lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(NC(=S)NC(=O)c2ccccc2F)ccc1NC(=O)c1cccs1
InChIKey: HVJFGURIZZJNFK-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 429.5, ALogP 4.27, HBA 5, HBD 3, PSA 79.46, QED 0.53
Compound (SMILES): CCc1nnc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)s1
InChIKey: DKELKMQNSSEVBM-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.46, ALogP 4.21, HBA 6, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1
InChIKey: NCJQKGAMIKLLJP-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 437.5, ALogP 3.28, HBA 6, HBD 2, PSA 92.89, QED 0.58
Compound (SMILES): CN1/C(=C\C(=O)c2cccnc2)Sc2ccccc21
InChIKey: GIPJCFAHAXFZET-OQLLNIDSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 268.34, ALogP 3.35, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): CCC(c1nnc(SCC(=O)Nc2nnc(-c3ccccc3)o2)o1)N(C)C
InChIKey: HHKODPGQVZDKJM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 388.45, ALogP 2.86, HBA 9, HBD 1, PSA 110.18, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: JYNGOOSRWKANQM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 498.95, ALogP 3.65, HBA 7, HBD 2, PSA 119.39, QED 0.42
Compound (SMILES): CCSC1=NCCN1S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: RHTRHCCLRYQCJS-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 327.43, ALogP 1.76, HBA 5, HBD 1, PSA 78.84, QED 0.91
Compound (SMILES): Cc1csc(NC(=O)COCC(=O)O)c1-c1nc2ccccc2s1
InChIKey: PDNQAICCZHPLFL-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 17130 nM (pChEMBL 4.769999980926514)
Descriptors: MW 362.43, ALogP 3.37, HBA 6, HBD 2, PSA 88.52, QED 0.7
Compound (SMILES): OCc1cn(-c2ccccc2)nn1
InChIKey: UBFOXHGJGFQOFV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 175.19, ALogP 0.76, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): CC1CCN(C(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)CC1
InChIKey: DIOLCYXJHXLDMX-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 331.42, ALogP 1.61, HBA 6, HBD 0, PSA 73.02, QED 0.84
Compound (SMILES): COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: ZJTSYYRVMQIOTN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 482.51, ALogP 2.97, HBA 7, HBD 2, PSA 96.13, QED 0.5
Compound (SMILES): O=C(NNc1nc2c(F)cccc2s1)c1ccc(F)cc1
InChIKey: SKOWDZXXNBZAFI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.31, ALogP 3.33, HBA 4, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2c(C)[nH]c(C(=O)OCC)c2C)cc1
InChIKey: MGZKOQQEWZCQOA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.39, ALogP 3.24, HBA 5, HBD 2, PSA 97.49, QED 0.77
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(C(=O)CCc4ccccn4)C3)ccc2c1
InChIKey: VPVJRVWCHZULAI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.49, ALogP 4.3, HBA 4, HBD 0, PSA 59.5, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c(C)cccc3cc2C#N)no1
InChIKey: TYPYMKANCJARFQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.39, ALogP 3.44, HBA 6, HBD 1, PSA 91.81, QED 0.73
Compound (SMILES): Cc1ccc2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc2c1
InChIKey: GNQXSGMBDVUTOI-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 418.52, ALogP 3.98, HBA 6, HBD 1, PSA 78.25, QED 0.63
Compound (SMILES): O=C(CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2c(c1)OCO2
InChIKey: LBDLOHYNNFRLSD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.38, ALogP 2.51, HBA 6, HBD 1, PSA 88.18, QED 0.68
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(C3CCCCC3)n2N)c(OC)c1
InChIKey: TXIMJJFQPQZBJG-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 376.48, ALogP 3.03, HBA 8, HBD 1, PSA 92.26, QED 0.45
Compound (SMILES): CC(=O)C1=C(NCCc2c(C)[nH]c3ccc(C)cc23)CC(c2ccccc2)CC1=O
InChIKey: QXGYKXWFAPHPGA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.52, ALogP 4.91, HBA 3, HBD 2, PSA 61.96, QED 0.58
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: WAUBPIYCKFHHSE-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 331.79, ALogP 3.9, HBA 5, HBD 2, PSA 79.8, QED 0.76
Compound (SMILES): Cc1ccc2nc(O)c(CNC(C)(C)C)cc2c1
InChIKey: HOZUKIFSZBTIBO-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 244.34, ALogP 3.14, HBA 3, HBD 2, PSA 45.15, QED 0.85
Compound (SMILES): COc1cccc(-c2noc(-c3ccc(Br)o3)n2)c1
