lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1cc(-c2ccccn2)c(N2CCOCC2)s1
InChIKey: JESJJHJNIOQXKN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.89, ALogP 4.53, HBA 5, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cc4c(O)nc5ccccc5c4n3C)CC2)c1C
InChIKey: UUEDCLCRRCYJKD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.51, ALogP 4.01, HBA 5, HBD 1, PSA 61.6, QED 0.54
Compound (SMILES): c1cnn(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIKey: GVPUMZGMNCTRSF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.35, ALogP -0.27, HBA 9, HBD 0, PSA 81.43, QED 0.77
Compound (SMILES): O=C(NCc1cccnc1)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1
InChIKey: WWAZLOFTSFURJF-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 437.53, ALogP 2.4, HBA 6, HBD 2, PSA 100.09, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2cc3ccccc3nc2c1
InChIKey: KTLYTJKMYQFECQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 269.22, ALogP 3.2, HBA 5, HBD 0, PSA 99.17, QED 0.4
Compound (SMILES): Cc1ccc(C[C@H](Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1
InChIKey: GAODIMGJPXDDHA-GOSISDBHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.47, ALogP 5.32, HBA 2, HBD 2, PSA 57.36, QED 0.44
Compound (SMILES): CC1(OC(=O)c2ccco2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O
InChIKey: JZMJEOOTUCBTHD-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 368.37, ALogP 3.29, HBA 7, HBD 0, PSA 82.81, QED 0.61
Compound (SMILES): CCOc1ccc(N=C(S)N(C)N=C(S)Nc2ccc(OCC)cc2)cc1
InChIKey: FULKVJOQCNRHDQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.56, ALogP 4.65, HBA 4, HBD 3, PSA 58.45, QED 0.27
Compound (SMILES): Cc1cccc2[nH]c3c(N4CCN(C(=O)c5ccco5)CC4)ncnc3c12
InChIKey: IRQKMWLRGOXGDP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.41, ALogP 2.97, HBA 5, HBD 1, PSA 78.26, QED 0.59
Compound (SMILES): N#Cc1ccc2ccn(CC(=O)NC3CCCCCC3)c2c1
InChIKey: ZCBQCHQJMSUGAV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.39, ALogP 3.35, HBA 3, HBD 1, PSA 57.82, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)CSc2ncc(-c3ccccc3)n2C(=O)c2ccccc2)cc1
InChIKey: SPNJBMMPFIYEGF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.53, ALogP 5.28, HBA 5, HBD 1, PSA 63.99, QED 0.43
Compound (SMILES): CN(C(=O)C1CCOC1)c1nnc(-c2cnccn2)s1
InChIKey: VENDVMYZUADUQF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.34, ALogP 0.99, HBA 7, HBD 0, PSA 81.1, QED 0.84
Compound (SMILES): Cc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2CC(C)C)s1
InChIKey: NIJSBLKVORITBV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.51, ALogP 3.39, HBA 9, HBD 1, PSA 98.73, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)c(-n3nc4ccccc4n3)cc2O)cc1
InChIKey: WBGXBTUOTRRBCW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.48, ALogP 3.19, HBA 7, HBD 3, PSA 126.21, QED 0.41
Compound (SMILES): Cc1cccc(OCc2nnc(S)n2C2CCCCC2)c1
InChIKey: GKTJCTAQGYUVBZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.43, ALogP 3.96, HBA 5, HBD 1, PSA 39.94, QED 0.87
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-FJDMERLMSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1nc2ccccc2n1S(=O)(=O)N(C)C
InChIKey: CQRACIOVCXOAFN-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 239.3, ALogP 1, HBA 4, HBD 0, PSA 55.2, QED 0.79
Compound (SMILES): COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1.Cl.Cl
InChIKey: RJNSNFZXAZXOFX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.55, ALogP 2.31, HBA 6, HBD 2, PSA 74.27, QED 0.64
