lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cn2nc(N3CCCCC3)ccc2n1
InChIKey: DRQJUHFNNUTWNU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 274.32, ALogP 1.9, HBA 6, HBD 0, PSA 59.73, QED 0.8
Compound (SMILES): Cc1csc(CNC(=O)c2cc(COc3c(C)cccc3C)on2)n1
InChIKey: NDBGCVOZHDJQAJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.44, ALogP 3.57, HBA 6, HBD 1, PSA 77.25, QED 0.73
Compound (SMILES): N#CC(Cl)Cl
InChIKey: STZZWJCGRKXEFF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 109.94, ALogP 1.31, HBA 1, HBD 0, PSA 23.79, QED 0.43
Compound (SMILES): COCCn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(OC)cc3)(C(=O)OC)[C@@H]21
InChIKey: WPGLOQCKSKHFNB-SNLOLGNNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 585.7, ALogP 3.95, HBA 7, HBD 0, PSA 90.31, QED 0.35
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCC(Cc3ccccc3)CC2)c1
InChIKey: UCSWKWVBALRWHA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450, ALogP 3.48, HBA 4, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)COc1coc(CN2CCc3ccccc32)cc1=O
InChIKey: OROTXMBYYXJCOG-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 448.48, ALogP 3.4, HBA 7, HBD 1, PSA 98.08, QED 0.53
Compound (SMILES): O=C(c1ccc(COCC(F)(F)F)cc1)N1CCN(c2ccccn2)CC1
InChIKey: LTGDDDZXSMICGX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.38, ALogP 3.12, HBA 4, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): CCOC(=O)CCc1c(C)c2ccc(OCc3nn[nH]n3)cc2oc1=O
InChIKey: XNAUTFDACZANEG-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 358.35, ALogP 1.69, HBA 8, HBD 1, PSA 120.2, QED 0.5
Compound (SMILES): CCCC(=O)Nc1ccccc1OCc1cc(=O)n2cc(C)ccc2n1
InChIKey: ULXDATAOVRGHFJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 351.41, ALogP 3.32, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C/NNC(=O)c1ccccc1
InChIKey: LWGQVJZKJWWSRT-DTQAZKPQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 378.39, ALogP 1.13, HBA 5, HBD 3, PSA 107.61, QED 0.4
Compound (SMILES): O=C(/C=C/NNC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: OQEFVGSZWIKRER-ZHACJKMWSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.75, ALogP 2.97, HBA 3, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): COc1ccccc1NC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C
InChIKey: QRKSWGKMASDQGL-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 381.41, ALogP 4.03, HBA 6, HBD 2, PSA 104.36, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)c2cn(C)c3cc(N4CCCCCC4)c(F)cc3c2=O)cc1
InChIKey: MFVQLQCRSGXVSA-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 444.53, ALogP 3.9, HBA 6, HBD 0, PSA 68.61, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1
InChIKey: GICVFHLCACYLTQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 487.62, ALogP 3.03, HBA 6, HBD 1, PSA 88.18, QED 0.62
Compound (SMILES): CN(c1ccc(OCC(=O)OCC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: SVIRAYCFHILCOZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 472.49, ALogP 3.21, HBA 6, HBD 1, PSA 102.01, QED 0.48
Compound (SMILES): Cc1cc(=O)oc2c(CN3CC(C)OC(C)C3)c(O)c(Cl)cc12
InChIKey: SAJYOPWDHYJDOJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.8, ALogP 3.07, HBA 5, HBD 1, PSA 62.91, QED 0.85
Compound (SMILES): O=C(c1ccc(F)cc1)c1cc2ccccc2o1
InChIKey: SFVGCTLMFVDKTP-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 240.23, ALogP 3.8, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): O=C(NNC(=O)c1ccccc1F)C1=NN(c2ccccc2)C(=O)CC1
InChIKey: ORNQUYGSUIXBGX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.34, ALogP 1.77, HBA 4, HBD 2, PSA 90.87, QED 0.82
