lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nnc(NC(=O)C2CC(=O)N(c3ccccc3)C2)s1)NCC1CCCO1
InChIKey: JBACSWAOFUJOCM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 461.57, ALogP 1.92, HBA 8, HBD 2, PSA 113.52, QED 0.46
Compound (SMILES): CC(=O)COC(=O)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIKey: SBRWXRGDSRABIH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.35, ALogP 1.74, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)Cc3ccccc3OC)n2)c1
InChIKey: UJVPTQPWIXKLRQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 384.46, ALogP 4.02, HBA 6, HBD 1, PSA 69.68, QED 0.67
Compound (SMILES): COc1ccc(-c2c(C)[n+]([O-])c3c([n+]2[O-])CCCC3)cc1
InChIKey: WNEZUVSGGHZIBQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 286.33, ALogP 1.82, HBA 3, HBD 0, PSA 63.11, QED 0.62
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)n1
InChIKey: CCIQIMOUWOLCTH-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 380.5, ALogP 2.07, HBA 6, HBD 1, PSA 92.26, QED 0.61
Compound (SMILES): COC(CNC(=O)c1ccc2c(c1)nc(C)n2-c1ccc(F)c(F)c1)OC
InChIKey: PWGDDVWWXQDFLB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.38, ALogP 2.96, HBA 5, HBD 1, PSA 65.38, QED 0.67
Compound (SMILES): Cc1cc2ccccn2c1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: GZONIJPBAQIAIF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.46, ALogP 2.5, HBA 5, HBD 0, PSA 68.09, QED 0.65
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCC(=O)NNc3nc4ccccc4c4nc(C)nn34)CC2C)c1
InChIKey: SWUYLFQSAWAMFM-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 486.58, ALogP 2.85, HBA 8, HBD 2, PSA 107.76, QED 0.4
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIKey: WCNPGXNZBXEYBX-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 435.44, ALogP 2.71, HBA 9, HBD 2, PSA 157.91, QED 0.46
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)Nc1ccc(-n2cnnn2)cc1
InChIKey: LQHXNZKFHAZKLH-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.74, ALogP 2.64, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=c1c2ccccc2c(-c2ccccc2)nn1Cc1c(Cl)cccc1Cl
InChIKey: UYQUBFQFKVIFFG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.26, ALogP 5.42, HBA 3, HBD 0, PSA 34.89, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: VSHHOGVTSBUBEA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.39, ALogP 1.69, HBA 5, HBD 2, PSA 96.97, QED 0.4
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cccs2)c(Cl)c1)c1ccco1
InChIKey: XKLGHOWMOUEWHG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.8, ALogP 4.5, HBA 4, HBD 2, PSA 71.34, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)CCC(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)c1
InChIKey: HBURTWKZPADQIF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.52, ALogP 3.75, HBA 6, HBD 2, PSA 92.79, QED 0.57
Compound (SMILES): CCc1nc2sc3c(c2c(=O)n1N)CCC3
InChIKey: VGJMYBJYKICXJP-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 235.31, ALogP 1.22, HBA 5, HBD 1, PSA 60.91, QED 0.76
Compound (SMILES): O=C(CSc1c2c(nc3ccc(Cl)cc13)CCCC2)N1CCN(C(=O)c2ccco2)CC1
InChIKey: GUPHTHSGBNNSPA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.99, ALogP 4.44, HBA 5, HBD 0, PSA 66.65, QED 0.53
Compound (SMILES): N#CC1CC(c2ccc([N+](=O)[O-])cc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIKey: MKIQKKDBQFQUCC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.3, ALogP 3.01, HBA 7, HBD 0, PSA 125.67, QED 0.62
Compound (SMILES): Oc1ccc(-c2ccccc2)nn1
InChIKey: IJUIPRDMWWBTTQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 172.19, ALogP 1.85, HBA 3, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)NC3CCCCC3)cc12
InChIKey: XYHHLWDUYVJKSX-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 339.46, ALogP 4.46, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cc1ccc(-n2c(=O)c3c(cnn3C)n(CC(=O)Nc3ccccc3C)c2=O)cc1
InChIKey: PGRHGEAPPYULDF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.44, ALogP 2.14, HBA 7, HBD 1, PSA 90.92, QED 0.57
Compound (SMILES): COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)cc1
InChIKey: FIAMLCWDGODJRR-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 404.53, ALogP 2.67, HBA 4, HBD 2, PSA 84.5, QED 0.64
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: PORJBFVHJANYHC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.34, ALogP 1.78, HBA 6, HBD 0, PSA 98.98, QED 0.45
Compound (SMILES): O=C(Cc1cccs1)Nc1nc(-c2ccccc2)cs1
