lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1CN1CCCN(CC(=O)Nc2ccc3c(c2)OCCO3)S1(=O)=O
InChIKey: FHKKQJRPTJTGAR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 431.51, ALogP 2.16, HBA 5, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(Cl)c4C)CC3)cc2CC1C
InChIKey: KRVXTQAVZOKWGO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 490.03, ALogP 3.99, HBA 4, HBD 1, PSA 86.79, QED 0.7
Compound (SMILES): Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(CCCN3CCCCC3C)c2n1
InChIKey: ANNKCZWRLGFVOS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.62, ALogP 5.68, HBA 6, HBD 1, PSA 58.87, QED 0.37
Compound (SMILES): CCOc1ccc(CCNC(=O)COC(=O)CNC(=O)c2ccc(Br)o2)cc1OCC
InChIKey: TWFKALHPDADZLK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 497.34, ALogP 2.47, HBA 7, HBD 2, PSA 116.1, QED 0.43
Compound (SMILES): Cc1ccc(-c2nnc(NC(=O)c3ccc([N+](=O)[O-])o3)o2)c(C)c1
InChIKey: UHLQIIJPKYSNRL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.28, ALogP 3.11, HBA 7, HBD 1, PSA 124.3, QED 0.58
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12
InChIKey: ALOAYSHMQYRSKS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.49, ALogP 4.66, HBA 4, HBD 0, PSA 51.54, QED 0.46
Compound (SMILES): CCCCCNc1ncnc2c3ccccc3n(C)c12
InChIKey: UWDDJLUUYKSLHV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.36, ALogP 3.72, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccc(C#N)cc2)C3)cc1
InChIKey: PXJWXXINGUJNAZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.47, ALogP 3.31, HBA 4, HBD 0, PSA 56.57, QED 0.82
Compound (SMILES): CCc1cccc(C)c1NC(=O)c1ccc2nc(N3CCOCC3)sc2c1
InChIKey: RXOMUJKLXVSSJQ-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 381.5, ALogP 4.26, HBA 5, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): Fc1ccccc1OCc1nc(-c2ccc(-n3cccc3)cc2)no1
InChIKey: SFUWBWIEUIDZSW-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 335.34, ALogP 4.25, HBA 5, HBD 0, PSA 53.08, QED 0.55
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2Sc2cc(F)c(Cl)cc21.Cl
InChIKey: DNKKINOWTZGUOA-RRAJOLSVSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 15150 nM (pChEMBL 4.820000171661377)
Descriptors: MW 333.86, ALogP 5.33, HBA 2, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1CCC(C(=O)Nc2cccc(F)c2)CC1
InChIKey: KSTYQYHYKPQMBX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.56, ALogP 4.27, HBA 4, HBD 1, PSA 78.84, QED 0.75
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(CN3C(=O)C(C)=C(c4ccc(C)cc4)S3(=O)=O)cc2)cc1
InChIKey: POYFULNDCFSLHO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 490.58, ALogP 4.04, HBA 5, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): COc1cccc(CN2c3ccccc3-c3nc(SCC(=O)Nc4cccc(C)c4)ncc3S2(=O)=O)c1
InChIKey: JAZKPURBEBOHJW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 532.65, ALogP 4.9, HBA 7, HBD 1, PSA 101.49, QED 0.27
Compound (SMILES): Cc1ccc(OCCSc2nc3ccc(NC(=O)c4ccco4)cc3s2)cc1
InChIKey: ACWREBPQADGTKE-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 410.52, ALogP 5.62, HBA 6, HBD 1, PSA 64.36, QED 0.32
Compound (SMILES): CC(C)CN(CCCNC(=O)CN1N=C(c2ccccc2)CCC1=O)CC(C)C
InChIKey: RGTKBZBFZSVKLZ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 400.57, ALogP 3.13, HBA 4, HBD 1, PSA 65.01, QED 0.58
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCN(C)CC4)nc32)c1
InChIKey: OEVULQJWXGHHCA-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 448.55, ALogP 2.72, HBA 9, HBD 0, PSA 76.38, QED 0.46
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@H]1c1ccccc1
InChIKey: RKMHHHQISOYKIS-MHZLTWQESA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 3927.82 nM (pChEMBL 5.409999847412109)
Descriptors: MW 515.61, ALogP 4.86, HBA 8, HBD 1, PSA 81.62, QED 0.41
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)sc1C(=O)O)c1cccc(F)c1
InChIKey: ISXDEBHXVDTKLY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.36, ALogP 4.5, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CCSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(Br)cc1