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIKey: ZEPVLBDZFYRINQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.38, ALogP 3.37, HBA 6, HBD 1, PSA 82.45, QED 0.58
Compound (SMILES): COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3)c(=O)n2C)c(OC)c1
InChIKey: YJPVGMGQFGRONY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.5, ALogP 2.5, HBA 9, HBD 0, PSA 83.52, QED 0.47
Compound (SMILES): COc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccc(C)cc4)cc3n(CC(=O)Nc3ccc(C)cc3)c2=O)cc1
InChIKey: VCPHBLLYAYVYAG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 562.63, ALogP 4.35, HBA 7, HBD 2, PSA 111.43, QED 0.29
Compound (SMILES): O=C(O)C[C@H]1OCC=C2CN3CC[C@]45c6ccccc6N[C@@H]4[C@H]1[C@H]2C[C@H]35
InChIKey: SQIFUSVCLFHGOI-NFIAEPFYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.43, ALogP 2.24, HBA 4, HBD 2, PSA 61.8, QED 0.8
Compound (SMILES): N#Cc1c(-c2cccs2)cc(-c2cccnc2)nc1N
InChIKey: XLCPNRLDDFGYOX-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 278.34, ALogP 3.33, HBA 5, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): CC(=O)N1CCc2c(sc3c2c(=O)n(CCc2ccccc2)c(=O)n3Cc2ccccc2C)C1
InChIKey: XKUZVSREJHYQBJ-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 473.6, ALogP 3.73, HBA 6, HBD 0, PSA 64.31, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIKey: HNNFKNBGGMNUNH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 380.47, ALogP 3.1, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): Br.COc1ccc2c(c1)nc(SCC(=O)c1ccc(Br)s1)n2C
InChIKey: LCCYJQBZXDJHKP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.32, ALogP 4.38, HBA 6, HBD 0, PSA 44.12, QED 0.47
Compound (SMILES): Cc1cc(Cl)ccc1Nc1ncnc2onc(C)c12
InChIKey: ILSISLHMMASZNR-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 274.71, ALogP 3.63, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): Cc1ccccc1C(=O)NC1CCN(CC(=O)Nc2ccc(N(C)C)cc2)CC1
InChIKey: RMIHATSFGODABR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.52, ALogP 2.89, HBA 4, HBD 2, PSA 64.68, QED 0.79
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: DHVWLMZPSJFCHA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.33, ALogP 2.56, HBA 6, HBD 1, PSA 92.78, QED 0.69
Compound (SMILES): O=C(CSc1nc(Nc2ccc(F)cc2)c2ccccc2n1)c1ccc(F)cc1
InChIKey: SAMPNVSLLWWGGS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.45, ALogP 5.63, HBA 5, HBD 1, PSA 54.88, QED 0.26
Compound (SMILES): CN(CC(=O)NCc1ccc2c(c1)OCO2)CC(=O)Nc1ccc(F)c(F)c1F
InChIKey: VPRJBVOPXSUHPP-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 409.36, ALogP 2.02, HBA 5, HBD 2, PSA 79.9, QED 0.68
Compound (SMILES): CCC(C)NC(=O)CSc1nc(O)c2sc(=S)n(-c3cc(Cl)ccc3OC)c2n1
InChIKey: PUWZSMYRLXVISG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.03, ALogP 4.59, HBA 9, HBD 2, PSA 89.27, QED 0.3
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1
InChIKey: GIAATGZXLXKWDD-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 476.49, ALogP 4.34, HBA 8, HBD 1, PSA 119.17, QED 0.4
Compound (SMILES): CCN(CC(=O)NCc1ccc(Cl)cc1)CC(=O)Nc1ccc(C(N)=O)cc1
InChIKey: RGLQLDOLMYBKAK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.88, ALogP 2.02, HBA 4, HBD 3, PSA 104.53, QED 0.6
Compound (SMILES): Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1Cc1ccccc1
InChIKey: NSKLPBUFHTVWCY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.51, ALogP 2.28, HBA 7, HBD 2, PSA 98.3, QED 0.49
Compound (SMILES): COc1cc2[nH]c(=O)n(CCCCCC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2cc1OC
InChIKey: POIOCHDBZYDETM-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 481.55, ALogP 2.01, HBA 8, HBD 1, PSA 109.76, QED 0.47
