lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)c2c(Nc3ccccc3)sc(C(=O)c3ccc(F)cc3)c2N)cc1
InChIKey: JRIUTABKNFQHSH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.52, ALogP 5.7, HBA 6, HBD 3, PSA 93.45, QED 0.31
Compound (SMILES): CCc1ccc(NC(=O)C(=O)NCC2CCCO2)cc1
InChIKey: FBHVLJIBDAQWBZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.34, ALogP 1.48, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)C(=N)N21
InChIKey: GGEGUVDQDOFFES-AJUKGGFZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.5, ALogP 3.04, HBA 8, HBD 2, PSA 153.46, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(NC(=O)Nc3ccccc3Cl)cc2)cc1)Nc1ccccc1Cl
InChIKey: YIOOFDZGTGOZSB-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 507.38, ALogP 8.07, HBA 3, HBD 4, PSA 91.49, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccco4)s3)CC2)cc1
InChIKey: OGOJMQMWHIQNJS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.53, ALogP 3.15, HBA 7, HBD 1, PSA 105.4, QED 0.66
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(Cl)cc1
InChIKey: UXPBYKCJSWMRLE-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 317.78, ALogP 2.82, HBA 4, HBD 1, PSA 54.46, QED 0.95
Compound (SMILES): Cc1ccsc1C(=O)Nc1nccs1
InChIKey: HZAGOXGWDWIBJC-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 > 39880 nM (pChEMBL 4.39900016784668)
Descriptors: MW 224.31, ALogP 2.77, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): Cc1cc(C)nc(N/C(=N/C(=O)c2ccccc2C)NCCc2c[nH]c3ccc(Cl)cc23)n1
InChIKey: NJKBNGKUTKHAFT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 460.97, ALogP 4.98, HBA 3, HBD 3, PSA 95.06, QED 0.29
Compound (SMILES): CC(=O)c1ccc(NC(S)=NC(C)CCc2ccccc2)cc1
InChIKey: YFCGOUMIPGYWDE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.46, ALogP 4.61, HBA 2, HBD 2, PSA 41.46, QED 0.35
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccncc2)c1
InChIKey: AMSZXKUCGKVCEJ-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 305.36, ALogP 1.58, HBA 4, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)c(OC)c1
InChIKey: BHOCCBNFBLWWFS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.5, ALogP 5.33, HBA 6, HBD 1, PSA 77.75, QED 0.38
Compound (SMILES): NC(=O)c1ccc(Cn2c(C(=O)c3cc(Cl)c(N)c(Cl)c3)c3ccccc3[n+]2[O-])cc1
InChIKey: JTQUVNYBARHTSQ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 10833 nM (pChEMBL 4.960000038146973)
Descriptors: MW 455.3, ALogP 3.54, HBA 5, HBD 2, PSA 118.05, QED 0.21
Compound (SMILES): c1ccc(CSc2nnc3c(n2)OC(c2ccco2)Nc2ccccc2-3)cc1
InChIKey: HFHPROZOMGSVJC-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.45, ALogP 4.93, HBA 7, HBD 1, PSA 73.07, QED 0.5
Compound (SMILES): O[C@@H](COc1cccc2ccccc12)CN1CCOCC1
InChIKey: CGTJUMFMARLZOY-OAHLLOKOSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.36, ALogP 1.91, HBA 4, HBD 1, PSA 41.93, QED 0.91
Compound (SMILES): O=C(c1nnc(Cc2ccc(Cl)cc2)o1)N1CCc2ccccc2C1
InChIKey: ONUODZZNIWJRGB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.81, ALogP 3.51, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): O=C(CSc1ncnc2c1cnn2-c1ccccc1Cl)N1CCN(C(=O)c2ccco2)CC1
InChIKey: XGUXPTUHDNCLKO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 482.95, ALogP 3.14, HBA 8, HBD 0, PSA 97.36, QED 0.32
Compound (SMILES): Cc1nc(Nc2ccccc2)sc1C
