogP 3.93, HBA 5, HBD 0, PSA 72.22, QED 0.67
Compound (SMILES): CCN(CC)c1nc2n(c(=O)n1)CCO2
InChIKey: AHCRTDCKCIZXLI-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. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 210.24, ALogP -0.12, HBA 6, HBD 0, PSA 60.25, QED 0.7
Compound (SMILES): O=C(OCCCNC1=NS(=O)(=O)c2ccccc21)c1cccs1
InChIKey: LCDIKTJADGAZJC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.42, ALogP 2.03, HBA 6, HBD 1, PSA 84.83, QED 0.66
Compound (SMILES): COc1ccc(CCNC(=O)COc2ccc(C)nc2[N+](=O)[O-])cc1
InChIKey: BSFJKJPLASKYRP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.36, ALogP 2.04, HBA 6, HBD 1, PSA 103.59, QED 0.58
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3nnc(-c4ccccc4)o3)C2=O)cc1
InChIKey: IAYPDJVXSSMFKE-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 381.41, ALogP 3.17, HBA 7, HBD 0, PSA 85.53, QED 0.63
Compound (SMILES): CCOc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc([N+](=O)[O-])c1O
InChIKey: JYRRXPCYOSXJHO-XBXARRHUSA-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 335.27, ALogP 0.79, HBA 7, HBD 2, PSA 139.08, QED 0.36
Compound (SMILES): Cc1n[nH]c(NC=C2C(=O)N(C)C(=O)N(C)C2=O)c1-c1ccccc1
InChIKey: QGNHYAGRDGPFIP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 339.36, ALogP 1.73, HBA 5, HBD 2, PSA 98.4, QED 0.66
Compound (SMILES): O=C(CN1C(=O)C2CCCCN2c2ccc(C(=O)N3CCCC3)cc21)NCc1ccccc1
InChIKey: OPYSPLQJKVUORQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 446.55, ALogP 2.94, HBA 4, HBD 1, PSA 72.96, QED 0.77
Compound (SMILES): CN(C)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIKey: ALFGTBHBTSVEPH-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  57550 nM (pChEMBL 4.239999771118164)
Descriptors: MW 466.52, ALogP 2.26, HBA 8, HBD 0, PSA 92.28, QED 0.51
Compound (SMILES): Cc1cccc(NCc2nc3ccccc3n2Cc2ccccc2)c1
InChIKey: SACPAGUQBPULLK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.43, ALogP 5.01, HBA 3, HBD 1, PSA 29.85, QED 0.56
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1OCC)S(C)(=O)=O
InChIKey: ROAIYUVWFLHJQS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.49, ALogP 2.67, HBA 6, HBD 1, PSA 102.01, QED 0.63
Compound (SMILES): C#CCCCO/N=C1/[C@H]2O[C@@H]2[C@@H](O)[C@H]2[C@H]1CCn1c(=O)n([C@@H](CC)c3ccccc3)c(=O)n12
InChIKey: AMTDKCINOSNAPD-RCKKTBPTSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 452.51, ALogP 1.3, HBA 9, HBD 1, PSA 103.28, QED 0.3
Compound (SMILES): Cc1c(NC(=O)c2cccc(NC(=O)Cc3c(F)cccc3Cl)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: AEDXOVDQEKIUCT-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 492.94, ALogP 4.71, HBA 5, HBD 2, PSA 85.13, QED 0.41
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccc(C#N)c3)nc3cnc(OC)nc32)c1
InChIKey: BOCSXTCFKPCWQV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.41, ALogP 2.79, HBA 8, HBD 0, PSA 102.92, QED 0.51
Compound (SMILES): COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1
InChIKey: FWLARKPWDNSLGG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.48, ALogP 3.56, HBA 8, HBD 0, PSA 83.53, QED 0.54
Compound (SMILES): COc1cccc(CCNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)c1
InChIKey: CGVJXRYRBBFFGH-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.56, ALogP 3.93, HBA 5, HBD 1, PSA 60.03, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2ccccc2)cc1
InChIKey: MGNYALGGDNTKOQ-XSFVSMFZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.41, ALogP 3.8, HBA 3, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): CCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1ccccc1C
InChIKey: DILLLDUAWTUTTE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.49, ALogP 1.39, HBA 9, HBD 2, PSA 103.31, QED 0.51
Compound (SMILES): Oc1ccc(-c2cnc(-c3ccc(O)cc3)nc2)cc1
InChIKey: ITUZOIZYIXRGNT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 264.28, ALogP 3.22, HBA 4, HBD 2, PSA 66.24, QED 0.75
Compound (SMILES): CCOc1ccc(C(C)=O)cc1COc1ccc(-n2cnnn2)cc1
InChIKey: LWOVCHZTIMPPOR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.37, ALogP 2.84, HBA 7, HBD 0, PSA 79.13, QED 0.62
Compound (SMILES): CCC1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C(=O)OC)C1
InChIKey: VRACOSVIUYIYCK-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 447.56, ALogP 5.93, HBA 5, HBD 1, PSA 64.63, QED 0.5