Compound (SMILES): Cc1cccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)c1
InChIKey: JDNRAQWZJGNNGX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 444.58, ALogP 3.83, HBA 5, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3nnnn3-c3ccccc3)CC2)cc1
InChIKey: JWBIXTCXPYAOIR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.44, ALogP 2.53, HBA 7, HBD 1, PSA 85.17, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C2CCC(Cn3c(=S)[nH]c4ccccc4c3=O)CC2)cc1
InChIKey: KDLSFPBOHDGNRA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 500.65, ALogP 2.87, HBA 6, HBD 3, PSA 127.05, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cn(Cc2ccccc2)cn1
InChIKey: OCHQIXWIGCISFH-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 203.2, ALogP 1.84, HBA 4, HBD 0, PSA 60.96, QED 0.56
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21
InChIKey: PFGGDSPPXJLPIZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.45, ALogP 2.34, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): COC(=O)COc1ccc2oc(=O)cc(-c3cc4cccc(OC)c4o3)c2c1
InChIKey: WAJOPLFRGBJZOU-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 9433 nM (pChEMBL 5.03000020980835)
Descriptors: MW 380.35, ALogP 3.77, HBA 7, HBD 0, PSA 88.11, QED 0.38
Compound (SMILES): CCOC(=O)c1nc(C)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIKey: VCTNAOBUERBFPF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 276.25, ALogP 1.66, HBA 7, HBD 0, PSA 100.15, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)cc1
InChIKey: RDRUXBFRWTYRIL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.9, ALogP 3.67, HBA 6, HBD 1, PSA 98.25, QED 0.6
Compound (SMILES): COc1ccc2c(c1)OCC(Cc1ccc(OC)c(O)c1)C2=O
InChIKey: NGCXNVIQHUCZIT-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 314.34, ALogP 2.84, HBA 5, HBD 1, PSA 64.99, QED 0.94
Compound (SMILES): COCCn1c(-c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIKey: VXCRWFCJIOIFRG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 421.41, ALogP 2.16, HBA 8, HBD 1, PSA 125.05, QED 0.36
Compound (SMILES): Cc1csc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)n1
InChIKey: JQVIEITWSHTTHY-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 365.48, ALogP 2.88, HBA 5, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1
InChIKey: YIMLKHSABKNGNU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.38, ALogP 3.55, HBA 4, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): COc1ccc(Cn2ccnc2SCC(=O)Nc2nnc(C)s2)cc1
InChIKey: BYKAAWUXQYQNQD-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 375.48, ALogP 2.83, HBA 8, HBD 1, PSA 81.93, QED 0.64
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3ccccn3)c2C1c1c(F)cccc1Cl
InChIKey: SYCBJKOGPNFEPV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.77, ALogP 3.48, HBA 5, HBD 2, PSA 100.61, QED 0.72
Compound (SMILES): CN=C(S)Nc1ccc(Cc2ccncc2)cc1
InChIKey: RLMVWMMBYOFXIV-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 257.36, ALogP 3, HBA 2, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): O=C(O)CSCC(=O)NCc1ccc(Cl)cc1
InChIKey: YRBOSRDVVKCJCS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.74, ALogP 1.77, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c1
InChIKey: DZZQYXKZSNURKJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 495.56, ALogP 4.86, HBA 5, HBD 1, PSA 107, QED 0.34
Compound (SMILES): Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)nn1C
InChIKey: SETHRHYPFROKGS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.52, ALogP 4.02, HBA 5, HBD 1, PSA 64.74, QED 0.73
Compound (SMILES): Cc1nn2cc(-c3ccc(OC(C)C)cc3)nc2s1