InChIKey: UNBQJKNRUZDGIP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.13, ALogP 3.77, HBA 5, HBD 0, PSA 61.29, QED 0.73
Compound (SMILES): Nc1nn(-c2ccccc2)c(N)c1N=Nc1ccccc1F
InChIKey: WERYBLQJNJVGPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.31, ALogP 3.59, HBA 6, HBD 2, PSA 94.58, QED 0.72
Compound (SMILES): COc1ccc(CNC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIKey: AJFDOWZKGXBNBX-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 354.33, ALogP 4.04, HBA 3, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): COc1cccc(/C=C2\C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)c1
InChIKey: LWJYCGCUKJOZSM-JCMHNJIXSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.42, ALogP 4.73, HBA 3, HBD 0, PSA 46.61, QED 0.5
Compound (SMILES): N#CCCn1nnc2ccccc21
InChIKey: ANMOBWUFLHVUBF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 172.19, ALogP 1.34, HBA 4, HBD 0, PSA 54.5, QED 0.69
Compound (SMILES): COc1ccc(C(C(C(=O)c2cccs2)N2CCOCC2)N2CCOCC2)cc1OC
InChIKey: AUNVLATUOFSGJT-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 446.57, ALogP 2.72, HBA 8, HBD 0, PSA 60.47, QED 0.58
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1ccc(F)cc1
InChIKey: XXDAXGKPCUCYLG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 256.23, ALogP 3.3, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): CCOc1cccc(-c2nnc3sc(COc4ccccc4)nn23)c1
InChIKey: JMRZHSPRCJICDL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.42, ALogP 3.83, HBA 7, HBD 0, PSA 61.54, QED 0.53
Compound (SMILES): CCCOc1cccc(-c2cc(C(=O)NN)c3ccccc3n2)c1
InChIKey: APXMTYYQEZNMLA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.38, ALogP 3.29, HBA 4, HBD 2, PSA 77.24, QED 0.43
Compound (SMILES): COC(=O)/C=C(\C)NC(=O)c1ccccc1Cl
InChIKey: ATIAANMRWNEEQL-BQYQJAHWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.69, ALogP 2.15, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CN(C(=S)NC(=O)c1ccc(Cl)cc1)C1CCCCC1
InChIKey: GLZUBTVQVDFHLM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 310.85, ALogP 3.62, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1cccc(CN2CCCC(C(=O)c3ccc4c5c(cccc35)CC4)C2)n1
InChIKey: DESFKVDNHFKWMY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.5, ALogP 4.74, HBA 3, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): COC(=O)c1scc2c(O)cc(C(F)(F)F)nc12
InChIKey: DFQIXQDYVCVGCQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 277.22, ALogP 2.81, HBA 5, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): COCCn1nnnc1CN(CCc1ccccc1)Cc1cc2ccc(C)cc2nc1O
InChIKey: DILNJUBBTOUFLB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.53, ALogP 3.13, HBA 8, HBD 1, PSA 89.19, QED 0.41
Compound (SMILES): CC(=O)Nc1nnc(SCc2ccc(C(=O)Nc3ccccc3F)cc2)s1
InChIKey: JZPAWLZCTWNGFX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 402.48, ALogP 4.18, HBA 6, HBD 2, PSA 83.98, QED 0.48
Compound (SMILES): CN=C(S)N=C(Nc1ccc(C)cc1)c1ccccc1
InChIKey: ZXOVWKOWNPZRJA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.4, ALogP 3.77, HBA 1, HBD 2, PSA 36.75, QED 0.49
Compound (SMILES): Cc1ccc2cc(CCNC(=O)Cc3cccs3)c(O)nc2c1
InChIKey: ZXKYUSAMQABWHG-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 326.42, ALogP 3.21, HBA 4, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)OC1c1ccc(C(C)C)cc1
InChIKey: RHILRVWOEPWGFF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.41, ALogP 4.36, HBA 3, HBD 0, PSA 41.9, QED 0.84
Compound (SMILES): CCOc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCCCC2)cc1
InChIKey: LUJYZPMMUPIBNN-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 387.52, ALogP 2.61, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): CC1CN(C)C(C)c2c1oc1ccc(N)cc21.O=C(O)/C=C/C(=O)O
InChIKey: JCHMIIDLAIEDAB-WLHGVMLRSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  841.3 nM (pChEMBL 6.074999809265137)
Descriptors: MW 230.31, ALogP 3.12, HBA 3, HBD 1, PSA 42.4, QED 0.71
Compound (SMILES): COc1c(Cl)ccc(Cl)c1C(=O)OCC(=O)O
InChIKey: WRVBUUCSPHUBTJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 279.07, ALogP 2.24, HBA 4, HBD 1, PSA 72.83, QED 0.86
Compound (SMILES): COc1ccc(OC)c(Nc2nc(C3CC3)nc3c2nnn3Cc2ccccc2)c1
InChIKey: GEEHBSHCCPGWMN-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 402.46, ALogP 3.91, HBA 8, HBD 1, PSA 86.98, QED 0.5