Compound (SMILES): Clc1ccc(N2CCN(Cc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1
InChIKey: BTUHKIXVZRUIJW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 398.85, ALogP 3.44, HBA 7, HBD 0, PSA 63.86, QED 0.67
Compound (SMILES): COc1cccc(C(C)N(C)Cc2nc(-c3ccoc3)oc2C)c1
InChIKey: OKXJTZDKUALSNI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.4, ALogP 4.44, HBA 5, HBD 0, PSA 51.64, QED 0.67
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)C)ccc1O
InChIKey: VRFRHVIKUAQRHO-FNORWQNLSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.34, ALogP 1.19, HBA 6, HBD 3, PSA 113.96, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccccc1F)C(=O)O
InChIKey: PCLXFCAGUOWYSZ-NSHDSACASA-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 268.29, ALogP 2.45, HBA 2, HBD 3, PSA 78.43, QED 0.77
Compound (SMILES): O=C(/C(=C/Nc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F)c1ccco1
InChIKey: NNXPYIFFBABCOY-FLIBITNWSA-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 377.24, ALogP 4.61, HBA 4, HBD 1, PSA 59.31, QED 0.27
Compound (SMILES): CCCCNC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1
InChIKey: SCYGXTMZRQQOJM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.45, ALogP 4.29, HBA 6, HBD 1, PSA 73.34, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=Nc2cc(C)cc(C)n2)cc1
InChIKey: ZLVIDDHFZBYFPT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.43, ALogP 3.9, HBA 4, HBD 2, PSA 63.58, QED 0.39
Compound (SMILES): Cc1c(NC(=O)CSc2ncccn2)c(=O)n(-c2ccccc2)n1C
InChIKey: UHNODAGSOMIHMD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 355.42, ALogP 2.01, HBA 7, HBD 1, PSA 81.81, QED 0.56
Compound (SMILES): CCCn1c(SCC(N)=O)nnc1C(C)C
InChIKey: RIBOTIKGZOGSNT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 242.35, ALogP 1.39, HBA 5, HBD 1, PSA 73.8, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Br)cc1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: MNEIDXPHKPHOAG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 481.4, ALogP 3.49, HBA 6, HBD 1, PSA 92.26, QED 0.62
Compound (SMILES): CCOC(=O)N1CCN(CCC(=O)Nc2ccccc2)CC1
InChIKey: RLZVFMYOAZEBFH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.38, ALogP 1.79, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)CCc2cnccn2)C1
InChIKey: VBAIXCKMMGJZFD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.47, ALogP 3.56, HBA 5, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): COc1ccc(Cl)cc1N(CC(=O)NC1CC2CCC1C2)S(=O)(=O)c1ccccc1
InChIKey: GAMCNWBXPVQUKW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 448.97, ALogP 3.85, HBA 4, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): O=C(CCC(=O)c1cccs1)NC(c1ccccc1)c1ccccc1
InChIKey: AQAZFSDZDNVNBF-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 349.45, ALogP 4.62, HBA 3, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1OC
InChIKey: IEZGGIAFSHDYIX-VZUCSPMQSA-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 393.46, ALogP 4.91, HBA 5, HBD 1, PSA 64.63, QED 0.46
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc(-c3cc(Cl)ccc3OC)cs2)cc1
InChIKey: SFYWYLSTAIUVSL-NTEUORMPSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 382.87, ALogP 5.54, HBA 5, HBD 0, PSA 55.14, QED 0.54
Compound (SMILES): CCC(C)(C)NC(=O)C1c2ccccc2Oc2ccccc21
InChIKey: DGCVDIUTLQKERM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.38, ALogP 4.23, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): Cn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C1CC1
InChIKey: GHGCBZLNFZMMEH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.4, ALogP 2.44, HBA 7, HBD 0, PSA 66.24, QED 0.62
Compound (SMILES): Br.Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(NC(=O)c5ccccc5)nc4C)cs3)cc2)no1
InChIKey: DZBNVMVDPMVQQM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 552.66, ALogP 5.67, HBA 10, HBD 3, PSA 139.11, QED 0.22
Compound (SMILES): CCc1ccc(NC(=O)CN2C(=O)CCSc3ccccc32)cc1
InChIKey: YIWKUZPEOOXLKK-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 340.45, ALogP 3.72, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIKey: NZGBGNRUYAWEJU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.46, ALogP 2.04, HBA 6, HBD 2, PSA 108.95, QED 0.62
Compound (SMILES): CCCCOc1ccc(Cl)cc1CSc1nncn1N