InChIKey: VEUBKVMWGDELMW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 204.3, ALogP 3.5, HBA 3, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): CN1CCN(c2oc(Cc3cccc4ccccc34)nc2C#N)CC1
InChIKey: BVWOZQHOGWHNMV-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 332.41, ALogP 3.04, HBA 5, HBD 0, PSA 56.3, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1ccc2ccccc2n1
InChIKey: YCMBEPVEXUGHKC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.72, ALogP 3.54, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccccc3F)sc2n1
InChIKey: MQGJROYFUJOZMF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.55, ALogP 4.42, HBA 7, HBD 1, PSA 74.25, QED 0.48
Compound (SMILES): Cc1cc2c(c(=O)o1)C1(C(=O)N(CC(=O)O)c3ccccc31)C(C#N)=C(N)O2
InChIKey: PVPRKBSYYSVKMA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.33, ALogP 0.75, HBA 7, HBD 2, PSA 146.86, QED 0.78
Compound (SMILES): Oc1ccccc1C(Nc1nccs1)c1ccc2cccnc2c1O
InChIKey: VMIMNLFMPPMDIV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 349.42, ALogP 4.3, HBA 6, HBD 3, PSA 78.27, QED 0.51
Compound (SMILES): CCN1C(=O)/C(=C/Nc2ccccc2)SC1=S
InChIKey: PXBJDLPPRXOBIZ-NTMALXAHSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 264.38, ALogP 2.82, HBA 4, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): Cc1nn(CCC#N)c(N)c1C1(O)C(=O)Nc2c(Cl)cc(Cl)cc21
InChIKey: AJUSSBWBBDZUPX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.21, ALogP 2.18, HBA 6, HBD 3, PSA 116.96, QED 0.77
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: OLKGQFJZKSFYKF-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 393.9, ALogP 5.61, HBA 3, HBD 2, PSA 57.78, QED 0.43
Compound (SMILES): CCOC(=O)CSc1nc2cc(OCC)ccc2cc1C#N
InChIKey: SIUOYCWDFMYYFD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 316.38, ALogP 3.16, HBA 6, HBD 0, PSA 72.21, QED 0.6
Compound (SMILES): COc1ccc(OC)c(C2Nc3nc4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)c1
InChIKey: OPVSAEQTOOVKEQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.56, ALogP 5.71, HBA 6, HBD 2, PSA 77.41, QED 0.39
Compound (SMILES): O=C(NCC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCC1)c1ccco1)c1ccco1
InChIKey: TWMRRLWGXPDAJN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.51, ALogP 3.43, HBA 5, HBD 2, PSA 104.79, QED 0.52
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)csc1-c1ccccc1
InChIKey: PRNOOINXYPYYPJ-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 293.39, ALogP 4.98, HBA 2, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): N#CC1=C2SCN(c3ccccc3)CN2C(=O)CC1c1ccccc1Cl
InChIKey: ALOUOICPOXTRCA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.89, ALogP 4.56, HBA 4, HBD 0, PSA 47.34, QED 0.76
Compound (SMILES): CCC1(C)Cc2c(sc3nc(SC)nc(S)c23)CO1
InChIKey: DWGYWSRWBNSTPT-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1867 nM (pChEMBL 5.730000019073486)
Descriptors: MW 312.49, ALogP 3.94, HBA 6, HBD 1, PSA 35.01, QED 0.39
Compound (SMILES): CCOC(=O)c1c(NC(=O)COc2ccc(OC)cc2)sc(C(=O)N(CC)CC)c1C
InChIKey: XVHHJWJMQUIINA-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 448.54, ALogP 3.74, HBA 7, HBD 1, PSA 94.17, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2c(-c3ccccc3)noc2C)cc1
InChIKey: FSSWHIRKCWZLKL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.42, ALogP 3.44, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(CCN1CCOCC1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(Cl)c1