InChIKey: IVGITQGMQSFNBI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.37, ALogP 5.11, HBA 6, HBD 0, PSA 60.17, QED 0.53
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1
InChIKey: RKPQYDMHHLLSIZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 390.47, ALogP 3.66, HBA 5, HBD 2, PSA 98.64, QED 0.51
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1O)Nc1nnc(-c2ccccc2)o1
InChIKey: OZVRCRTZPODNLK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.31, ALogP 1.94, HBA 8, HBD 3, PSA 134.78, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1Cl
InChIKey: UNLKUONVUHHQMJ-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 429.33, ALogP 6.53, HBA 4, HBD 1, PSA 51.22, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2cccc(Cl)c2)on1
InChIKey: GFLPVVHGEGPCNV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 342.74, ALogP 3.98, HBA 5, HBD 1, PSA 73.59, QED 0.78
Compound (SMILES): CC(Oc1ccc(Br)cc1)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: ORRPJGGMCHXPQB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 476.37, ALogP 3.15, HBA 5, HBD 1, PSA 71.11, QED 0.67
Compound (SMILES): CC(C)NC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccccc3)c2=O)CC1
InChIKey: ULWJXAJFYXTVAL-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 496.63, ALogP 2.87, HBA 7, HBD 2, PSA 102.2, QED 0.5
Compound (SMILES): CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(N)CC(=O)N21.Cl
InChIKey: IUHVFJUGDWKTIT-YDALLXLXSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.35, ALogP 0.87, HBA 3, HBD 2, PSA 82.43, QED 0.56
Compound (SMILES): COc1ccc(N(C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RDPQROXJNGHCFZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 415.9, ALogP 4.69, HBA 4, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)NC2CCCC2)cc1
InChIKey: BKYHYKJLQVJNJU-LBPRGKRZSA-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 411.48, ALogP 0.91, HBA 6, HBD 3, PSA 130.67, QED 0.55
Compound (SMILES): O=C(c1cc(-c2ccc(O)cc2)on1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OFFAYDIHAZBGNH-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 367.38, ALogP 3.15, HBA 5, HBD 1, PSA 69.81, QED 0.77
Compound (SMILES): COc1ccc(-c2cn3nc(N4CCC(C(=O)Nc5cccc(Cl)c5)CC4)sc3n2)cc1
InChIKey: PIPXVOQRNMCDFH-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 467.98, ALogP 4.97, HBA 7, HBD 1, PSA 71.76, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCn3ccnc3)c2)cc1F
InChIKey: HYPMAOBEOCTAOW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.48, ALogP 2.95, HBA 5, HBD 2, PSA 93.09, QED 0.55
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: UMWJNQQMJJGINS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 311.39, ALogP 5.35, HBA 3, HBD 1, PSA 37.81, QED 0.55
Compound (SMILES): COc1cccc(NC(=O)CN2C(=O)C3(SCC(=O)N3c3cc(C)cc(C)c3)c3ccccc32)c1
InChIKey: NPGZXADREBYMDD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 487.58, ALogP 4.23, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): CCCc1cc(N2CCN(c3cccc(C)c3C)CC2)n2cnnc2n1
InChIKey: UFHQFHGPVUXNHG-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 350.47, ALogP 3.02, HBA 6, HBD 0, PSA 49.56, QED 0.72
Compound (SMILES): COc1ccc(-c2nn(CC(=O)NCc3ccccc3)c3c2cnc2ccc(F)cc23)cc1
InChIKey: QKPLBNOHUOMRNU-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 440.48, ALogP 4.72, HBA 5, HBD 1, PSA 69.04, QED 0.42
Compound (SMILES): COc1ccc(-c2nc(Cn3c(=O)cc(C)c4c(C)nn(-c5ccccc5)c43)c(C)o2)c(OC)c1
InChIKey: JPLRWSSWUCYCDO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.53, ALogP 4.83, HBA 8, HBD 0, PSA 84.31, QED 0.35
Compound (SMILES): Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1
InChIKey: HPUWOHDBVFZMDF-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54699 nM (pChEMBL 4.26200008392334)
Descriptors: MW 358.38, ALogP 1.57, HBA 8, HBD 2, PSA 123.98, QED 0.52
Compound (SMILES): N#CCCn1c(=O)cnc2cnc(OCc3ccccc3)nc21
InChIKey: QQXVHCAFUJPSBJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.31, ALogP 1.68, HBA 7, HBD 0, PSA 93.69, QED 0.71
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C(=O)NCCC(C)C)cc2)SCCO1