Compound (SMILES): CC(=O)N(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: BVNXQENDVBVJEI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.4, ALogP 3.1, HBA 5, HBD 0, PSA 91.83, QED 0.68
Compound (SMILES): CCOC(=O)c1c(-c2cccc(OC)c2)nn2c(C)cc(C)nc12
InChIKey: CGHIEUYDJQXAJE-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 325.37, ALogP 3.2, HBA 6, HBD 0, PSA 65.72, QED 0.69
Compound (SMILES): CC(=O)O.Cc1nc(NCCc2ccc(F)cc2)c(C#N)c(C)c1[N+](=O)[O-]
InChIKey: TVJBFADSLYXKFK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.32, ALogP 3.27, HBA 5, HBD 1, PSA 91.85, QED 0.68
Compound (SMILES): CCc1ccc(NC2=NC(=O)/C(=C/c3cc(Br)c(OCC(=O)O)c(OC)c3)S2)cc1
InChIKey: ILBKHLJIVOZMET-YVLHZVERSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 = 84500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 491.36, ALogP 4.57, HBA 6, HBD 2, PSA 97.22, QED 0.55
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1CCNC(=O)Cc1ccc(F)cc1
InChIKey: CIQRLKRVTOMNMV-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 388.9, ALogP 4.81, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): Cc1cc(C(C)(C)C)ccc1OCCCCN1CCCC1
InChIKey: UISYEFIZPZGKAQ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 289.46, ALogP 4.55, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3F)CC2)c([N+](=O)[O-])cc1OC
InChIKey: GMDYEIVTBWEDSQ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.4, ALogP 3.07, HBA 6, HBD 0, PSA 68.08, QED 0.57
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(O)cc12
InChIKey: LZAQEGWNAMGRAA-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 361.19, ALogP 4.74, HBA 4, HBD 1, PSA 59.67, QED 0.68
Compound (SMILES): CCC(=O)Oc1c(Sc2ccc(C)cc2)c(C)nn1-c1ccccc1
InChIKey: JVKDTYYHJCVNBF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.46, ALogP 4.96, HBA 5, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cccn(Cc2ccccc2)c1=O
InChIKey: NDBNNTLGDRSRGU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.39, ALogP 2.92, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): O=S(=O)(NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(F)cc1
InChIKey: MJCGOYZTZRUMOL-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 461.97, ALogP 1.91, HBA 5, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): Cc1cccc(C)c1-n1c(C)nn(CC2CC2)c1=O
InChIKey: CPXPEESXZOQYCW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 257.34, ALogP 2.37, HBA 4, HBD 0, PSA 39.82, QED 0.85
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N2CCSC2c2ccc(Br)cc2)cc1
InChIKey: VYHMVUYNWQDJFP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.41, ALogP 5.07, HBA 4, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): Cc1cc(C)cc(NC(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)c1
InChIKey: JYFXYHHFSADRHT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.4, ALogP 3.84, HBA 6, HBD 1, PSA 82.82, QED 0.7
Compound (SMILES): CCCCCn1c(N2CCOCC2)nc2c1c(=O)n(CC(N)=O)c(=O)n2C
InChIKey: FYMZMAJQZWMCEU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.43, ALogP -0.59, HBA 9, HBD 1, PSA 117.38, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)cc1
InChIKey: HYLAOEHWONNVSO-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 358.38, ALogP 1.42, HBA 7, HBD 2, PSA 118.87, QED 0.71
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCCO)C(C)=O)cc2c1
InChIKey: XSXGKKGVCUQQAU-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 318.37, ALogP 2.07, HBA 5, HBD 2, PSA 82.89, QED 0.82
