lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)n1nc2c(c1NC(=O)c1cc3ccccc3o1)CS(=O)(=O)C2
InChIKey: VWVUTJFIKUQPBR-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 373.43, ALogP 3.07, HBA 6, HBD 1, PSA 94.2, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1C
InChIKey: QPTJRTUVWLFKLF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.42, ALogP 2.67, HBA 6, HBD 1, PSA 73.22, QED 0.56
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(O)n1CCc1ccccc1
InChIKey: ZUWNVVPKBZCDIW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.45, ALogP 2.19, HBA 6, HBD 1, PSA 71.25, QED 0.75
Compound (SMILES): O=C(OCC(=O)N1CCCCCC1)c1ccccc1Br
InChIKey: VOXQHLSXADPBPS-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 340.22, ALogP 3.01, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): O=P(O)(O)CCP(=O)(O)O
InChIKey: XYJLPCAKKYOLGU-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 190.03, ALogP -0.66, HBA 2, HBD 4, PSA 115.06, QED 0.44
Compound (SMILES): C=CCNC(=O)c1c(C(F)(F)F)nn(C)c1Cl
InChIKey: SPYXHVFCXBPTET-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 267.64, ALogP 2.01, HBA 3, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3cnn(C45CC6CC(CC(C6)C4)C5)c3)no2)cc1
InChIKey: MAKRIIJKNQQQED-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 402.5, ALogP 5.02, HBA 5, HBD 1, PSA 72.95, QED 0.66
Compound (SMILES): COc1ccc(N2C(S)=NC(=Nc3ccccc3)C23CCCCC3)cc1
InChIKey: JFYCXLMBPJHXDW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.5, ALogP 5.23, HBA 3, HBD 1, PSA 37.19, QED 0.76
Compound (SMILES): Cc1ccn2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(N(C)C)cc3)nc2c1
InChIKey: PMEHIBZYJRGLIQ-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 400.48, ALogP 4.89, HBA 6, HBD 1, PSA 51.03, QED 0.53
Compound (SMILES): CCS(=O)(=O)n1nc(-c2ccco2)nc1NCc1ccc(C(C)C)cc1
InChIKey: OWTRRNKBRCJETP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.47, ALogP 3.47, HBA 7, HBD 1, PSA 90.02, QED 0.68
Compound (SMILES): CCN(CC)c1nc2ccccc2nc1C(=O)Nc1ccc(C(C)=O)cc1
InChIKey: DNDDIJPHYXJNAE-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 362.43, ALogP 3.93, HBA 5, HBD 1, PSA 75.19, QED 0.67
Compound (SMILES): O=[As](O)(c1cccs1)c1cccs1
InChIKey: VXMFVJCEPAEEOE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 274.2
Compound (SMILES): CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: ZPUVAVVUHAHISG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 406.46, ALogP 1.8, HBA 6, HBD 2, PSA 102.96, QED 0.66
Compound (SMILES): COc1cc2nc(C3CCC3)n(NC(=O)C3CCCC(OC)C3)c(=O)c2cc1OC
InChIKey: KFNHNXJPPJQSFF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.49, ALogP 2.96, HBA 7, HBD 1, PSA 91.68, QED 0.78
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2noc3c2CCCC3)CC1
InChIKey: AOIKJYCTRGYWQG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.86, ALogP 3.48, HBA 4, HBD 0, PSA 49.58, QED 0.82
Compound (SMILES): O=C(CSC1=NC(=O)C(c2ccccc2)C(=O)N1)Nc1ccccc1Cl
InChIKey: YHQPKNAPFIYFKL-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 387.85, ALogP 2.81, HBA 4, HBD 2, PSA 87.63, QED 0.79
Compound (SMILES): CC(C)NC(=O)CSc1nc(N)c(-c2ccccc2)c(O)n1
InChIKey: OIJNGOYADKCFLK-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 318.4, ALogP 2.05, HBA 6, HBD 3, PSA 101.13, QED 0.58
Compound (SMILES): CC(NCC1(N2CCOCC2)CCCCC1)C(=O)N1CCc2ccccc21.O=C(O)C(=O)O
InChIKey: QUSCERSMUSBTKY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.53, ALogP 2.59, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N/CC3CC3)OC(=O)N2C1=O
InChIKey: FCPJODDXCHGKEL-KULLRTCOSA-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 475.55, ALogP 3.12, HBA 6, HBD 0, PSA 96.35, QED 0.61
Compound (SMILES): CCOCc1nnc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])s1
