lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(NC(=O)NCCC2=CCCCC2)c1
InChIKey: BRGBTVDCZXMMDN-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 274.36, ALogP 3.71, HBA 2, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1Br
InChIKey: AADCSMJZVWEHJE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.33, ALogP 3.06, HBA 6, HBD 1, PSA 82.33, QED 0.65
Compound (SMILES): COc1cccc(-n2ccn(CC(=O)c3ccc(F)cc3)c(=O)c2=O)c1
InChIKey: YMDIPYFNXUFXNY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 354.34, ALogP 2.03, HBA 6, HBD 0, PSA 70.3, QED 0.52
Compound (SMILES): C=CCNS(=O)(=O)c1cccc2cc(C(=O)O)c(O)cc12
InChIKey: MMAUKFZTQYVEGH-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 307.33, ALogP 1.71, HBA 4, HBD 3, PSA 103.7, QED 0.73
Compound (SMILES): Cc1c(C(=O)NCc2ccc(F)cc2)sc2nc(-c3ccc(F)cc3)cn12
InChIKey: DHNPBGDEDYZXMQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.42, ALogP 4.58, HBA 4, HBD 1, PSA 46.4, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: ONHSGWNKFCGCRQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.49, ALogP 2.18, HBA 7, HBD 0, PSA 65.06, QED 0.49
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccncc2)c1C
InChIKey: RLESCOYRLMWUTC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 256.31, ALogP 2.72, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): CCOc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1
InChIKey: WOGLDUQNMIXJCG-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 281.31, ALogP 2.81, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CCNCc2cc(Cl)ccc2OCc2ccccc2)cc1
InChIKey: DDZHRGKWJVRLDB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.96, ALogP 3.9, HBA 4, HBD 2, PSA 81.42, QED 0.5
Compound (SMILES): O=C(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(Cl)c1
InChIKey: AAWBXGNTXHZXDQ-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 392.86, ALogP 3.34, HBA 5, HBD 0, PSA 76.04, QED 0.59
Compound (SMILES): O=C(NC1CCCCCCC1)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1
InChIKey: KZZFMLSTOOYMMN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.5, ALogP 2.04, HBA 4, HBD 2, PSA 95.16, QED 0.85
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SC)=C(C#N)C1c1cccs1
InChIKey: COYYGSONNSZEKI-DTQAZKPQSA-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 332.45, ALogP 4.38, HBA 6, HBD 1, PSA 65.61, QED 0.64
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)CC1
InChIKey: GCFHNJBIPJSOKX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.52, ALogP 3.64, HBA 5, HBD 0, PSA 64.43, QED 0.72
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(C(=O)O)cc1
InChIKey: VKRWBFSGXQMQKC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.4, ALogP 3.93, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccn2)cc1
InChIKey: XQZKUJWYZBTCEI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.36, ALogP 1.58, HBA 4, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCCCC3)cc2)CC1
InChIKey: WSGHZQPMPOSBBZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.5, ALogP 2.14, HBA 4, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): CCC[C@@H](CN[C@@H](CNC)[C@H](C)CC)NCC1CCC(C(C)(C)C)CC1
InChIKey: HRJAFSMLTYZGNF-XGQIVCTBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.67, ALogP 4.82, HBA 3, HBD 3, PSA 36.09, QED 0.46
Compound (SMILES): COc1ccc(-n2c(=O)cc(N3CCN(c4ccccc4F)CC3)[nH]c2=O)cc1
InChIKey: FNYMNXASKBFNNN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.42, ALogP 2, HBA 6, HBD 1, PSA 70.57, QED 0.73
Compound (SMILES): Cc1ccc(-c2n[nH]c(Nc3ccccc3)n2)cc1
