lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NCc2ccccc2Cl)cc1
InChIKey: BBTISSBFBMGXGA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.87, ALogP 2.89, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): CC(C)(C)CC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
InChIKey: BLBWJDCJZROASU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 384.55, ALogP 3.38, HBA 7, HBD 2, PSA 83.98, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2C)cc1[N+](=O)[O-]
InChIKey: WLOBIKJUNBYPDB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.36, ALogP 2.47, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): COc1ccc2c(CC(=O)OCC(=O)Nc3sc4c(c3C#N)CCC(C)C4)coc2c1
InChIKey: AYUGRVDJVGJBDL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.51, ALogP 4.22, HBA 7, HBD 1, PSA 101.56, QED 0.58
Compound (SMILES): O=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)/C1=C/NN1CCCCCC1
InChIKey: DFBPQRDACLHYPY-RVDMUPIBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.46, ALogP 1.83, HBA 5, HBD 2, PSA 64.68, QED 0.48
Compound (SMILES): Cc1nc(NC(=O)COC(=O)C(NC(=O)c2ccco2)C(C)C)c(Cl)cc1Cl
InChIKey: OHLNZCWBKREKPR-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 428.27, ALogP 3.23, HBA 6, HBD 2, PSA 110.53, QED 0.66
Compound (SMILES): CC(C)OC(=O)CSc1n[nH]c(-c2cccnc2)n1
InChIKey: WXZAEBWRTYVRRS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.34, ALogP 1.91, HBA 6, HBD 1, PSA 80.76, QED 0.66
Compound (SMILES): Nc1[nH]cnc2nc(SCCc3ccccc3)nc1-2
InChIKey: BVIPAPIEARDVLI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.35, ALogP 2.22, HBA 5, HBD 2, PSA 80.48, QED 0.71
Compound (SMILES): Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCSCC2)cc1
InChIKey: KVVOJXFKKJUPJS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.47, ALogP 3, HBA 6, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)NCC(=O)OC(C)(C)C)cc1
InChIKey: MFRQDVASFLITHO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.43, ALogP 1.91, HBA 7, HBD 3, PSA 139.48, QED 0.59
Compound (SMILES): CSc1nnc2ccc(-c3ccccn3)nn12
InChIKey: HTZZGYVXYFOCPP-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 243.29, ALogP 1.91, HBA 6, HBD 0, PSA 55.97, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)cc1OC
InChIKey: LPEUDECWYKGQSK-ONNFQVAWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.49, ALogP 4.5, HBA 6, HBD 1, PSA 59.92, QED 0.59
Compound (SMILES): Cn1c(SCc2c(F)cccc2Cl)nc2c(c1=O)SCC2
InChIKey: IGQDDGBPQUBHFV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.85, ALogP 3.51, HBA 5, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2nc3ccccc3n2C1c1ccccc1
InChIKey: QWTWYRCZPUSJKB-HTXNQAPBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.39, ALogP 4.54, HBA 5, HBD 1, PSA 59.64, QED 0.72
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCOCC3)cccc12
InChIKey: BMPMMAGFHGAYLM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 320.41, ALogP 1.93, HBA 4, HBD 0, PSA 49.85, QED 0.87
Compound (SMILES): COc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)C2=O)c1
InChIKey: UMWKECNWLQGLGP-WQLSENKSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.35, ALogP 2.33, HBA 7, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): COc1ccc(Nc2ncc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc23)cc1
InChIKey: HIKAZOMISGCQRE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.48, ALogP 3.97, HBA 6, HBD 1, PSA 72.92, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1
InChIKey: VCSNQZGUMMNBJW-SFHVURJKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.52, ALogP 3.99, HBA 7, HBD 1, PSA 111.39, QED 0.57