InChIKey: MDBIKXOWYYWEEX-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 368.37, ALogP 2.25, HBA 9, HBD 1, PSA 125.71, QED 0.56
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)N3CCc4ccccc43)ccc21
InChIKey: KOANRCWRVOWUGX-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 469.61, ALogP 3.27, HBA 4, HBD 1, PSA 86.79, QED 0.67
Compound (SMILES): CC1(C)CC(=O)C(CC2=C(N)CC(C)(C)CC2=O)=C(N)C1
InChIKey: BURPXKXNUDLEIV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 290.41, ALogP 2.58, HBA 4, HBD 2, PSA 86.18, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)c2c3c(nc4ccccc24)CCC3)cc1
InChIKey: OCTKFLYJXZSLIG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 318.38, ALogP 3.98, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): O=C(Nc1cccc(-c2cscn2)c1)C1CCN(Cc2ccc(CO)o2)CC1
InChIKey: UFMBOLJUDGMWIP-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 397.5, ALogP 3.75, HBA 6, HBD 2, PSA 78.6, QED 0.66
Compound (SMILES): COc1ccc(-c2csc(-n3ncc(-c4ccccn4)c3N)n2)cc1
InChIKey: SGMFERRGOVXNPY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.42, ALogP 3.65, HBA 7, HBD 1, PSA 78.85, QED 0.61
Compound (SMILES): COc1ccc(C2C(CC(=O)O)=C(O)C(=O)N2c2ccccc2)cc1
InChIKey: GHAMAABQYIMQSA-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 339.35, ALogP 3.07, HBA 4, HBD 2, PSA 87.07, QED 0.87
Compound (SMILES): CCCC(=O)NC(N=C(S)Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl
InChIKey: ULTCHVCSGSYBFV-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 472.83, ALogP 6.41, HBA 4, HBD 3, PSA 78.21, QED 0.14
Compound (SMILES): C=CCn1c2ccccc2c2nnc(S)nc21
InChIKey: DOVCOZLCUCPOIE-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 242.31, ALogP 2.45, HBA 5, HBD 1, PSA 43.6, QED 0.55
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cc2cccs2)sc(C)c1C
InChIKey: XMOHKGKTNFBJNW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.44, ALogP 3.78, HBA 5, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): C#Cc1cccc(NC(=O)Cc2cccs2)c1
InChIKey: KFPKILHZEVBKNN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 241.32, ALogP 2.91, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: OLUZJEUMJOPRPX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.5, ALogP 2.04, HBA 6, HBD 1, PSA 88.18, QED 0.77
Compound (SMILES): CC(=O)Nc1nonc1-c1nc2ccccc2n1CC1CC1
InChIKey: ZTXVFFSMRKHTMB-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 297.32, ALogP 2.45, HBA 6, HBD 1, PSA 85.84, QED 0.8
Compound (SMILES): O=CN1CCN(C[C@H](O)CN2CCCCC2)CC1
InChIKey: GAUYDPLFKRENDX-CYBMUJFWSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 255.36, ALogP -0.39, HBA 4, HBD 1, PSA 47.02, QED 0.68
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(C(C)C(=O)NC3C=CS(=O)(=O)C3)C2=O)cc1
InChIKey: SGWHAYHXHQIDQH-DHDCSXOGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 438.55, ALogP 1.71, HBA 7, HBD 1, PSA 92.78, QED 0.55
Compound (SMILES): NC(=O)[C@@H]1CCCN1Cc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: UFIHEDIYKRVTDZ-NSHDSACASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.31, ALogP 2.21, HBA 5, HBD 1, PSA 85.25, QED 0.92
Compound (SMILES): O=S(=O)(c1ccc(NC(S)=NCc2ccc(F)cc2)cc1)N1CCOCC1
InChIKey: ZLPUHKILNCUFLV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 409.51, ALogP 2.74, HBA 4, HBD 2, PSA 71, QED 0.45
Compound (SMILES): COc1ccc(CNc2oc(COc3ccc(Cl)cc3)nc2C#N)cc1
InChIKey: DDMCGWQYUPQLDX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.81, ALogP 4.4, HBA 6, HBD 1, PSA 80.31, QED 0.66
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)C(C)(C)C)nc2c1
InChIKey: VOJBUAVNRBKOMS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.38, ALogP 3.28, HBA 4, HBD 1, PSA 54.98, QED 0.87