InChIKey: INDCVHFFYIEZRU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 250.31, ALogP 3.52, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): CCOc1cc(C)c(C)cc1S(=O)(=O)Nc1cccnc1
InChIKey: SPVKXHSDLKNFAH-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.39, ALogP 2.9, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nc3ccccc3[nH]2)c1
InChIKey: WDHXEJIEYCEJBR-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 432.57, ALogP 3.63, HBA 5, HBD 2, PSA 95.16, QED 0.53
Compound (SMILES): Cc1ccc2cc(CN(C(=O)c3ccncc3)C(C)C)c(O)nc2c1
InChIKey: QYJVCMLMINQANH-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 335.41, ALogP 3.69, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): O=C(COC(=O)CCc1nc2ccccc2s1)NC(=O)NCc1ccco1
InChIKey: ZTFAGXGRTXZRDS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.42, ALogP 2.39, HBA 7, HBD 2, PSA 110.53, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIKey: IYTWZSFKQPCFFO-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 420.88, ALogP 2.92, HBA 6, HBD 1, PSA 105.4, QED 0.7
Compound (SMILES): CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1cc(OC)ccc1OC
InChIKey: ADIFTLAHWYYGFO-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 452.55, ALogP 4.01, HBA 6, HBD 1, PSA 79.31, QED 0.52
Compound (SMILES): CCCC(=O)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: YEWUDOGDXXWZJV-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 304.35, ALogP 1.48, HBA 4, HBD 1, PSA 67.87, QED 0.91
Compound (SMILES): Oc1nc2cc3c(cc2cc1C(c1nnnn1CC1CCCO1)N1CCCCCC1)OCCO3
InChIKey: XXLFWQIECRDDGJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 466.54, ALogP 2.84, HBA 10, HBD 1, PSA 107.65, QED 0.61
Compound (SMILES): COc1ccc(CNc2nc(SCc3ccccc3Cl)nc3ccccc23)cc1
InChIKey: MXGAKYQLYSUERI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.95, ALogP 6.2, HBA 5, HBD 1, PSA 47.04, QED 0.28
Compound (SMILES): CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCCc2ccco2)CC1
InChIKey: FWTKAUCLSZBZRI-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 469.61, ALogP 3.95, HBA 5, HBD 1, PSA 91.98, QED 0.69
Compound (SMILES): COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(C(=O)NCC2CCCO2)c2ccco2)c1
InChIKey: WYEGINAKLHNBAR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 567.62, ALogP 2.5, HBA 8, HBD 1, PSA 135.46, QED 0.39
Compound (SMILES): Cl.OC(COCc1ccccc1)CN1CCN(c2ccccc2F)CC1
InChIKey: QWVLPCXMGKPOJM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.43, ALogP 2.53, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): O=C(/C=C/c1c(F)cccc1Cl)c1ccc(F)cc1
InChIKey: IVBDQOVDKGCUHI-CMDGGOBGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.69, ALogP 4.51, HBA 1, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NC1CCCCC1
InChIKey: CRARSBVOULKKGD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.36, ALogP 1.93, HBA 8, HBD 1, PSA 118.39, QED 0.38
Compound (SMILES): COc1ccc(Nc2c(-c3cc(Br)ccc3O)nc3ncccn23)cc1OC
InChIKey: ODEGSKVLIIZEAP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.29, ALogP 4.63, HBA 7, HBD 2, PSA 80.91, QED 0.47
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIKey: CEVAQOMZPLUNEK-SFHVURJKSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.48, ALogP 2.88, HBA 6, HBD 0, PSA 62.47, QED 0.84
Compound (SMILES): CN1CCc2nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)c(C#N)c(-c3cccs3)c2C1
InChIKey: BHZFGTAPTFJDMP-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 504.56, ALogP 5.3, HBA 7, HBD 1, PSA 78.25, QED 0.46
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1ccc(Cl)cc1
InChIKey: VYTNBPLMTVGIQZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.83, ALogP 4.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
InChIKey: GGAUUQHSCNMCAU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 234.16, ALogP -0.66, HBA 4, HBD 4, PSA 149.2, QED 0.45
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/Nc2ccccc2)SC1=S
InChIKey: DVVLESVKJXGQMK-TWGQIWQCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.36, ALogP 1.88, HBA 5, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): CC(C)c1nccn1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: QGXPUKRSXGXOOP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.77, ALogP 2.81, HBA 6, HBD 0, PSA 95.1, QED 0.63
Compound (SMILES): Fc1ccc(CN=C(S)Nc2ccc(OC(F)F)cc2)cc1
InChIKey: PJQJDLUIIPVZRU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.34, ALogP 4.33, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): O=C(c1ccco1)N1CCCC(c2nc(O)c3nnn(Cc4ccc(Cl)cc4Cl)c3n2)C1
InChIKey: UTWOQHKUCJPIPE-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 473.32, ALogP 3.89, HBA 8, HBD 1, PSA 110.17, QED 0.48
Compound (SMILES): O=C(Sc1ccc(Cl)cc1)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1
InChIKey: LAXHLTNADHKPJU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.84, ALogP 5.5, HBA 4, HBD 0, PSA 39.07, QED 0.52
Compound (SMILES): CCOc1ccc(NC2=NC(=O)S/C2=C\c2ccc(Cl)cc2)cc1
InChIKey: MNPKTUXPJGXWHZ-WJDWOHSUSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 358.85, ALogP 5.46, HBA 4, HBD 1, PSA 50.69, QED 0.79
Compound (SMILES): O=C(CN1CCC(NC(=O)Nc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: ASBSPZKPRNOITC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.44, ALogP 2.82, HBA 5, HBD 3, PSA 116.61, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Nc2ccccc2)CC1
InChIKey: HTIWISWAPVQGMI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.38, ALogP 3.5, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c1
InChIKey: LTBSDBXNCKPVAX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 394.47, ALogP 4.24, HBA 4, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccccc1CNCCc1ccc(F)cc1
InChIKey: ACKMIUUIECOWJX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 274.3, ALogP 3.07, HBA 3, HBD 1, PSA 55.17, QED 0.5
Compound (SMILES): CCOc1ccc(C(=O)OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1
InChIKey: ASSIDIFQMBAFPP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.5, ALogP 3.95, HBA 8, HBD 0, PSA 82.79, QED 0.57
Compound (SMILES): Cc1csc(CN(C)C(=O)c2cn(Cc3cccc4ccccc34)nn2)n1
InChIKey: VQDBSEQOBIEJBH-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 377.47, ALogP 3.52, HBA 6, HBD 0, PSA 63.91, QED 0.53
Compound (SMILES): O=C(c1ccco1)N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1
InChIKey: GSBUXFFRWLWPAU-IBGZPJMESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 2.8, HBA 4, HBD 0, PSA 49.58, QED 0.87
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1F
InChIKey: JVCAXPTUXSMQRU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 2.34, HBA 4, HBD 1, PSA 64.63, QED 0.94
Compound (SMILES): CCN(C(=O)CSc1nc(-c2ccccc2)no1)c1cccc(C)c1
InChIKey: GNMRUHAUMLUSIG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.45, ALogP 4.19, HBA 5, HBD 0, PSA 59.23, QED 0.62
Compound (SMILES): C/C(=C\c1ccccc1)CN1CCN(c2cccc(Cl)c2)CC1
InChIKey: HYTXLDGELUKQOT-SAPNQHFASA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.87, ALogP 4.57, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)COc1ccc(F)cc1
InChIKey: JJGFZJWPTMPRCJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.34, ALogP 3.77, HBA 5, HBD 1, PSA 77.77, QED 0.68