Compound (SMILES): COc1ccccc1C1CC(c2ccccc2)Nc2ncnn21
InChIKey: IMAZCCKGMHERPG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 3.43, HBA 5, HBD 1, PSA 51.97, QED 0.81
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12
InChIKey: DXMGLLMYIKNFJL-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 398.49, ALogP 3.49, HBA 7, HBD 1, PSA 101.47, QED 0.79
Compound (SMILES): CC1CCCCN1CCn1cnc2c3ccccc3nc-2c1O
InChIKey: GBSVIOCOLDTUTQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.4, ALogP 3.12, HBA 5, HBD 1, PSA 54.18, QED 0.81
Compound (SMILES): COc1cccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)c1
InChIKey: HZRVEOJTZWRRTQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.44, ALogP 2.87, HBA 5, HBD 0, PSA 58.97, QED 0.86
Compound (SMILES): CCc1nc(SCC(=O)NNC(=O)C(C)C)c2ccccc2n1
InChIKey: RANCGPUEMGNWHP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.43, ALogP 2.09, HBA 5, HBD 2, PSA 83.98, QED 0.5
Compound (SMILES): Cn1c(C(=O)NCCN2CCCCCC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: LGNCXAFZGQXOJZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.49, ALogP 2.64, HBA 5, HBD 1, PSA 59.27, QED 0.76
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1c1ccc(OC)cc1
InChIKey: MAWIFHIWFBKKPU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 507.56, ALogP 4.38, HBA 9, HBD 0, PSA 99.21, QED 0.38
Compound (SMILES): CCOCCn1c(CN2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LBOVTWKJRKTBQC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.44, ALogP 0.46, HBA 8, HBD 0, PSA 74.29, QED 0.71
Compound (SMILES): COC(=O)Cn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: VARFPAFYNBDAST-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 444.47, ALogP 0.07, HBA 10, HBD 0, PSA 94.6, QED 0.51
Compound (SMILES): O=C(O)CC(CC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1ccccc1
InChIKey: GHAINZBBGUFURP-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 417.39, ALogP 4.48, HBA 4, HBD 2, PSA 84.22, QED 0.59
Compound (SMILES): COc1cc(C(=O)N2CCN(c3ccc(C)cc3C)CC2)cc(OC)c1OC
InChIKey: DUKVGVACMPFMCR-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 384.48, ALogP 3.29, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3c(cc2C#N)C(=O)CCC3)c1
InChIKey: DCOYJAHNTIMGED-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 478.98, ALogP 3.11, HBA 7, HBD 1, PSA 120.23, QED 0.63
Compound (SMILES): O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N1CCCC1
InChIKey: PRSBEULKOIGSMW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.4, ALogP 2.86, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): Cc1ccc(N(CC(O)CN(C)C)S(=O)(=O)c2ccccc2)cc1.Cl
InChIKey: PDMGPUIUTBWLHA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.47, ALogP 2.11, HBA 4, HBD 1, PSA 60.85, QED 0.83
Compound (SMILES): Cc1ccc(-c2nnc(N(C)C(=O)c3ccncc3)s2)cn1
InChIKey: FHCPDJZTULYJOP-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 311.37, ALogP 2.58, HBA 6, HBD 0, PSA 71.87, QED 0.74
Compound (SMILES): Fc1cccc(NCc2cn3ccccc3n2)c1
InChIKey: GVMHVUWEQLFKAJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 241.27, ALogP 3.09, HBA 3, HBD 1, PSA 29.33, QED 0.76
Compound (SMILES): Cc1ccnc(NC(c2ccsc2)c2ccc3ccc(C)nc3c2O)c1
InChIKey: YTLGWADVUKISIA-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 361.47, ALogP 5.22, HBA 5, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): CC1=C(Cl)C2=NS(=O)(=O)CCN2C=C1Cl
InChIKey: KMEXIKPMKHWFMT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.14, ALogP 1.64, HBA 3, HBD 0, PSA 49.74, QED 0.67