InChIKey: AUEJPRJQJFGIST-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 497.08, ALogP 5.36, HBA 5, HBD 0, PSA 49.85, QED 0.56
Compound (SMILES): COc1cc(NC(=O)c2cc3sccc3n2C)cc(OC)c1
InChIKey: INMDLCIVIMPGRT-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 316.38, ALogP 3.51, HBA 5, HBD 1, PSA 52.49, QED 0.8
Compound (SMILES): CC(C)OCCCn1c(-c2ccc(Br)cc2)cnc1S
InChIKey: OBEZPQOXWFRTMX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.3, ALogP 4.42, HBA 4, HBD 1, PSA 27.05, QED 0.61
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnc4n3C(C)(C)Cc3ccccc3-4)CC2)cc1
InChIKey: IQGJXXFHXHMOSV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.61, ALogP 3.69, HBA 7, HBD 0, PSA 63.49, QED 0.54
Compound (SMILES): O=C1CSC(c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1Cc1ccco1
InChIKey: YJDJTIQDXLHPCZ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 469.52, ALogP 5.01, HBA 7, HBD 0, PSA 81.48, QED 0.34
Compound (SMILES): COc1ccc(CCNc2nnc(Sc3nnnn3-c3ccccc3)s2)cc1OC
InChIKey: XYIXYHAKSFPGJW-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 441.54, ALogP 3.34, HBA 11, HBD 1, PSA 99.87, QED 0.42
Compound (SMILES): Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Br)c2)n1
InChIKey: YLSIILOMVBDIGA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.28, ALogP 2.04, HBA 7, HBD 1, PSA 90.5, QED 0.54
Compound (SMILES): CCOC(=O)C(=NC(C)C)NNc1cc(Cl)ccc1Cl
InChIKey: IMODJZTZWFKYHY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.2, ALogP 3.28, HBA 4, HBD 2, PSA 62.72, QED 0.39
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1
InChIKey: NOXSIHCPYGBFGD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.45, ALogP 3.99, HBA 5, HBD 0, PSA 76.57, QED 0.37
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O.Cl
InChIKey: VPSRQEHTHIMDQM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): Cc1nnc(NC(=O)c2oc3c(ccc4ccccc43)c2C)s1
InChIKey: ALHMAOFLZSVAGD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.38, ALogP 4.31, HBA 5, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): COc1ccc2nc(NC(=O)c3nc(S(=O)(=O)Cc4ccccc4)ncc3Cl)sc2c1
InChIKey: FHLWMONSLWJZIF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.95, ALogP 3.97, HBA 8, HBD 1, PSA 111.14, QED 0.42
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccco2)c1
InChIKey: MRSQLBQHVAOSHR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 350.37, ALogP 4.18, HBA 4, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): Cc1cccc(N2CCN(S(=O)(=O)c3cccc4nonc34)CC2C)c1
InChIKey: ZPFCISSLDFOVAT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.45, ALogP 2.43, HBA 6, HBD 0, PSA 79.54, QED 0.7
Compound (SMILES): COCCCNc1oc(/C=C/c2cc(OC)c(OC)c(OC)c2)nc1C#N
InChIKey: LPBORNDLDKJJSK-VOTSOKGWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.41, ALogP 3.19, HBA 8, HBD 1, PSA 98.77, QED 0.63
Compound (SMILES): COc1ccc(OCC#CCN2CC(C)OC(C)C2)cc1.O=C(O)C(=O)O
InChIKey: PEXAQDXNVGFYCF-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 289.38, ALogP 2.19, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): Cn1c(SC/C=C/c2ccccc2)nnc1-c1ccco1
InChIKey: NBVQVSJFKKHTMX-RMKNXTFCSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.38, ALogP 3.88, HBA 5, HBD 0, PSA 43.85, QED 0.67
Compound (SMILES): O=C(CN=C(S)N(Cc1ccccc1)Cc1ccccc1F)NCCc1ccc(Cl)cc1
InChIKey: JQLQKFSSOLSGNM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 470.01, ALogP 5.13, HBA 2, HBD 2, PSA 44.7, QED 0.26