InChIKey: JHUHSBNQTHAOMV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.83, ALogP 3.12, HBA 6, HBD 1, PSA 65.96, QED 0.48
Compound (SMILES): O=C1C2CCN(CC2)C1Cc1ccccc1O
InChIKey: OKDLAMMIKZVDRP-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 231.29, ALogP 1.6, HBA 3, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): Cc1ccc(N2C(=O)C(NC(=O)c3ccccc3F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1
InChIKey: GPUXRMOJRVVKPY-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 474.45, ALogP 4.86, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3sc(-c4ccccc4)cc3c2=O)c(OC)c1
InChIKey: DJMPOERCABAULR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 396.49, ALogP 4.79, HBA 6, HBD 1, PSA 56.25, QED 0.5
Compound (SMILES): O=C1C2C3C=CC(CC3)C2C(=O)N1c1nccs1
InChIKey: AMVFGSQRSDNNNF-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 260.32, ALogP 1.84, HBA 4, HBD 0, PSA 50.27, QED 0.57
Compound (SMILES): CN(C)CCNc1ncnc2c1cnn2-c1cccc(Cl)c1
InChIKey: YBRDVTCYCHHQPU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.8, ALogP 2.44, HBA 6, HBD 1, PSA 58.87, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)OCc1c(F)cccc1Cl
InChIKey: ABXYFZXGCUAEKX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.71, ALogP 3.84, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc(C)c3C)CC1)OCCN2C
InChIKey: OUWAPYUQLOCVIU-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 415.56, ALogP 2.95, HBA 5, HBD 0, PSA 53.09, QED 0.77
Compound (SMILES): CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIKey: IUHAZHCBFYWDDG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.81, ALogP 1.57, HBA 7, HBD 1, PSA 73.85, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc3nccc(-c4cc([N+](=O)[O-])ccc4O)n3n2)cc1
InChIKey: WUWAPDLVMSIFFL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.35, ALogP 3.99, HBA 6, HBD 1, PSA 93.56, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCOCC3)n2)cc1
InChIKey: JBQOQFMAQHFESO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.45, ALogP 3.51, HBA 6, HBD 0, PSA 64.55, QED 0.52
Compound (SMILES): CCOc1ccc2nc(NCCNC(=O)c3cc(OC)c(OC)c(OC)c3)c(C#N)cc2c1
InChIKey: PEUYYRDOXVDVPZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 450.5, ALogP 3.37, HBA 8, HBD 2, PSA 114.73, QED 0.45
Compound (SMILES): COC1[C@@H](OC)C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H]1C)C2=O
InChIKey: MCAHMSDENAOJFZ-PWCVHQQRSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 574.67, ALogP 2.71, HBA 9, HBD 2, PSA 152.48, QED 0.37
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnn(-c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])c2)c1
InChIKey: XBQABDFUGMHWGM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 472.48, ALogP 2.05, HBA 9, HBD 1, PSA 144.87, QED 0.33
Compound (SMILES): CCCCC(NC(C)=O)c1nc2ccccc2n1CCCC
InChIKey: QIPPZIORWVMEBJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.43, ALogP 4.2, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc(C)on3)CC2)cc1
InChIKey: KAXNXZQKVKXPMY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.35, ALogP 1.95, HBA 5, HBD 0, PSA 58.81, QED 0.87
Compound (SMILES): CCOc1ccc(NC2=CC(=O)CC(c3ccco3)C2)cc1
InChIKey: OIUZPGQBYTWZHJ-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 297.35, ALogP 4.12, HBA 4, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)N1CCCCC1
InChIKey: XQJFXISZTFUGBQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 255.32, ALogP 3.25, HBA 2, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2c(Br)cnn2C)c1
InChIKey: HGWOXWBDNJJLJM-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 323.19, ALogP 3.44, HBA 3, HBD 2, PSA 58.95, QED 0.89
Compound (SMILES): O=C1CCN(CCc2ccccc2)CCN1[C@H](CSc1ccc(Br)cc1)Cc1ccccc1
InChIKey: LIPXDRRTIGUPAP-SANMLTNESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 523.54, ALogP 5.93, HBA 3, HBD 0, PSA 23.55, QED 0.33
Compound (SMILES): Cc1cc2nc(-c3ccc(SCc4ccccc4C#N)nc3)[nH]c2cc1C
InChIKey: GJBUWOBBKMDOGW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.48, ALogP 5.41, HBA 4, HBD 1, PSA 65.36, QED 0.49
Compound (SMILES): Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1cccs1
InChIKey: RRLAWLBBYGIQQY-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 452.54, ALogP 2.61, HBA 8, HBD 1, PSA 87.38, QED 0.58