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NCCc1ccccn1
InChIKey: HXCHPKVCNIAEPC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.83, ALogP 3.79, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)c1ccco1
InChIKey: HPPAPDPGFXUTLQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.12, ALogP 3.52, HBA 2, HBD 1, PSA 42.24, QED 0.93
Compound (SMILES): COc1ccc(-n2ncc3c(N4CCC(C)CC4)ncnc32)cc1
InChIKey: WKGBBISQZMLDOJ-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 323.4, ALogP 3.06, HBA 6, HBD 0, PSA 56.07, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(OC(C)C)cc1
InChIKey: KEHQSVKKPGGFDW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.5, ALogP 4.51, HBA 7, HBD 1, PSA 81.41, QED 0.53
Compound (SMILES): CCCCc1ccc(NC(=O)COc2ccc(C(=O)Nc3ccccc3OCC)cc2)cc1
InChIKey: FLKLDMSOWVGRJX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.55, ALogP 5.7, HBA 4, HBD 2, PSA 76.66, QED 0.4
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1Br
InChIKey: NPTZSEVMQXDFAA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.15, ALogP 3.07, HBA 5, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)C1(C)CC(=O)N=C2C=CC=CN21
InChIKey: MVYXOCUPLWEESU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.51, ALogP 2.86, HBA 4, HBD 1, PSA 82.08, QED 0.79
Compound (SMILES): O=C1CC(N2CCN(c3ccccc3Cl)CC2)C(=O)N1c1cccc(F)c1
InChIKey: KWWYLBZSERMXHT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.84, ALogP 2.93, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): COc1cc(C(=O)n2nc(C)cc2C)ccc1O
InChIKey: YRCJQSOMTKRNQO-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50  11793.11 nM (pChEMBL 4.927999973297119)
Descriptors: MW 246.27, ALogP 1.9, HBA 5, HBD 1, PSA 64.35, QED 0.88
Compound (SMILES): O=C(NC(=S)N1CCN(Cc2ccccc2)CC1)c1cccnc1
InChIKey: ZDDZQOIQZVWQJT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.45, ALogP 1.91, HBA 4, HBD 1, PSA 48.47, QED 0.87
Compound (SMILES): Oc1ccc(N=Nc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1
InChIKey: DHNYBJUMWGIDCH-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 299.72, ALogP 4.25, HBA 5, HBD 2, PSA 86.52, QED 0.71
Compound (SMILES): CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)C1CCCC1
InChIKey: GXBYHRROYRRNNI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 395.57, ALogP 3.69, HBA 4, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): COc1ccccc1NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21
InChIKey: UBVWAVKEYZNABO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.42, ALogP 1.84, HBA 5, HBD 1, PSA 92.78, QED 0.88
Compound (SMILES): CN(c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)S(C)(=O)=O
InChIKey: NYRAKNRMGPCMCG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.48, ALogP 2.04, HBA 4, HBD 0, PSA 60.93, QED 0.82
Compound (SMILES): COc1ccccc1NC(=O)/C(C#N)=C/c1cccnc1
InChIKey: PTOXTDNQLOCTAW-UKTHLTGXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.3, ALogP 2.64, HBA 4, HBD 1, PSA 75.01, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)c2ccc(O)cc2)cc1C
InChIKey: BGZODRAEVZEVJD-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 226.28, ALogP 3.24, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): COc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1OC
InChIKey: SVEZBECVWLMTGK-JLHYYAGUSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.32, ALogP 2.92, HBA 4, HBD 1, PSA 64.63, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nn1c(-c2cccs2)nc2ccccc2c1=O