InChIKey: UXIFUDGUISSYMO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.47, ALogP 3.4, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CSc3nnnn3C)C(c3ccco3)C2)cc1
InChIKey: FETKDWDQMIOLJT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 382.45, ALogP 2.58, HBA 8, HBD 0, PSA 89.41, QED 0.63
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21
InChIKey: INONHADJQVPLII-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 480.01, ALogP 3.51, HBA 5, HBD 1, PSA 86.79, QED 0.71
Compound (SMILES): CCc1ccc(OCC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: JLAVFMBYWVONDR-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 362.81, ALogP 3.25, HBA 5, HBD 1, PSA 77.52, QED 0.76
Compound (SMILES): CCCCCCCN1C(Nc2ccccc2)=NC[C@@H]1Cc1ccccc1
InChIKey: AYWMOOPWNCZFLH-QFIPXVFZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.52, ALogP 5.35, HBA 3, HBD 1, PSA 27.63, QED 0.62
Compound (SMILES): COCCNC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1
InChIKey: PBNKPGBMKQXXDJ-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 429.5, ALogP 0.96, HBA 6, HBD 2, PSA 86.8, QED 0.48
Compound (SMILES): CC1C(=O)Nc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2NC1=O
InChIKey: JPTSMERQBNPGEU-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.85, ALogP 2.35, HBA 4, HBD 3, PSA 104.37, QED 0.69
Compound (SMILES): Cc1c(NC(=O)C(C)OC(=O)CCc2c[nH]c3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIKey: YPNRECNGZAOMCD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 446.51, ALogP 3.47, HBA 6, HBD 2, PSA 98.12, QED 0.42
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIKey: DARWTXHQOOFYSC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 503.49, ALogP 5.85, HBA 4, HBD 0, PSA 49.58, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1c(C(=O)Nc2cccc(C)c2C)sc2nc(C)cc(=O)n12
InChIKey: MRJPKBSOIJFBHA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 496.98, ALogP 4.85, HBA 7, HBD 2, PSA 101.8, QED 0.41
Compound (SMILES): CCN(CCCNC(=O)CSc1cc(=O)n(C)c2ccccc12)c1ccccc1
InChIKey: SQKLIAYPDQQIPC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.56, ALogP 3.66, HBA 5, HBD 1, PSA 54.34, QED 0.43
Compound (SMILES): CC1C(=O)Nc2ccc(S(=O)(=O)NCc3ccc(N(C)C)cc3)cc2NC1=O
InChIKey: HFLMLGPJLXRILO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.48, ALogP 1.76, HBA 5, HBD 3, PSA 107.61, QED 0.66
Compound (SMILES): NCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIKey: BKRIEFUMDWSFKX-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 273.38, ALogP 4.87, HBA 1, HBD 1, PSA 26.02, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)c2ccccc2Cc2ccccc2)cc1
InChIKey: ZRKLQDVBORGKAI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 372.47, ALogP 4.3, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): NC(=O)c1ccnc2c(O)cccc12
InChIKey: CJMSWMJQHRURCL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 188.19, ALogP 1.04, HBA 3, HBD 2, PSA 76.21, QED 0.7
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: VXCADBXUOZOOIY-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified Non-mutant Glucocerebrosidase. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 450.59, ALogP 4.01, HBA 6, HBD 0, PSA 66.4, QED 0.46
Compound (SMILES): CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCC4(CC3)OCCO4)c2)cc1
InChIKey: ZHPQQCJGCLEGMJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.52, ALogP 3.17, HBA 5, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: SRTZDEADEULRLM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 2906.3 nM (pChEMBL 5.539999961853027)
Descriptors: MW 498.53, ALogP 4.83, HBA 5, HBD 0, PSA 66.4, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(C(CNC(=O)C(=O)NCc2cccnc2)c2cccnc2)CC1
InChIKey: XHJYZHHXYAJEMW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.57, ALogP 1.78, HBA 7, HBD 2, PSA 99.69, QED 0.48
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3ccoc3)n2)c1
InChIKey: RGLDLMWZYIGFBY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.32, ALogP 3.66, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): O=S(=O)(Nc1ccc2c[nH]nc2c1)c1cccc(Cl)c1Cl