InChIKey: FAPGLCHVGWEYQH-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 300.41, ALogP 4.05, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): Cc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c(C)n1-c1ccccc1
InChIKey: PRJNSIPLRBVJID-RNJGGXIZSA-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 424.53, ALogP 5.4, HBA 4, HBD 1, PSA 61.45, QED 0.57
Compound (SMILES): CCOC(=O)c1cc(OC(=O)c2ccccc2OC)n(-c2ccccc2)n1
InChIKey: DPYRAVRFXZCNIB-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 366.37, ALogP 3.28, HBA 7, HBD 0, PSA 79.65, QED 0.62
Compound (SMILES): COc1ccc(CCNc2nc(-c3ccc(NC(C)=O)cc3)cs2)cc1OC
InChIKey: BJOFZEVMXDLZOG-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 397.5, ALogP 4.44, HBA 6, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): Cc1nonc1NC(=O)CSc1nnc(-c2ccoc2C)n1-c1cccc(Cl)c1
InChIKey: KBVVCNVATZZJEA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 430.88, ALogP 3.91, HBA 9, HBD 1, PSA 111.87, QED 0.46
Compound (SMILES): CCn1ccc2cc(S(=O)(=O)N3CCC(C(=O)NCCc4ccc(SC)cc4)CC3)ccc21
InChIKey: DREKGNQRRADHKT-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 485.68, ALogP 4.14, HBA 5, HBD 1, PSA 71.41, QED 0.49
Compound (SMILES): C[C@@]12CC[C@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2N(CCO)CCO
InChIKey: IEQZBQLFRAVFHT-HPTKSSEUSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.57, ALogP 2.97, HBA 4, HBD 3, PSA 63.93, QED 0.64
Compound (SMILES): Cc1ccc(C)c(NC(=O)C2C3C=CC(O3)C2C(=O)O)c1
InChIKey: VQWFIKFFDQRBPN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 287.32, ALogP 1.9, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): O=C(CSc1[nH]cnc2ncnc1-2)Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1
InChIKey: LDHUEKPRJPAVQW-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 484.42, ALogP 4.49, HBA 9, HBD 2, PSA 109.34, QED 0.22
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C)c(C)c2)n(-c2ccccc2)n1
InChIKey: DQFCFOHSRPHNHV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.38, ALogP 4.05, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cc1ccc(N(C)C(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIKey: SDBXHUNSGAFYQF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 388.45, ALogP 2.27, HBA 6, HBD 0, PSA 89.59, QED 0.67
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccco1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N
InChIKey: XUUFNGVDMWCRBB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.53, ALogP 2.85, HBA 7, HBD 3, PSA 144.55, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)cc1
InChIKey: KIIXTPQSPKGAJF-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 321.26, ALogP 2.75, HBA 6, HBD 0, PSA 65.72, QED 0.74
Compound (SMILES): CCCC[S+]([O-])Cc1ccccc1
InChIKey: YAHHDUKYDHLWIB-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 196.31, ALogP 2.74, HBA 1, HBD 0, PSA 23.06, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(SCCO)nc1SCCO
InChIKey: BBWPNXUCVAHUPG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.34, ALogP 1.16, HBA 7, HBD 2, PSA 96.49, QED 0.44
Compound (SMILES): COc1ccc(N/C(C)=C/C(S)=Nc2ccccc2)cc1
InChIKey: ZPEOWFKSPVXLPY-OUKQBFOZSA-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 298.41, ALogP 4.67, HBA 3, HBD 2, PSA 33.62, QED 0.48
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccc1Br
InChIKey: RCYVDJHTYKWOAH-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 391.25, ALogP 3.62, HBA 6, HBD 1, PSA 80.91, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccccc2)cc1[N+](=O)[O-]
InChIKey: YXNONDAKAOBLOO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.41, ALogP 4.23, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1C
InChIKey: MWOANMUXZFFEKX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.37, ALogP 4.44, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CC(=O)NNC(=S)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: LOQPIVYZXKKQHO-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 3186 nM (pChEMBL 5.5)
Descriptors: MW 327.41, ALogP 1.86, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): CCN(CC)CCNc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2
InChIKey: OPPRXNURMZWNBU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.49, ALogP 3.99, HBA 5, HBD 1, PSA 56.36, QED 0.72
Compound (SMILES): COc1ccccc1N=C(S)NCC1CCCO1
InChIKey: LVHWRGUQGJLARP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 266.37, ALogP 2.38, HBA 3, HBD 2, PSA 42.85, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccc(C)cc2)cc1
InChIKey: JWOJQFOKZHKBMI-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 454.5, ALogP 3.57, HBA 6, HBD 1, PSA 94.17, QED 0.59