InChIKey: XCDLGGSRMPUCTM-FMIVXFBMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.88, ALogP 4.56, HBA 5, HBD 1, PSA 63.99, QED 0.5
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)COc2ccc(C)c(C)c2)n1
InChIKey: PSMIYNHCZUCUOZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.42, ALogP 2.88, HBA 6, HBD 1, PSA 77.52, QED 0.78
Compound (SMILES): OCC1(CCOc2ccccc2)CCN(CC2=Cc3cc(Cl)ccc3OC2)CC1
InChIKey: VWDKYMHHRGVWMZ-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 413.95, ALogP 4.66, HBA 4, HBD 1, PSA 41.93, QED 0.72
Compound (SMILES): O=C(O)CCCCCNC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: ALLDSSCVVDYGHF-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 308.33, ALogP 2.22, HBA 4, HBD 3, PSA 96.89, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)c(C)c1
InChIKey: LCMJWXXEEMUGQV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.51, ALogP 3.15, HBA 5, HBD 1, PSA 92.78, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)CC1
InChIKey: RENTZPQPWMKHOY-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 421.52, ALogP 1.84, HBA 5, HBD 0, PSA 87.23, QED 0.74
Compound (SMILES): CC(C)C1NC(=S)N(Cc2ccccc2)C1=O
InChIKey: MQHSXBDUDDFZEO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.35, ALogP 1.93, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2nc[nH]n2)c1C
InChIKey: WAIVUXZSUUXAEM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.38, ALogP 1.84, HBA 6, HBD 1, PSA 72.8, QED 0.62
Compound (SMILES): CCCC(=O)NNC(=O)CCC(=O)NCc1ccccc1
InChIKey: QZWCWQMGSKTLOK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.35, ALogP 1.03, HBA 3, HBD 3, PSA 87.3, QED 0.66
Compound (SMILES): C/C(=C\c1ccccc1)C(=O)NCCc1ccccc1
InChIKey: IMTDZBSTUUVQJV-CCEZHUSRSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.36, ALogP 3.45, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIKey: TZYAYGKKNNRCHG-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 456.53, ALogP 1.39, HBA 8, HBD 1, PSA 119.31, QED 0.57
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)ccc12
InChIKey: UDRHFNRSTDRFOP-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 416.46, ALogP 2.37, HBA 6, HBD 1, PSA 105.92, QED 0.62
Compound (SMILES): Cc1cc(N(CN2CCCC2=O)C(=O)c2ccc(OC(C)C)cc2)no1
InChIKey: MIECLOQKZKAUPX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.41, ALogP 3, HBA 5, HBD 0, PSA 75.88, QED 0.79
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NN=C(S)Nc3ccc(C)cc3)ccc21
InChIKey: KLMWVZZMXRKVEB-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 367.48, ALogP 3.72, HBA 4, HBD 3, PSA 71.31, QED 0.28
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1ccc2c(c1)ncn2C1CCCCC1
InChIKey: DPKKLXXMJXOPOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.48, ALogP 3.28, HBA 4, HBD 1, PSA 67.23, QED 0.8
Compound (SMILES): COc1ccccc1CNC(=O)CNCC1CCCO1.O=C(O)C(=O)O
InChIKey: WGSOHGSYHZTVCW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 278.35, ALogP 1.08, HBA 4, HBD 2, PSA 59.59, QED 0.78
Compound (SMILES): S=C(NCc1ccco1)Nc1cc(Cl)c(Cl)cc1Cl
InChIKey: CNXBWQVOWLRYBI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.64, ALogP 4.73, HBA 2, HBD 2, PSA 37.2, QED 0.63
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)N3CCc4ccccc4C3)CC2)c1.O=C(O)C(=O)O
InChIKey: YWNFAONLTNWERT-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 427.57, ALogP 2.19, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)C(Cc3ccccc3)n3cccc3)CC2)c1
InChIKey: ZINNRMKUSWYWQW-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 387.53, ALogP 4.24, HBA 3, HBD 0, PSA 28.48, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)c(C)nc3ccccc32)cc1