Compound (SMILES): CCCn1c(=O)c(C(=O)NC(C)c2ccccc2)c(O)c2ccccc21
InChIKey: QVFNADCGBBLMOB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.42, ALogP 3.61, HBA 4, HBD 2, PSA 71.33, QED 0.74
Compound (SMILES): CCOc1cc(S(=O)(=O)NCc2ccccc2)ccc1F
InChIKey: ZQVABNYNMVPRIX-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 309.36, ALogP 2.7, HBA 3, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): CCOC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: CRYSZFVLVFHQLM-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 334.4, ALogP 3.36, HBA 4, HBD 2, PSA 84.5, QED 0.88
Compound (SMILES): CC(=O)O[C@H]1[C@H](O)[C@H](Oc2c(O)c(C)c3c4c2[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C)O[C@@H](C)[C@H]1O
InChIKey: MPMPOGJFRKACCV-RVEVSPIFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 488.62, ALogP 4.55, HBA 7, HBD 3, PSA 105.45, QED 0.42
Compound (SMILES): CC(NC(=O)c1cc(-c2ccc(O)cc2)on1)c1ccccc1
InChIKey: OOVKEPDYIIDFFU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.34, ALogP 3.54, HBA 4, HBD 2, PSA 75.36, QED 0.77
Compound (SMILES): O/C(=C(\C([S-])=NCCN1CCOCC1)[n+]1ccccc1)c1ccc(Cl)s1
InChIKey: YZXQWSDUGGJJRH-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 409.96, ALogP 2.85, HBA 6, HBD 1, PSA 48.94, QED 0.26
Compound (SMILES): N#CCSc1nnc2ccc3ccccc3n12
InChIKey: CYBSIOFCVKMIET-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.29, ALogP 2.5, HBA 5, HBD 0, PSA 53.98, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OCc3ccccc3)c(Cl)cc2Cl)cc1
InChIKey: YHAKEJQVGNZXFY-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 402.28, ALogP 5.83, HBA 3, HBD 1, PSA 47.56, QED 0.56
Compound (SMILES): CCc1ccc(CN(Cc2ccco2)C(=O)COc2ccc(Cl)c(C)c2)cc1
InChIKey: GCRAOJVYXUYPNN-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 397.9, ALogP 5.41, HBA 3, HBD 0, PSA 42.68, QED 0.51
Compound (SMILES): COc1cccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCCCCC4)cc32)c1
InChIKey: ONCXVVIDIBXPDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.54, ALogP 4.1, HBA 5, HBD 0, PSA 76.15, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)CCn2c(=O)c3cccn3c3ccccc32)c(OC)c1
InChIKey: HPYOPCDUJXEYKK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 391.43, ALogP 3.3, HBA 6, HBD 1, PSA 73.97, QED 0.55
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ncc(Br)cc3Br)C2=O)cc1
InChIKey: UZSUNNUMJPQCDX-WQLSENKSSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 480.12, ALogP 3.49, HBA 5, HBD 2, PSA 91.4, QED 0.52
Compound (SMILES): COc1ccc(C)cc1Nc1cc(C)nc2nc(C)nn12
InChIKey: NJFXAEQKXUTKDU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.34, ALogP 2.8, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccccc2)nc2ccc(C)cc12
InChIKey: BZPDRCCIHKGVIQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.43, ALogP 4.26, HBA 5, HBD 0, PSA 52.08, QED 0.4
Compound (SMILES): CN(C)c1ccc(-n2nnnc2SC2Cc3ccccc3C2=O)cc1
InChIKey: GINHACGNEGUGIX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.44, ALogP 2.63, HBA 7, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): COC(=O)N1CC=CC1(C)C(=O)NCc1ccc(C)o1
InChIKey: YFRPLMBESQOHKS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.31, ALogP 1.6, HBA 4, HBD 1, PSA 71.78, QED 0.85
Compound (SMILES): O=C(Cc1csc(-c2ccccc2)n1)NCc1cccs1
InChIKey: JMFROYTUTIQHQF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.44, ALogP 3.73, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CSCC(=O)O