InChIKey: YGMZNFYVJHLPQA-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 273.36, ALogP 3.55, HBA 5, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): Cc1nnc2ccc(-c3cccc(NC(=O)c4ccc(Br)o4)c3)nn12
InChIKey: VOFHRVBKCLYSGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.22, ALogP 3.71, HBA 6, HBD 1, PSA 85.32, QED 0.57
Compound (SMILES): CSc1ccccc1NC(=O)c1ccc(Cl)s1
InChIKey: VCXTVZQCWGYYDA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.81, ALogP 4.38, HBA 3, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): COc1cc2c(cc1NC(=O)c1cc(-c3ccncc3)nc3ccccc13)oc1ccccc12
InChIKey: LDKAMSSVHFWIMX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.48, ALogP 6.46, HBA 5, HBD 1, PSA 77.25, QED 0.34
Compound (SMILES): COc1cc([N+](=O)[O-])c(N2CCOCC2)c([N+](=O)[O-])c1OC
InChIKey: YOPUTDACEPMVPZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.27, ALogP 1.36, HBA 8, HBD 0, PSA 117.21, QED 0.59
Compound (SMILES): CC(C)(C)C1(C)OC(C(N)=O)C(C(N)=O)O1
InChIKey: KHOFFDCEPIFNRX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 230.26, ALogP -0.5, HBA 4, HBD 2, PSA 104.64, QED 0.67
Compound (SMILES): CC(Oc1ccc(C#N)cc1)C(=O)c1ccc(F)c(F)c1
InChIKey: FATHZUHUCXCZHM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.27, ALogP 3.49, HBA 3, HBD 0, PSA 50.09, QED 0.81
Compound (SMILES): O=C(NC1C(=O)NNC1c1ccc(Cl)cc1)c1ccc(F)cc1
InChIKey: NBWUKGASCBKUCZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.75, ALogP 1.95, HBA 3, HBD 3, PSA 70.23, QED 0.8
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(C[C@H](O)CO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: SDTBIKQAXAGXID-FJYNBJJPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 563.63, ALogP 2.25, HBA 7, HBD 2, PSA 112.31, QED 0.41
Compound (SMILES): COCCSc1ccccc1C(=O)N1CCOCC1
InChIKey: MAPUIEAQTFWNSB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 281.38, ALogP 1.9, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2noc3c2COc2ccccc2-3)CC1
InChIKey: GFBPPGFHXMYDGN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 357.37, ALogP 2.15, HBA 6, HBD 0, PSA 85.11, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIKey: BBPYTIMGEDRPRJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 468.46, ALogP 3.25, HBA 7, HBD 0, PSA 86.55, QED 0.59
Compound (SMILES): COC(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1
InChIKey: WVNFQGQZNJWQDI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.31, ALogP 2.04, HBA 7, HBD 1, PSA 117, QED 0.49
Compound (SMILES): CCn1c(SCC#N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: CFWCOVAGHPBGOU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.47, ALogP 1.69, HBA 7, HBD 0, PSA 88.22, QED 0.75
Compound (SMILES): CSc1ccc(CN(C)CCc2ccccn2)cc1.O=C(O)C(=O)O
InChIKey: XPAASEBHBRYLJK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 272.42, ALogP 3.48, HBA 3, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): Cc1c(C(=O)O)[nH]c2c1C(=O)CC(c1ccccc1)C2
InChIKey: LPMFZCXAQLQTRY-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 269.3, ALogP 2.93, HBA 2, HBD 2, PSA 70.16, QED 0.88
Compound (SMILES): CCC(C)(C(=O)NC1CCCCC1)N(CC1CCCO1)C(=O)CNC(=O)c1ccccc1
InChIKey: XYCZYLAETBSYHW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.59, ALogP 3.04, HBA 4, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccc(C(=O)NC4CCCC4)cc32)c(C)c1
InChIKey: XRBMQGHANONGFQ-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 528.61, ALogP 4.04, HBA 7, HBD 2, PSA 115.34, QED 0.38
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CCn2cnc3cc(C)c(C)cc32)c1
InChIKey: ZDYSMTNJGQAFSL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.42, ALogP 3.64, HBA 4, HBD 2, PSA 76.02, QED 0.74