InChIKey: DKRHFPJKCKKASY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.35, ALogP 2.65, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): Cc1cc2n(n1)C(c1ccc(O)cc1)Nc1ccccc1-2
InChIKey: CKGOKJIATFRGOS-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 277.33, ALogP 3.54, HBA 4, HBD 2, PSA 50.08, QED 0.72
Compound (SMILES): C[C@@]12CCC=C[C@H]1[C@H](c1ccc(/C=C/c3ccccc3)cc1F)N(Cc1ccccc1)C2=O
InChIKey: ODWPOIWZPBWHQI-URJHXMFISA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.56, ALogP 7.05, HBA 1, HBD 0, PSA 20.31, QED 0.31
Compound (SMILES): COCCCNCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: RIERINLQMRNOGE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 285.39, ALogP 3.36, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: WAGSNGAAVIQZMM-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 4369.53 nM (pChEMBL 5.360000133514404)
Descriptors: MW 514.38, ALogP 4.03, HBA 5, HBD 0, PSA 70.58, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NCCCn2ccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: CDGMJSSKRJFZOY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.94, ALogP 5.05, HBA 6, HBD 1, PSA 60.04, QED 0.45
Compound (SMILES): Cc1ccc(-c2nc(Nc3cccc(C)c3)sc2CC(=O)O)cc1
InChIKey: XXJFRMNDHWGRLM-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 338.43, ALogP 4.8, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): CCc1cc2c(O)nc(COC)nc2s1
InChIKey: QNNATMHKQPPYLH-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 224.28, ALogP 2.11, HBA 5, HBD 1, PSA 55.24, QED 0.87
Compound (SMILES): COc1ccc(OC)c(-n2c(SCC(=O)N3CCc4ccccc43)nc3c(c2=O)SCC3)c1
InChIKey: GKKUKLUXDXGITG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 481.6, ALogP 3.58, HBA 8, HBD 0, PSA 73.66, QED 0.39
Compound (SMILES): CCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: XMFCLLLAVVNUDO-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 487.56, ALogP 3.63, HBA 9, HBD 0, PSA 100.81, QED 0.35
Compound (SMILES): FC(F)(F)c1cnc(NN=C(S)Nc2cccnc2)c(Cl)c1
InChIKey: LHEHXSBYOLGIHQ-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 347.75, ALogP 3.87, HBA 4, HBD 3, PSA 62.2, QED 0.34
Compound (SMILES): Cc1ccc(P(=Nc2ccccc2)(N2CCOCC2)N2CCOCC2)o1
InChIKey: PVNWKKHHOJYZMI-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 375.41, ALogP 3.24, HBA 4, HBD 0, PSA 50.44, QED 0.77
Compound (SMILES): COc1cc(OC)nc(NC(=O)CCl)n1
InChIKey: AGRYLYMACWBTSA-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 231.64, ALogP 0.67, HBA 5, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): COc1ccc(Cc2nnc(S)n2C)cc1Br
InChIKey: JFEBTANALIHFDD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.21, ALogP 2.47, HBA 5, HBD 1, PSA 39.94, QED 0.88
Compound (SMILES): Cc1ccc2cc(CN(CC3CCCO3)C(=O)NC3CCCCC3)c(O)nc2c1C
InChIKey: HHPMRQAEAYGOQV-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 411.55, ALogP 4.58, HBA 4, HBD 2, PSA 74.69, QED 0.76
Compound (SMILES): Cc1cc(C)n(-c2nncn2NC(=O)c2ccc(Cl)cc2O)n1
InChIKey: NYSJNJJHDCQQON-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.75, ALogP 1.82, HBA 7, HBD 2, PSA 97.86, QED 0.76
Compound (SMILES): O=C(NCCc1ccccc1)C1CCC(Cn2c(=O)c3ccccc3n(Cc3cccnc3)c2=O)CC1
InChIKey: XKUSFNQBUJPHOC-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 496.61, ALogP 3.77, HBA 6, HBD 1, PSA 85.99, QED 0.4
Compound (SMILES): CN1C(=O)c2cccc3c(N(C)C)ccc(c23)C1=O
InChIKey: UZGRZBNVWDDNAK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.29, ALogP 2.13, HBA 3, HBD 0, PSA 40.62, QED 0.73