Compound (SMILES): Cc1cc(C)cc(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)c1
InChIKey: MDAVNKFIWMUGEM-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 381.57, ALogP 5.49, HBA 3, HBD 1, PSA 28.16, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: GLLXDUDRFKHOTG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.51, ALogP 2.53, HBA 7, HBD 2, PSA 133.93, QED 0.64
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1N1CCOCC1
InChIKey: ACLJMBVYCCDWSD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.85, ALogP 4.28, HBA 6, HBD 0, PSA 71.52, QED 0.64
Compound (SMILES): CNCCc1ccc(OC)c(OC)c1
InChIKey: HNJWKRMESUMDQE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 195.26, ALogP 1.47, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): O=C(Cn1c2c(c(-c3ccccc3Cl)cc1=O)CCC2)N1CCC2(CC1)OCCO2
InChIKey: ACECVLFYPXUCDT-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.92, ALogP 3.02, HBA 5, HBD 0, PSA 60.77, QED 0.75
Compound (SMILES): COc1ccc2oc(C)c(NC(C)=O)c2c1
InChIKey: JNFVBJBOSXOCGQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 219.24, ALogP 2.71, HBA 3, HBD 1, PSA 51.47, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1
InChIKey: XWXBLXBSUUEEQH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.56, ALogP 2.11, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1
InChIKey: AUIUIASGISLNMX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.44, ALogP 2.18, HBA 5, HBD 0, PSA 62.99, QED 0.8
Compound (SMILES): CN1CCC(N(C)C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1.Cl
InChIKey: FDGKMVFUFQGDDC-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 381.5, ALogP 0.87, HBA 5, HBD 0, PSA 70.16, QED 0.77
Compound (SMILES): COCCn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1
InChIKey: BJMRXDXVWVFHOO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 461.57, ALogP 2.48, HBA 8, HBD 1, PSA 106.42, QED 0.46
Compound (SMILES): CC(C)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: RTWWELUTBHUUEK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.42, ALogP 2.59, HBA 4, HBD 1, PSA 83.55, QED 0.91
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3cc(C)on3)no2)cc1
InChIKey: VNURCKZDOIMSLV-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 283.29, ALogP 3.2, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): OCc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIKey: HNKJTMMTUUZHMP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.32, ALogP 3.78, HBA 4, HBD 1, PSA 51.19, QED 0.62
Compound (SMILES): CCCCC(C(=O)NCCC(C)C)N(CCCN1CCOCC1)C(=O)c1snc(C(N)=O)c1N
InChIKey: VYWIJJRXOCKWJB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.68, ALogP 1.71, HBA 8, HBD 3, PSA 143.88, QED 0.36
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1nc[nH]n1
InChIKey: YRIHWUQZZWZWSD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.72, ALogP 1.27, HBA 5, HBD 2, PSA 96.97, QED 0.88
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NC1CCCC1
InChIKey: GJEDAFSOMHVUDM-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 347.33, ALogP 1.54, HBA 8, HBD 1, PSA 118.39, QED 0.39
Compound (SMILES): CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21
InChIKey: DHKXSCNKOCBNPU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 471.58, ALogP 3.21, HBA 6, HBD 1, PSA 101.62, QED 0.59
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(-c2nnn(CC(=O)N3CCOCC3)n2)cc1
InChIKey: WWOUPXXLUZPGJM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.45, ALogP 1.46, HBA 8, HBD 1, PSA 111.47, QED 0.64
Compound (SMILES): Cc1cc(C(=O)Nc2nnc(C(F)(F)F)s2)no1
InChIKey: DJUUHURIIACUIC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.22, ALogP 2.11, HBA 6, HBD 1, PSA 80.91, QED 0.91
Compound (SMILES): CC1CN(c2oc(-c3cccs3)nc2C#N)CC(C)O1
InChIKey: DEUUDJDJZKLUJV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.36, ALogP 2.89, HBA 6, HBD 0, PSA 62.29, QED 0.85
Compound (SMILES): CC(Sc1nnnn1C)C(=O)Nc1ccccc1
InChIKey: BHEZLZYDSQBSOG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 263.33, ALogP 1.33, HBA 6, HBD 1, PSA 72.7, QED 0.84
Compound (SMILES): CCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl
InChIKey: OHRNAPHFPLXKBW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.89, ALogP 3.02, HBA 6, HBD 1, PSA 72.68, QED 0.69