Compound (SMILES): COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(Br)cc3)n2)cc1OC
InChIKey: GRRUCEGDLYOURH-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 454.3, ALogP 2.99, HBA 7, HBD 1, PSA 103.55, QED 0.59
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCOC1)C1CCCCC1
InChIKey: VJWRAWAQAKECPJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.37, ALogP 3.09, HBA 4, HBD 1, PSA 56.15, QED 0.93
Compound (SMILES): CCn1c(SCC(=O)NC2CCCC2)nnc1-c1c[nH]c2ccccc12
InChIKey: KSKCWALACSUNLF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 369.49, ALogP 3.6, HBA 5, HBD 2, PSA 75.6, QED 0.65
Compound (SMILES): CCOC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HEDQLFZYHLYQGI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 367.85, ALogP 3.41, HBA 4, HBD 0, PSA 63.68, QED 0.73
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cc(-c2cccs2)on1
InChIKey: RDFVKBBDZCEXQZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.31, ALogP 3.36, HBA 5, HBD 2, PSA 75.36, QED 0.77
Compound (SMILES): COC(=O)C1=C(c2cccc3c2S(=O)(=O)c2ccccc2-3)C[C@@H]2CC[C@H]1N2C(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIKey: UPIFAGBIKMGZKH-HFZDXXHNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 600.69, ALogP 4.86, HBA 7, HBD 0, PSA 102.45, QED 0.31
Compound (SMILES): COc1cc(CCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(OC)c1OC
InChIKey: UIOAZAZVNWMOIH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.81, ALogP 4.96, HBA 4, HBD 1, PSA 56.79, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4c5c(sc4n3)CCCC5)c2)c1
InChIKey: WLZPZWNCGZNYMU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 473.55, ALogP 4.55, HBA 7, HBD 1, PSA 89.77, QED 0.43
Compound (SMILES): COc1ccc(N2C(=O)C(Cl)=C(N3CCN(Cc4ccccc4)CC3)C2=O)cc1
InChIKey: QAUBSZJYHZZHRQ-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 411.89, ALogP 2.84, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): COC(=O)c1sccc1-n1cccc1C(=O)N1CCOCC1
InChIKey: CKYYXLUKNBEVRT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.37, ALogP 1.8, HBA 6, HBD 0, PSA 60.77, QED 0.81
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)o1
InChIKey: VDEIOWOVGIGEBW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 414.49, ALogP 3.1, HBA 6, HBD 1, PSA 105.4, QED 0.61
Compound (SMILES): Cn1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2ccccc21
InChIKey: MXHPUXACGCOFJD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.4, ALogP 3.28, HBA 3, HBD 0, PSA 28.48, QED 0.72
Compound (SMILES): Cc1ccc(CN2CCN(Cc3nc(C(C)C)cs3)CC2CCO)cc1
InChIKey: VMABZOBXPWMPLC-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 373.57, ALogP 3.64, HBA 5, HBD 1, PSA 39.6, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)no1
InChIKey: LYHMOAKCJBBQCL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.16, ALogP 3.7, HBA 4, HBD 1, PSA 64.36, QED 0.93
Compound (SMILES): C#CCNC(=O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: LMFUITGIIYZKAL-IRLDBZIGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.49, ALogP 3.27, HBA 4, HBD 2, PSA 67.79, QED 0.71
Compound (SMILES): CC(C)(C)C1c2[nH]c3ccccc3c2CCN1CCCn1cccn1
InChIKey: KROZMULMDKWIFM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.48, ALogP 4.4, HBA 3, HBD 1, PSA 36.85, QED 0.77
Compound (SMILES): CCC(=O)N(CCC(Cc1ccccc1)c1ccco1)Cc1ccco1
InChIKey: OWDIDYHPPQNBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.45, ALogP 5.03, HBA 3, HBD 0, PSA 46.59, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCC(=O)Nc4ccc(C(C)C)cc4)N3C2=O)cc1
InChIKey: IMVWMNXLCXHPCX-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 569.69, ALogP 4.86, HBA 7, HBD 2, PSA 112.46, QED 0.38
Compound (SMILES): COc1ccc(C(=O)NC2=NCCS2)cc1
InChIKey: BJVDNQVVZLYCMH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 236.3, ALogP 1.53, HBA 4, HBD 1, PSA 50.69, QED 0.85
Compound (SMILES): COc1cc2c(C#CCCO)c(-c3ccc(C#N)cc3)oc(=O)c2cc1OC
InChIKey: DAJCHLFVYKANPJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.38, ALogP 3.08, HBA 6, HBD 1, PSA 92.69, QED 0.7
Compound (SMILES): O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIKey: KMCJCHZAMGFUNL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 381.4, ALogP 2.77, HBA 3, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): Oc1ccc2ccccc2c1N=Nc1ccccc1F
InChIKey: BXEHJGARPVEOGU-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.28, ALogP 5.1, HBA 3, HBD 1, PSA 44.95, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(CCN2CCCC2)n3C)cc1