Compound (SMILES): O=C(NCCc1ccccn1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: VFIWFHDJZDSTKX-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.51, ALogP 2.62, HBA 4, HBD 1, PSA 79.37, QED 0.83
Compound (SMILES): CC(=O)c1ccc(OCCCCCCCOc2ccc(C(C)=O)cc2)cc1
InChIKey: IQTUZJFQNYEZKG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.47, ALogP 5.5, HBA 4, HBD 0, PSA 52.6, QED 0.37
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c(N3CCN(CC)CC3)o2)cc1
InChIKey: BLLUIYGRSUOGLF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.4, ALogP 2.75, HBA 6, HBD 0, PSA 65.53, QED 0.84
Compound (SMILES): CC(C)c1ccc2occ(CC(=O)Nc3cccc(C(F)(F)F)c3)c2c1
InChIKey: CDTWLLTURYCYJU-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 361.36, ALogP 5.76, HBA 2, HBD 1, PSA 42.24, QED 0.64
Compound (SMILES): CCN(CC)c1ccc(SS(=O)(=O)[O-])cc1.[Na+]
InChIKey: XIZVVYFFLKLAFO-UHFFFAOYSA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.37, ALogP 2.43, HBA 4, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): O=C(CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc2c(c1)OCO2
InChIKey: WGLBMZYLUCMJDA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 401.42, ALogP 3.42, HBA 5, HBD 1, PSA 76.07, QED 0.66
Compound (SMILES): CCc1cc(=O)oc2c3c(cc(OCC(=O)NCc4ccccn4)c12)OC(C)(C)CC3
InChIKey: PMHHCNSTMYETPP-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 422.48, ALogP 3.55, HBA 6, HBD 1, PSA 90.66, QED 0.61
Compound (SMILES): Cc1cccc(CSc2cn(CC(=O)N3CCCC3)c3ccccc23)c1
InChIKey: XFGRTRLFZQUVOO-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 364.51, ALogP 4.86, HBA 3, HBD 0, PSA 25.24, QED 0.6
Compound (SMILES): CCCOc1ccc(CNC(=O)CCCN2C(=O)CSc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: JDNGEUZWNQBNDZ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 478.62, ALogP 4.5, HBA 6, HBD 1, PSA 76.46, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: DTUBOEDCMYLRHB-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 369.42, ALogP 3.37, HBA 5, HBD 1, PSA 81.7, QED 0.76
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1nc2c(s1)CCCCCC2
InChIKey: KQZZGUSOUSXCCD-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 380.31, ALogP 5.21, HBA 3, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): O=C1CCC(C(=O)N2CCC(CO)(Cc3ccc(Cl)cc3)CC2)=NN1
InChIKey: ARDAJBPAFNRCTM-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 363.85, ALogP 1.75, HBA 4, HBD 2, PSA 82, QED 0.85
Compound (SMILES): COc1ccc(OC)c(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1
InChIKey: KEMAPWJIWRLBEJ-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 416.5, ALogP 2.91, HBA 7, HBD 1, PSA 79.31, QED 0.67
Compound (SMILES): c1ccc(-n2c(Sc3cnccn3)nnc2-c2cccs2)cc1
InChIKey: PBBHPRBTMFCMFR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.43, ALogP 3.94, HBA 7, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): COC(=O)c1sc2ncccc2c1OCc1ccccc1Cl
InChIKey: NKGSCPADZMBOQV-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 333.8, ALogP 4.32, HBA 5, HBD 0, PSA 48.42, QED 0.67
Compound (SMILES): O=S(=O)(NCC1CCCO1)c1cc(Cl)ccc1Cl
InChIKey: PAPBCWYWTKOHFI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.2, ALogP 2.45, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): Cc1cc(Nc2cccc(C(F)(F)F)c2)ncn1
InChIKey: ZEEHRTXTZAYKAK-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 = 10 nM (pChEMBL 8)
Descriptors: MW 253.23, ALogP 3.55, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C2COc3ccccc3O2)cc1
InChIKey: HWQKURMHCFAMKL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.41, ALogP 0.83, HBA 5, HBD 2, PSA 107.72, QED 0.82