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)NCc1ccco1
InChIKey: MJIQDEIRWMRZCB-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 395.44, ALogP 3.04, HBA 7, HBD 1, PSA 90.27, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(C3CC3)nc3sc(C)c(C)c23)no1
InChIKey: BBCXLCYIGWUMGA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 374.49, ALogP 4.21, HBA 7, HBD 1, PSA 80.91, QED 0.53
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIKey: MDBCIBLTTDAACM-PDGQHHTCSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 366.42, ALogP 3.22, HBA 5, HBD 0, PSA 62.99, QED 0.6
Compound (SMILES): COC(=O)c1cc(CSc2nnc(NC3CCCCC3)s2)oc1C
InChIKey: SNUWAUWLIUQQKR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.5, ALogP 4.26, HBA 8, HBD 1, PSA 77.25, QED 0.6
Compound (SMILES): C(=C\c1ccccc1)\CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: XFBDGHFDKJITGC-RAXLEYEMSA-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 412.58, ALogP 5.12, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): CCC(C)NC(=O)CN=C(S)N(Cc1ccc(F)cc1)C1CCCCC1
InChIKey: IPGJKNBTHQBWMJ-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 379.55, ALogP 4.16, HBA 2, HBD 2, PSA 44.7, QED 0.42
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1
InChIKey: JTTGNYXHYBHPNP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 473.33, ALogP 6.67, HBA 4, HBD 1, PSA 64.36, QED 0.32
Compound (SMILES): O=C(C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: JWXVFBFXDQXOAN-JTHBVZDNSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.55, ALogP 2.78, HBA 5, HBD 1, PSA 62.24, QED 0.63
Compound (SMILES): CCC(=O)N1N=C(c2ccc(NS(=O)(=O)CC)cc2)CC1c1ccc(C)cc1
InChIKey: FHOFKOVWCIEFRX-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.52, ALogP 3.84, HBA 4, HBD 1, PSA 78.84, QED 0.8
Compound (SMILES): COCC(C)NCc1cccc2ccccc12.O=C(O)C(=O)O
InChIKey: NKIIDLKFSBRNSA-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 229.32, ALogP 2.96, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)cc(CN(Cc1ccc3c(c1)OCO3)S(=O)(=O)c1ccccc1)c1nnnn12
InChIKey: WEEKBZNPOOTESH-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 487.54, ALogP 3.71, HBA 8, HBD 0, PSA 98.92, QED 0.36
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1
InChIKey: CHUTVANWJDALHK-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: O15294
Assay: Inhibition Assay: 384-well plates (Costar #3654) were filled using a liquid handling robot with 20 uL of a mixture of 50 nM of a fluorescein-linked UDP-GlcNAc analog (see Gross et al, 2003), 1-2 uM sOGT, and buffer (20 mM potassium phosphate, pH=7.4 with 500 uM tris(hydroxypropyl)phosphine). The 1249 compound library was serially diluted in DMSO from the 5 mg/ml plates fivefold 3 times, such that 4 different concentrations of compounds were prepared. Compound libraries of the 4 concentrations in duplicated were then transferred to the assay plates using a 100 nL pin array, resulting in a final compound concentration of 25 ug/mL or 70 uM at the highest of the four concentrations, assuming an average compound MW of 350. Using a Perkin Elmer Envision microplate reader, the sample was excited at 480 nm in the vertical plane, and simultaneous emission intensity (535 nm) of the vertical and horizontal polarization planes was measured.