InChIKey: XKEIWZJPPFBGCS-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 398.53, ALogP 3.32, HBA 5, HBD 1, PSA 67.23, QED 0.69
Compound (SMILES): COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCc2c(C)nn(C)c2C)cc1
InChIKey: FMXSDCGYFSAGSS-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 435.57, ALogP 3.99, HBA 6, HBD 1, PSA 73.97, QED 0.64
Compound (SMILES): COc1ccc(Oc2ccc(NC(=O)c3ccccc3C)cc2)cc1
InChIKey: RKJYVDIBHNIJKQ-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 333.39, ALogP 5.05, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): COc1ccc(/C=C/c2cccc[n+]2C)c(O)c1.[I-]
InChIKey: ZXICFWZSHCEDPT-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 242.3, ALogP 2.4, HBA 2, HBD 1, PSA 33.34, QED 0.84
Compound (SMILES): CN1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIKey: UQMBBVJONOMWES-HWKANZROSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 299.2, ALogP 2.78, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1N(CC(=O)N1CCN(c3ccccc3F)CC1)C(=O)CS2
InChIKey: OAQSTKJJVJXLDD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 465.55, ALogP 3.11, HBA 6, HBD 0, PSA 61.68, QED 0.59
Compound (SMILES): CCOc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)nc2O)cc1
InChIKey: JQIFTZICKKFGJG-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 438.51, ALogP 3.5, HBA 8, HBD 2, PSA 114.3, QED 0.39
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1
InChIKey: CQMVPBRMNWFVTR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 413.44, ALogP 3.69, HBA 7, HBD 2, PSA 108.2, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccs1)Nc1ccc(Br)cn1
InChIKey: YYCYTYFYPONJSL-GQCTYLIASA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 309.19, ALogP 3.56, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: DCLHRRNJOZJGKD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.93, ALogP 4.66, HBA 5, HBD 1, PSA 59, QED 0.63
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NCC3CCCO3)c3ccccc3c2=O)cc1
InChIKey: NPOASVOGBQCCED-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 436.47, ALogP 1.42, HBA 7, HBD 2, PSA 111.55, QED 0.58
Compound (SMILES): Cc1ccccc1N/C(SCc1ccc(Cl)cc1)=C(/C#N)C(N)=O
InChIKey: ZTMXNIDDCWNPKM-OBGWFSINSA-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 357.87, ALogP 4.21, HBA 4, HBD 2, PSA 78.91, QED 0.6
Compound (SMILES): O=C(COC(=O)c1[nH]nc2ccccc12)NC(=O)NCc1ccco1
InChIKey: YBECUMBXTXNMPX-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 342.31, ALogP 1.34, HBA 6, HBD 3, PSA 126.32, QED 0.6
Compound (SMILES): Cc1ccc(CCNC(=O)Cn2ncc3c([nH]c4ccc(C)cc43)c2=O)cc1
InChIKey: NQLJNRQQJUUZJC-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 374.44, ALogP 2.85, HBA 4, HBD 2, PSA 79.78, QED 0.56
Compound (SMILES): O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: URONAZJTGMYKSY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 547.08, ALogP 2.98, HBA 6, HBD 0, PSA 90.47, QED 0.57
Compound (SMILES): Cc1cccnc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: RWHOUAUZXMXDEZ-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 282.26, ALogP 1.89, HBA 4, HBD 1, PSA 87.57, QED 0.85
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)n1
InChIKey: VKZIJNNZQZPPNR-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 396.26, ALogP 4.49, HBA 6, HBD 1, PSA 85.09, QED 0.69
Compound (SMILES): CCOC(=O)Nc1ccc(C(=O)Oc2ccccc2)c(O)c1
InChIKey: FAKOKJBRBSMSSZ-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 301.3, ALogP 3.18, HBA 5, HBD 2, PSA 84.86, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(Cl)c2Cl)c(OC)n1
InChIKey: CUCSNQSTNALVIJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.18, ALogP 4.05, HBA 4, HBD 2, PSA 72.48, QED 0.88
Compound (SMILES): CC(C)c1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIKey: APKUCKKHQWGBDN-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 398.56, ALogP 4.82, HBA 6, HBD 1, PSA 67.77, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2)CC1
InChIKey: KLYMFXCYKWYWOY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 368.48, ALogP 3.03, HBA 4, HBD 2, PSA 56.84, QED 0.74
Compound (SMILES): O=C(c1cc(-c2cccs2)on1)N1CCCCC1
InChIKey: LCIGQGPHUWDYGN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 262.33, ALogP 3.03, HBA 4, HBD 0, PSA 46.34, QED 0.84
Compound (SMILES): CCOc1cccc(-c2nnc3sc(-c4ccc(C)cc4)nn23)c1
InChIKey: ZSUYYEWACNYSEY-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 336.42, ALogP 4.23, HBA 6, HBD 0, PSA 52.31, QED 0.56