Compound (SMILES): Cn1cc(CNCc2cnc3ccccn23)c(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: DPHOJHQHHHIQCL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 409.49, ALogP 4.82, HBA 6, HBD 1, PSA 56.38, QED 0.42
Compound (SMILES): CC(=O)N(Cc1nc(O)c2c(C)c(C)sc2n1)C1CCCC1
InChIKey: XORIAQSBBXHLIZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.43, ALogP 3.3, HBA 5, HBD 1, PSA 66.32, QED 0.94
Compound (SMILES): CCCCc1nn2c(=O)cc(COC(=O)Cc3ccccc3)nc2s1
InChIKey: HFFDBLQFBWESHI-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 357.44, ALogP 2.78, HBA 7, HBD 0, PSA 73.56, QED 0.61
Compound (SMILES): Cc1cc(OCC(O)CNC(C)(C)C)ccc1Cl.Cl
InChIKey: KUVLKWHCYAMMDQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.79, ALogP 2.78, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)c1
InChIKey: KABUDUYUCFGKFT-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 425.58, ALogP 2.77, HBA 6, HBD 0, PSA 89.34, QED 0.75
Compound (SMILES): CCOC(=O)CN(C(=O)COc1ccc2c(C)cc(=O)oc2c1)c1ccc(OCC)cc1
InChIKey: NKGMJFLDZKVJRR-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 439.46, ALogP 3.48, HBA 7, HBD 0, PSA 95.28, QED 0.37
Compound (SMILES): Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)sc2c1.Cl
InChIKey: FDAWSKYJZLUZMH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 514.72, ALogP 4.77, HBA 6, HBD 0, PSA 73.82, QED 0.43
Compound (SMILES): COc1cccc(C(=O)C2CCCN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)C2)c1
InChIKey: YBTOGCMWWUFSLW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.53, ALogP 3.59, HBA 6, HBD 0, PSA 56.47, QED 0.57
Compound (SMILES): CCCCc1c(C(=O)O)cc(OC)cc1C(=O)O
InChIKey: YCCVZHXWYIJORH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 2.43, HBA 3, HBD 2, PSA 83.83, QED 0.81
Compound (SMILES): CCCc1ccc(OCC(=O)Nc2cc(S(=O)(=O)CC)ccc2O)cc1
InChIKey: BHSDFNVOXBDUAC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.46, ALogP 3.16, HBA 5, HBD 2, PSA 92.7, QED 0.69
Compound (SMILES): Cc1ccc(-c2[nH]ncc2C(=O)c2cccc(F)c2)c(O)c1
InChIKey: QSWPSFMBWXVTRW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 296.3, ALogP 3.46, HBA 3, HBD 2, PSA 65.98, QED 0.73
Compound (SMILES): COc1ccc(CCn2nnnc2C(c2ccccc2)N2CCN(C)CC2)cc1OC.Cl
InChIKey: GHMPPIGXWXLQDP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 422.53, ALogP 2.27, HBA 8, HBD 0, PSA 68.54, QED 0.55
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1
InChIKey: KLWIERVIDPPUJL-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 364.85, ALogP 2.76, HBA 4, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): O=C(NCC1CCCO1)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: UPYVSHQVIJPUAD-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 333.39, ALogP 3.21, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CN(c1ccc(OCc2nnc(-c3ccccc3)o2)cc1)S(=O)(=O)c1ccccc1
InChIKey: FTNZGDPEMBMSRL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.48, ALogP 4.14, HBA 6, HBD 0, PSA 85.53, QED 0.45
Compound (SMILES): Cc1ccccc1-n1c(SCC(=O)N2CCCC2)nnc1-c1ccccn1
InChIKey: OJSOAJFIFFOVNQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 379.49, ALogP 3.35, HBA 6, HBD 0, PSA 63.91, QED 0.64
Compound (SMILES): CCOc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: YXLAZQKEOQGOQZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.49, ALogP 3.83, HBA 6, HBD 1, PSA 118.85, QED 0.39
Compound (SMILES): CCn1cc(C(=O)N2CCc3ccccc32)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: KNMAWZKDFIZAOV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.55, ALogP 3.01, HBA 5, HBD 0, PSA 79.69, QED 0.61
Compound (SMILES): CCCC(=O)OC(=O)CCC
InChIKey: YHASWHZGWUONAO-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 158.2, ALogP 1.66, HBA 3, HBD 0, PSA 43.37, QED 0.46