Measurement: Kd = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 463.56, ALogP 3.85, HBA 4, HBD 3, PSA 104.37, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)cc1C
InChIKey: ZFOIIQNSTQJETN-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 420.58, ALogP 5.39, HBA 5, HBD 1, PSA 58.12, QED 0.39
Compound (SMILES): CCc1ccc(NCc2nc(O)c3ccccc3n2)cc1
InChIKey: ADIICRZHCKZPKX-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 279.34, ALogP 3.51, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): Cc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1
InChIKey: YHVNUGKGFXDSLF-FOCLMDBBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.5, ALogP 5.34, HBA 4, HBD 1, PSA 55.4, QED 0.43
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1cc(=O)c2ccccc2o1
InChIKey: CAPHGJRHWJXXBC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.32, ALogP 2.21, HBA 5, HBD 2, PSA 102.4, QED 0.77
Compound (SMILES): O=S(=O)(c1cc(-c2nc3ccccc3s2)ccc1Cl)N1CCOCC1
InChIKey: NYXYHPRZFYDJRU-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.91, ALogP 3.64, HBA 5, HBD 0, PSA 59.5, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)CSc2ncnc3c2oc2ccccc23)c1
InChIKey: YOCMGFNXMSXRSF-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 365.41, ALogP 4.12, HBA 6, HBD 1, PSA 77.25, QED 0.42
Compound (SMILES): Nc1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1
InChIKey: FYCNIDATRLICSP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 243.7, ALogP 3.47, HBA 2, HBD 2, PSA 54.7, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCCCCC3)o2)cc1
InChIKey: PJDIAMGQJPDHPD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.46, ALogP 3.58, HBA 4, HBD 0, PSA 67.59, QED 0.83
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccc(F)cc3)nc3cnc(OC)nc32)c1
InChIKey: GMOWEVWIDPUNFM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.39, ALogP 3.06, HBA 7, HBD 0, PSA 79.13, QED 0.52
Compound (SMILES): COc1cccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1
InChIKey: NJNSENJNQOYRFC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.36, ALogP 4.73, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1
InChIKey: COAMXIDSUAIWJL-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6064 nM (pChEMBL 5.21999979019165)
Descriptors: MW 425.47, ALogP 2.13, HBA 5, HBD 2, PSA 122.71, QED 0.66
Compound (SMILES): O=C(c1ccncc1)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: YSAKEIKMVFJIPU-MHZLTWQESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.55, ALogP 4.8, HBA 3, HBD 0, PSA 36.44, QED 0.62
Compound (SMILES): CCSc1nnc(NC(=O)c2cc(C)oc2C)s1
InChIKey: ROLGUTPQTGPFGL-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 283.38, ALogP 3.11, HBA 6, HBD 1, PSA 68.02, QED 0.69
Compound (SMILES): COCCCn1c(-c2cccs2)nc2nc3ccccc3nc21
InChIKey: NRDZVCCEUMHWPU-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 324.41, ALogP 3.74, HBA 6, HBD 0, PSA 52.83, QED 0.52
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nnc(-c2cccc(Cl)c2)o1
InChIKey: SLWLUEDQCYOSPZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.89, ALogP 4.27, HBA 5, HBD 0, PSA 59.23, QED 0.74
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)N1CCc3ccccc31)n2C
InChIKey: BRUDHDCGYVQCOP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 498.61, ALogP 2.67, HBA 7, HBD 0, PSA 101.81, QED 0.42
Compound (SMILES): CN(C(=O)c1ccccc1)c1nc2ccccc2s1
InChIKey: HZIHROTYRLKEHQ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 268.34, ALogP 3.57, HBA 3, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: HNOPXLIOVUGRIS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.45, ALogP 3.17, HBA 8, HBD 1, PSA 124.53, QED 0.42
Compound (SMILES): O=C(CN1C(=O)CCC1=O)Nc1nc(-c2cccs2)cs1
InChIKey: BMMQNMVPEKDFMH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 321.38, ALogP 1.96, HBA 6, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): O=C1NC(=O)N(c2cccc3ccccc23)C(=O)/C1=C/NCc1ccc2c(c1)OCO2
InChIKey: DAXYWNLPFOMPRH-SFQUDFHCSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 415.41, ALogP 2.83, HBA 6, HBD 2, PSA 96.97, QED 0.5
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)C2CC2)c1
InChIKey: USMAMDKJSMYYBV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 234.32, ALogP 2.22, HBA 2, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): Cc1ccc(-n2c(C)cc3c2CCCC3=O)cc1
InChIKey: RWILEQZAPCYZJL-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 239.32, ALogP 3.61, HBA 2, HBD 0, PSA 22, QED 0.74