Compound (SMILES): CC(O)c1cccc(NC(=O)Cc2cccc3ccccc23)c1
InChIKey: QTKCCGREESNVSC-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 305.38, ALogP 4.07, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): CC1CCCC(C)N1C(=O)CSc1nc(N)cc(N)n1
InChIKey: MRDLDXJPPWMYJS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.41, ALogP 1.52, HBA 6, HBD 2, PSA 98.13, QED 0.65
Compound (SMILES): CC(=O)Oc1cc2cccc(OC(C)=O)c(=O)c2c(OC(C)=O)c1OC(C)=O
InChIKey: WOUHRAQHKSJPHH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 388.33, ALogP 1.9, HBA 9, HBD 0, PSA 122.27, QED 0.57
Compound (SMILES): Br.COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1
InChIKey: UMUJBHGKPWHKPK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 499.57, ALogP 4.17, HBA 10, HBD 2, PSA 124.56, QED 0.35
Compound (SMILES): CC(NC(=O)C(NC(=O)C1CCCN1C(=O)OC(C)(C)C)C(C)C)C(N)=O
InChIKey: ORPWHDPCKJWVIC-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 = 100 nM (pChEMBL 7)
Descriptors: MW 384.48, ALogP 0.52, HBA 5, HBD 3, PSA 130.83, QED 0.61
Compound (SMILES): COCCN=C(S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1cccs1
InChIKey: DWZFYKRGLXCPJR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.02, ALogP 5.17, HBA 3, HBD 2, PSA 40.62, QED 0.23
Compound (SMILES): Cc1ccccc1C(=O)c1c[nH]c(C(=O)N2CCN(c3ccccc3F)CC2)c1
InChIKey: VVSMPQDQMVKJRQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 391.45, ALogP 3.66, HBA 3, HBD 1, PSA 56.41, QED 0.69
Compound (SMILES): COc1ccc(-c2nc(NC(=O)Cn3c(=O)oc4ccccc43)sc2C)cc1
InChIKey: ZMZZZULXZOVEQE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.44, ALogP 3.67, HBA 7, HBD 1, PSA 86.36, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(CCOc3nonc3-c3ccccc3)CC2)c(Cl)c1
InChIKey: DXQOIUIKKLEKLP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.86, ALogP 3.5, HBA 8, HBD 0, PSA 97.77, QED 0.42
Compound (SMILES): O=C(Cc1c(O)nc2ccccc2c1O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: HLZGLQNDYLCNME-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 398.46, ALogP 4.42, HBA 4, HBD 2, PSA 73.66, QED 0.5
Compound (SMILES): O=C(c1cc2ccccc2o1)N1CCCC1
InChIKey: ZKWGUCCQYRGCGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 215.25, ALogP 2.67, HBA 2, HBD 0, PSA 33.45, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(c2c(NCCCN(CC)Cc3ccccc3)c(=O)c2=O)CC1
InChIKey: MYFVWGDYJNFUHQ-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 428.53, ALogP 1.89, HBA 7, HBD 1, PSA 82.19, QED 0.46
Compound (SMILES): COC(=O)NC1c2ccccc2Oc2ccc(C)cc21
InChIKey: AWJIHWKMSGZIMD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 269.3, ALogP 3.55, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): COc1cccc(CC(=O)NCc2ccc3c(c2)CCN3C(C)=O)c1
InChIKey: CHDWZDMQNYVCBO-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 338.41, ALogP 2.46, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): CCN(CC)C(=O)CSc1ncnc2c1nnn2-c1ccc(OC)cc1
InChIKey: REMYOBJJMIMBGD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.45, ALogP 2.18, HBA 8, HBD 0, PSA 86.03, QED 0.46
Compound (SMILES): O=S(=O)(NCCc1ccccc1)c1ccc(Br)cc1
InChIKey: VFOBSMYKUKRMRR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.24, ALogP 2.97, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): COc1cc(NC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)cc(OC)c1
InChIKey: BXWRSRARALSCIM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.52, ALogP 4.5, HBA 6, HBD 2, PSA 92.79, QED 0.59
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: HTLKPUVCPYSAJB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 484.94, ALogP 1.35, HBA 7, HBD 3, PSA 133.53, QED 0.44