Compound (SMILES): Nc1cc(S(=O)(=O)c2ccc(O)c(N)c2)ccc1O
InChIKey: KECOIASOKMSRFT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.3, ALogP 1.1, HBA 6, HBD 4, PSA 126.64, QED 0.48
Compound (SMILES): CCc1ccccc1NC(=O)c1nc(-c2ccncc2)no1
InChIKey: JKINXKNKYATOKG-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 294.31, ALogP 2.95, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: KRHCKPJTSLTKIS-RBUKOAKNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.58, ALogP 2.5, HBA 6, HBD 3, PSA 116.56, QED 0.43
Compound (SMILES): FC(F)(F)c1ccc(Cl)c(-n2c(S)nnc2Cc2cccs2)c1
InChIKey: SFGIMRQXAOOZEM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.83, ALogP 4.88, HBA 5, HBD 1, PSA 30.71, QED 0.66
Compound (SMILES): CCCCCCCCCC[n+]1cccc(C(=O)N(CC)CC)c1.[Br-]
InChIKey: VXKAUPVTIGTFJX-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.51, ALogP 4.6, HBA 1, HBD 0, PSA 24.19, QED 0.41
Compound (SMILES): CCOc1ccc(N(Cc2cc3cc(C)ccc3nc2O)C(=O)COC)cc1
InChIKey: PMIOYEUPFRLBBU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 380.44, ALogP 3.83, HBA 5, HBD 1, PSA 71.89, QED 0.67
Compound (SMILES): COc1ccc(OCC(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1
InChIKey: HKTMOIXRQLMGKZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 387.42, ALogP 2.16, HBA 9, HBD 0, PSA 92.02, QED 0.57
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)CC2CC(C)(C)OC2=O)cc1
InChIKey: OMIMSKLWXHHKQM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.41, ALogP 2.54, HBA 4, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): CCn1c(SCC#N)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
InChIKey: UBOLBVLOPOHWKO-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 351.48, ALogP 3.91, HBA 5, HBD 0, PSA 58.68, QED 0.62
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(-c2nnn(CC(=O)N3CCN(C(=O)c4ccco4)CC3)n2)cc1
InChIKey: AYLBICMRYTUFQE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 515.53, ALogP 2.18, HBA 9, HBD 1, PSA 135.69, QED 0.4
Compound (SMILES): C=CCNC(=O)c1nc2ccccc2s1
InChIKey: MWGOHJSNHVPEKK-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 218.28, ALogP 2.21, HBA 3, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): COc1cccc(N2C(=O)N(CC(=O)NCc3cccc(OC)c3OC)c3ccccc3S2(=O)=O)c1
InChIKey: VXBOTCADJYNXMH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 511.56, ALogP 3.16, HBA 7, HBD 1, PSA 114.48, QED 0.49
Compound (SMILES): C=C(Br)Cn1c(CCC)nc2ccccc21
InChIKey: WCYAJOZTTRWQGL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.18, ALogP 3.9, HBA 2, HBD 0, PSA 17.82, QED 0.83
Compound (SMILES): CC(C)=NNC1=NC(=O)C(CC(=O)Nc2cc(Cl)ccc2C)S1
InChIKey: WADHXGKKAQXDRR-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 352.85, ALogP 2.96, HBA 5, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIKey: YKQIFBKOICWIQD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.4, ALogP 1.69, HBA 6, HBD 1, PSA 82.33, QED 0.78
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCCO2
InChIKey: WZDNZUCBCHPRSS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.39, ALogP 3.48, HBA 7, HBD 0, PSA 74.45, QED 0.51
Compound (SMILES): CCN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)nc3)C2=O)CC1
InChIKey: KCQIPBBUUQQWMH-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 355.23, ALogP 1.7, HBA 5, HBD 0, PSA 56.75, QED 0.61
Compound (SMILES): CCn1c(SCC(=O)NCC2CCCO2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: OATQWXDQFBTIMJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 466.63, ALogP 2.62, HBA 7, HBD 1, PSA 93.53, QED 0.6
Compound (SMILES): CC1=Nc2ccc(Br)cc2C(c2ccccc2)N1CC(=O)NN
InChIKey: DDSZTCDLYPIRAN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.25, ALogP 2.89, HBA 4, HBD 2, PSA 70.72, QED 0.49
Compound (SMILES): CN1CCCN(C(=O)CC2(CC(=O)O)CCCCC2)CC1.Cl