InChIKey: WBTVQSWVXWEBLO-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 342.21, ALogP 3.67, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): COc1ccc(Nc2cc(C)nc(-n3nc(C)cc3C)n2)cc1Cl
InChIKey: WIXFEWJOWOCGLY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.82, ALogP 3.99, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3ccccc3C)no2)cc1
InChIKey: NUNMHYPPMMDKGH-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 483.6, ALogP 5.91, HBA 8, HBD 0, PSA 78.86, QED 0.24
Compound (SMILES): Cc1ccc(Cn2c(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc3cccnc32)cc1
InChIKey: IAEXIAWKMBSJKI-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 448.59, ALogP 4.56, HBA 5, HBD 1, PSA 76.88, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c1ccc(Br)cc1
InChIKey: YACLJLVCDVFXJF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 453.33, ALogP 4, HBA 4, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2nc3c(s2)CC(C(C)(C)C)CC3)c1
InChIKey: QZGZZEJADPJPTK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.53, ALogP 4.93, HBA 4, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): Cc1cnc(CNc2ncncc2-c2cccc(C#N)c2)cn1
InChIKey: GLVSPVHLHHCPEE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.34, ALogP 2.73, HBA 6, HBD 1, PSA 87.38, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)c1sc2nc(C)c(C(=O)Nc3ccc(C)cc3C)c(-c3ccc(C)o3)c2c1N
InChIKey: ZAHZDYFRJQHEBI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 540.65, ALogP 6.89, HBA 7, HBD 3, PSA 119.48, QED 0.22
Compound (SMILES): COC(=O)N1C(=O)[C@@](Cc2ccccc2)(c2ccccc2)N1C(=O)OC
InChIKey: AHTCBKHTVIFTIY-LJQANCHMSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 354.36, ALogP 2.72, HBA 5, HBD 0, PSA 76.15, QED 0.85
Compound (SMILES): O=C1CN(C(=O)COC(=O)CCS(=O)(=O)c2ccccc2Cl)c2ccccc2N1
InChIKey: AVVIPPRNQNIBAS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 436.87, ALogP 2.03, HBA 6, HBD 1, PSA 109.85, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1F)C1CCCN(C(=O)N2CCOc3ccccc32)C1
InChIKey: ZQRLQLAIUNELOZ-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 397.45, ALogP 3.17, HBA 3, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cc3noc4ccc(C)cc34)CC2)cc1
InChIKey: XQMDBNXCAGADBC-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 365.43, ALogP 3.04, HBA 5, HBD 0, PSA 58.81, QED 0.71
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1cccc(-c2noc(C)n2)c1
InChIKey: UOQRGRBQZVZXKM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 4.01, HBA 5, HBD 2, PSA 89.28, QED 0.75
Compound (SMILES): Cc1oc2cc3oc(=O)c(CC(=O)NCC(=O)N[C@@H](C(=O)O)c4ccccc4)c(C)c3cc2c1C
InChIKey: MSXOSDJERSCOQW-XMMPIXPASA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 476.49, ALogP 3.07, HBA 6, HBD 3, PSA 138.85, QED 0.35
Compound (SMILES): CCOC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(CC)cc3)cc12
InChIKey: QXISAAPNMUPVIY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 507.56, ALogP 5.87, HBA 7, HBD 0, PSA 103.12, QED 0.29
Compound (SMILES): COc1ccc(-c2cn3nc(N4CCC(C(=O)Nc5cc(Cl)ccc5OC)CC4)sc3n2)cc1
InChIKey: DEVYIVWFRKRUSY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 498.01, ALogP 4.98, HBA 8, HBD 1, PSA 80.99, QED 0.4
Compound (SMILES): Cc1ccc(CNC(=O)c2c(-c3cccc(Br)c3)noc2C)o1
InChIKey: VREDXCFVVOJWFY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.22, ALogP 4.24, HBA 4, HBD 1, PSA 68.27, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccc(F)cc1)c1ccccn1
InChIKey: QSBQCUJEGRWPFE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.36, ALogP 4.46, HBA 2, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): N#Cc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)OCc4ccco4)cc32)cc1
InChIKey: AYGJTPMVBHSMBI-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 466.52, ALogP 5.82, HBA 6, HBD 0, PSA 83.54, QED 0.34
Compound (SMILES): Cc1ccccc1NC(=O)c1sc2nc3n(c(=O)c2c1C)N=C(c1ccccc1)CS3
InChIKey: JWWKXWIAFKAWCW-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 446.56, ALogP 4.69, HBA 7, HBD 1, PSA 76.35, QED 0.46