InChIKey: PMJAWABHIRBJOY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.8, ALogP 2.5, HBA 5, HBD 2, PSA 84.22, QED 0.84
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)C(c1cccc([N+](=O)[O-])c1)Nc1ccccc1O2
InChIKey: SFMONPNXAMKQMY-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 380.36, ALogP 2.3, HBA 8, HBD 1, PSA 108.4, QED 0.54
Compound (SMILES): CCN1CCN(C2=C(Cl)C(=O)N(c3cccc(OC)c3)C2=O)CC1
InChIKey: CHTJGSQOLFDCFD-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.82, ALogP 1.66, HBA 5, HBD 0, PSA 53.09, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1
InChIKey: DCFSIJLWXJXSQC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.35, ALogP 4.54, HBA 5, HBD 0, PSA 71.88, QED 0.52
Compound (SMILES): Cc1ccc(CS(=O)(=O)CCC(=O)NCCN2CCCCC2C)cc1
InChIKey: WITOATZYVYREAE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.53, ALogP 2.29, HBA 4, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): O=C(O)CSc1nc(-c2ccccc2)cs1
InChIKey: TXVPLTOTVAGBDN-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 251.33, ALogP 2.99, HBA 4, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): COc1ccccc1CN(C)CC(=O)Nc1ccc(Cl)cc1C(F)(F)F.O=C(O)C(=O)O
InChIKey: FFMFVVYAGVDTST-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.8, ALogP 4.44, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc1C
InChIKey: IRMSCTGMMJQDCO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 484.6, ALogP 3.38, HBA 6, HBD 1, PSA 74.77, QED 0.53
Compound (SMILES): CN1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O
InChIKey: SKDVJOKMILDXFD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.3, ALogP 1.62, HBA 5, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): COC(=O)c1cc2oc3ccccc3c2n1Cc1nc(-c2ccc(Cl)cc2)oc1C
InChIKey: DDOIVJJFLCTPIM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.85, ALogP 5.84, HBA 6, HBD 0, PSA 70.4, QED 0.34
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)c1cccnc1SC
InChIKey: WHQBQFRRIMQSJF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.39, ALogP 3.37, HBA 6, HBD 0, PSA 65.49, QED 0.46
Compound (SMILES): COc1ccc(-c2nc(CCNC(=O)c3ccco3)cs2)cc1OC
InChIKey: GXXZDXUAKHMDEE-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 358.42, ALogP 3.39, HBA 6, HBD 1, PSA 73.59, QED 0.7
Compound (SMILES): Brc1ccc(-c2csc(NC3=NCCCCC3)n2)cc1
InChIKey: UZDNOSVJMUZODT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.29, ALogP 4.96, HBA 4, HBD 1, PSA 37.28, QED 0.83
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc(SC)c2)c1OC
InChIKey: YBKGAJRUMXRWMP-BQYQJAHWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 409.49, ALogP 3.32, HBA 6, HBD 2, PSA 101.93, QED 0.51
Compound (SMILES): N=C(NOS(=O)(=O)c1ccc(Cl)cc1)c1ccccn1
InChIKey: LSEBARXKRPYROP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.75, ALogP 1.97, HBA 5, HBD 2, PSA 92.14, QED 0.51
Compound (SMILES): CC12CCC(C(=O)Nc3ccc(SC(F)F)cc3)(CC1=O)C2(C)C
InChIKey: CNBGURNJHFODHY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.43, ALogP 4.73, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): COCc1ccc(-c2c(-c3cccc(OC)c3)sc3ccc(OC)cc23)cc1
InChIKey: XSWMRXAJUCTUCF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.5, ALogP 6.4, HBA 4, HBD 0, PSA 27.69, QED 0.38
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3ccc4c(c3)OCO4)C2)cc1
InChIKey: LJDMFQZNRGJEDC-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 394.43, ALogP 3.66, HBA 5, HBD 1, PSA 88.43, QED 0.81