InChIKey: FIEFILOZJMHFOV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.41, ALogP 1.97, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): Fc1ccc(CNc2nc3ccccc3n3nnnc23)cc1
InChIKey: XIOBIBPZXNIDDX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 294.29, ALogP 2.42, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): CC1CCN(c2ccc(C=O)o2)CC1
InChIKey: RQILMBASKZCFER-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 193.25, ALogP 2.33, HBA 3, HBD 0, PSA 33.45, QED 0.68
Compound (SMILES): COc1ccc(C2c3ccc(O)cc3Oc3ncn(CCCO)c(=N)c32)cc1OC
InChIKey: VFKGGJGVMFFPGM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.44, ALogP 2.75, HBA 8, HBD 3, PSA 109.82, QED 0.45
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1OC
InChIKey: NXIUXZBNOGSHCZ-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 396.4, ALogP 3.84, HBA 6, HBD 1, PSA 103.84, QED 0.46
Compound (SMILES): CC(C)CC(=O)NC(Oc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIKey: VOYPJSYWOFJREE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.08, ALogP 4.58, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): COCCNC(=O)C(C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIKey: SIDVFICAFOFOBS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.48, ALogP 2.4, HBA 5, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): Cc1c(C(=O)NC2CCCc3ccccc32)oc2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: HMZMDGBRYLJSRY-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 452.58, ALogP 4.72, HBA 4, HBD 1, PSA 79.62, QED 0.62
Compound (SMILES): COc1cc2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cn(CC(C)C)c(=O)c2cc1OC
InChIKey: MHYACDMIBYWRGW-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484, ALogP 4.29, HBA 6, HBD 0, PSA 64.01, QED 0.52
Compound (SMILES): CCOC(=O)CCC(=O)OCC(=O)NC(C)C1CC2CCC1C2
InChIKey: VODHMAGXODGYJX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.41, ALogP 1.81, HBA 5, HBD 1, PSA 81.7, QED 0.69
Compound (SMILES): COc1cc(NC(=O)c2ccc(F)cc2)c(OC)cc1Cl
InChIKey: ATDMQNZKPXYWCL-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 309.72, ALogP 3.75, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC(C)C(C)=O
InChIKey: ZXJQVAYDRXRVAL-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 336.39, ALogP 4.38, HBA 4, HBD 0, PSA 56.51, QED 0.65
Compound (SMILES): CCc1ccc(NC(=O)C(NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)cc1
InChIKey: OVNDTAVBNIEGOK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 452.56, ALogP 3.91, HBA 6, HBD 2, PSA 101.05, QED 0.44
Compound (SMILES): Cn1c(NC(=O)c2ccccc2Br)cc(=O)n(C)c1=O
InChIKey: LNTIQXRRIZQTHU-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.16, ALogP 1.1, HBA 5, HBD 1, PSA 73.1, QED 0.89
Compound (SMILES): O=C(OCc1ccc(C(=O)c2ccccc2)cc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: VBAXDYSEBLFWOH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 460.49, ALogP 5.99, HBA 6, HBD 0, PSA 82.29, QED 0.22
Compound (SMILES): CC1(c2ccc(Cl)cc2)N=C(S)N2C1N=C(S)N2c1ccccc1
InChIKey: BJJGFQPFYFJGRC-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.92, ALogP 4.2, HBA 4, HBD 2, PSA 31.2, QED 0.77
Compound (SMILES): CN=C(S)NNC(=O)c1ccc2c(c1)OCO2
InChIKey: KBGWZRQIWAGLGR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 253.28, ALogP 0.57, HBA 4, HBD 3, PSA 71.95, QED 0.3
Compound (SMILES): O=C1C(C2=NCCCCN2)=C(O)OC1Cc1ccccn1
InChIKey: RHNGUVLVJDGYDM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 287.32, ALogP 1.14, HBA 6, HBD 2, PSA 83.81, QED 0.87
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc2nc(N3CCOCC3)sc2c1
InChIKey: JOLFUFUHRACORN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.45, ALogP 3.69, HBA 5, HBD 1, PSA 54.46, QED 0.78