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc4ccccc4c3)nn2)cc1
InChIKey: RHYJIHDKMOKHRD-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 315.38, ALogP 4.16, HBA 4, HBD 0, PSA 39.94, QED 0.57
Compound (SMILES): COC(=O)c1cc2sc(Cl)cc2n1CC(=O)NCCC(C)C
InChIKey: NAIHIVNDCNCAPJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.85, ALogP 3.31, HBA 5, HBD 1, PSA 60.33, QED 0.82
Compound (SMILES): CN1CCc2c(sc3nc(SCC(=O)NCc4ccco4)n(-c4ccccc4)c(=O)c23)C1
InChIKey: XQFFPHDADVLPPY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.59, ALogP 3.44, HBA 8, HBD 1, PSA 80.37, QED 0.35
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1
InChIKey: QPEXOQZADGXODY-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 328.48, ALogP 2.05, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cn1
InChIKey: GADDVMQUQBTNDA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.38, ALogP 3.94, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): NC(=O)C1CCN(C(=O)CCCCCn2c(=O)[nH]c3ccsc3c2=O)CC1
InChIKey: ZBWDSLCXTPEAMC-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 392.48, ALogP 1.04, HBA 6, HBD 2, PSA 118.26, QED 0.68
Compound (SMILES): O=C(NCCCNC(=O)c1cnccn1)c1ccc(Cl)cc1
InChIKey: BWLMEVMMZQXGIN-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 318.76, ALogP 1.68, HBA 4, HBD 2, PSA 83.98, QED 0.79
Compound (SMILES): COc1ccc(C(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)cc1
InChIKey: JMCFTULWHRIHIR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.43, ALogP 2.23, HBA 6, HBD 1, PSA 69.26, QED 0.82
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCCc4ccccc43)ccc2F)c1
InChIKey: MATQHWZQUACECA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 438.52, ALogP 4.84, HBA 3, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): O=C(NC1CCCCC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
InChIKey: SJTKQRCSEIGSEY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 509.03, ALogP 5.4, HBA 4, HBD 1, PSA 83.55, QED 0.51
Compound (SMILES): CCCCc1ccc(NC(S)=NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VSULVQPQJGRKBA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.56, ALogP 3.62, HBA 3, HBD 3, PSA 84.55, QED 0.36
Compound (SMILES): O=C(O)C(=O)O.S=C(NCC1CCCO1)N1CCN(Cc2ccccc2)CC1
InChIKey: MWDDMLIOWKNNLU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.47, ALogP 1.86, HBA 3, HBD 1, PSA 27.74, QED 0.86
Compound (SMILES): Oc1c(C2=CC(C(F)(F)F)=NCCN2)ccc2ccccc12
InChIKey: FJHBYTBPJRKNHU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.29, ALogP 3.49, HBA 3, HBD 2, PSA 44.62, QED 0.85
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1cccc2ccccc12)C(C)C)C(C)C.O=CO
InChIKey: HKUWKGBVHJXFFR-GQRDWQEESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 426.56, ALogP 2.67, HBA 4, HBD 4, PSA 99.33, QED 0.5
Compound (SMILES): CCOc1ccc(CNC(=O)CCC(=O)n2ncc3ccc(Cl)cc32)cc1
InChIKey: VTUPSLLGDHBALB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.85, ALogP 3.83, HBA 5, HBD 1, PSA 73.22, QED 0.67
Compound (SMILES): CC(=O)Nc1nnc(CCS(=O)(=O)c2ccc(C)c(C)c2)s1
InChIKey: VKXIHQFNUNGAJM-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 339.44, ALogP 2.13, HBA 6, HBD 1, PSA 89.02, QED 0.9
Compound (SMILES): Cc1nnc(SCC(C)C)nc1O
InChIKey: YVDQRMMHUKVRTP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 199.28, ALogP 1.63, HBA 5, HBD 1, PSA 58.9, QED 0.75
Compound (SMILES): CCCC1=Nc2cc(C(=O)NC3CCC(C)CC3)ccc2Sc2ccccc21
InChIKey: BADHOFIEYOBYIV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.57, ALogP 6.38, HBA 3, HBD 1, PSA 41.46, QED 0.66