Compound (SMILES): CCN(CC(=O)Nc1cccc(OC)c1)CC(=O)Nc1ccc(C)cc1Cl
InChIKey: SNFIYGKQNFGHLP-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 389.88, ALogP 3.56, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): Br.CC[S+]([O-])CCSC(=N)N
InChIKey: LHBSZKMCSAULGK-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 180.3, ALogP 0.38, HBA 3, HBD 2, PSA 72.93, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)CN2CCC(C)CC2)cc1
InChIKey: YBKFVDBSGILLTI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.35, ALogP 2.37, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCc1cc2c(N3CCN(c4ccccc4)CC3)ncnc2s1
InChIKey: QLJQQYHYZBUQIJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.45, ALogP 3.58, HBA 5, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): C=Cn1ccnc1P(=S)(c1ccc2c(c1)c1ccccc1n2CC)c1nccn1C=C
InChIKey: VAIWXADYRRVRQU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 443.52, ALogP 4.16, HBA 6, HBD 0, PSA 40.57, QED 0.37
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3nc4ccccc4s3)C2=O)cc(OC)c1OC
InChIKey: XRXJJQVVKJZHGL-LICLKQGHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 501.61, ALogP 4.16, HBA 9, HBD 1, PSA 89.99, QED 0.38
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1
InChIKey: RCEJLDVMMFSXTE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.5, ALogP 3.22, HBA 6, HBD 2, PSA 110.28, QED 0.6
Compound (SMILES): Cc1ccc(Nc2nc(NCCCN3CCOCC3)nc(N)c2[N+](=O)[O-])cc1C
InChIKey: JXNSQQRBHSLNMA-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 401.47, ALogP 2.46, HBA 9, HBD 3, PSA 131.47, QED 0.35
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1
InChIKey: XWDGVBYEEHBERS-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 458.92, ALogP 1.64, HBA 7, HBD 1, PSA 119.08, QED 0.64
Compound (SMILES): O=C(CNC(=O)C1CCCCC1)NC1CCCCC1
InChIKey: PHPDRDGUPXRXHI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 266.38, ALogP 2.13, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CCN(C(=O)COC(=O)CNC(=O)c1ccc(C)c(C)c1)C1CCS(=O)(=O)C1
InChIKey: LSJBZSQSZFVHKG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 410.49, ALogP 0.61, HBA 6, HBD 1, PSA 109.85, QED 0.66
Compound (SMILES): O=C(NNC(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1
InChIKey: PPIPIDNPOOSYDM-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 291.29, ALogP 1.73, HBA 5, HBD 2, PSA 101.34, QED 0.66
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3sc4c(c3c2=O)CCN(C)C4)cc1
InChIKey: LPLVEOKBZMCNNV-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 499.64, ALogP 3.63, HBA 10, HBD 1, PSA 89.35, QED 0.32
Compound (SMILES): O=C(NCc1ccccc1)/C(=C/c1ccco1)NC(=O)c1ccco1
InChIKey: VKUPHYCVEOWYFP-VBKFSLOCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.35, ALogP 2.96, HBA 4, HBD 2, PSA 84.48, QED 0.68
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c(C)n1CCc1ccccc1
InChIKey: MUDIBLORKOHCNC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 3278 nM (pChEMBL 5.480000019073486)
Descriptors: MW 421.5, ALogP 3.26, HBA 5, HBD 0, PSA 79.69, QED 0.39
Compound (SMILES): CCc1c(C)nc2ncnn2c1N1CCCC(C(=O)NCc2ccco2)C1
InChIKey: UGEUXXZMTFTOOZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.44, ALogP 2.12, HBA 7, HBD 1, PSA 88.56, QED 0.74
Compound (SMILES): CCOC(=O)C1(C(=O)O)NC(=O)CC1c1ccccc1
InChIKey: OODJXCRRZYIVQQ-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.28, ALogP 0.68, HBA 4, HBD 2, PSA 92.7, QED 0.62