Compound (SMILES): COC(=O)c1ccc(NC(=O)CNc2ccccc2)cc1
InChIKey: QRROGIIHIYVZOH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.31, ALogP 2.52, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): CC(C)c1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1
InChIKey: UIOJEXKUHMUQHC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.44, ALogP 3.84, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): COC(=O)Cc1ccc(NC(S)=NCc2ccc(Cl)cc2)cc1
InChIKey: DSPWVCGIKQASHI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.86, ALogP 3.95, HBA 3, HBD 2, PSA 50.69, QED 0.37
Compound (SMILES): Cc1c(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)oc2ccccc12
InChIKey: ATZFJFSDKLYBSV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 413.43, ALogP 1.88, HBA 9, HBD 1, PSA 126.53, QED 0.48
Compound (SMILES): CCCCNC(=O)Nc1nc2ccc(CC)cc2s1
InChIKey: ODKUBIXEWFXQQU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.39, ALogP 3.78, HBA 3, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): C=CCNC(=O)CNS(=O)(=O)c1ccc(F)cc1
InChIKey: WRFKHGBVCGAMIB-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 272.3, ALogP 0.41, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): O=C(Oc1cccc(-n2cnnn2)c1)C1CCCCC1
InChIKey: KAHBFRKDOORWSI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.31, ALogP 2.15, HBA 6, HBD 0, PSA 69.9, QED 0.63
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1ccccc1)n1nnc2ccccc21
InChIKey: CYQKPQNCLCVFKT-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  4425.48 nM (pChEMBL 5.354000091552734)
Descriptors: MW 365.4, ALogP 3.97, HBA 6, HBD 0, PSA 65.6, QED 0.49
Compound (SMILES): Cc1ccc(NC2=NS(=O)(=O)c3cc(F)ccc3S2)cc1
InChIKey: DBLSKRQNGDNNNQ-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 322.39, ALogP 3.4, HBA 4, HBD 1, PSA 58.53, QED 0.87
Compound (SMILES): CCOc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)NCC(C)C)cc1
InChIKey: WKSZIBZOOSVTRT-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 419.32, ALogP 4.49, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): CCc1ccccc1Nc1nc(N)nc(CSCC(=O)c2cc(C)n(C)c2C)n1
InChIKey: DROCWLIKRIOXJZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.55, ALogP 3.83, HBA 8, HBD 2, PSA 98.72, QED 0.54
Compound (SMILES): O=C(CSc1nc(O)c2cnn(-c3ccccc3)c2n1)N1CCOCC1
InChIKey: GQCKZCMWWWRYBV-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 371.42, ALogP 1.47, HBA 8, HBD 1, PSA 93.37, QED 0.55
Compound (SMILES): Cc1ccccc1N(C)S(=O)(=O)c1ccc2ncc(C(=O)NCC3CCCO3)c(O)c2c1
InChIKey: FXJLWLDIEQRBNW-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 455.54, ALogP 2.98, HBA 6, HBD 2, PSA 108.83, QED 0.59
Compound (SMILES): O=C1N(CC(=O)N2CCc3ccccc32)CCN1Cc1ccc(Cl)cc1
InChIKey: MVGHZDGEOYWKBY-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 369.85, ALogP 3.17, HBA 2, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(C)=O)nc1-2
InChIKey: BOLXNUKGWDVNGT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.32, ALogP 2.68, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): CCSc1nnc(Nc2ccc(C)cc2)s1
InChIKey: OXVCEOSBVBUNKV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.38, ALogP 3.7, HBA 5, HBD 1, PSA 37.81, QED 0.84
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc(N)c(-c3ccccc3)c(O)n2)cc1
InChIKey: MHYOXBRNAAZZPQ-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 396.47, ALogP 3.56, HBA 7, HBD 3, PSA 110.36, QED 0.41
Compound (SMILES): CCOc1ccc(NC(=O)CCCn2c(=S)[nH]c3ccsc3c2=O)cc1
InChIKey: AJNXCWFIJALVSX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.5, ALogP 3.94, HBA 6, HBD 2, PSA 76.12, QED 0.6
Compound (SMILES): CCn1c(=O)cc(C(F)(F)F)[nH]c1=S
InChIKey: PADFNIWMMUOKTB-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 224.21, ALogP 1.94, HBA 3, HBD 1, PSA 37.79, QED 0.74
Compound (SMILES): COc1ccccc1-c1c(C)oc2cc(OC(=O)c3ccco3)ccc2c1=O
InChIKey: ZUHNSEPBGTTZQI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 376.36, ALogP 4.59, HBA 6, HBD 0, PSA 78.88, QED 0.38
Compound (SMILES): CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1
InChIKey: DHAGYOGZERECTJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 382.51, ALogP 3.67, HBA 7, HBD 0, PSA 52.71, QED 0.48
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1csc(NC(=O)CSCCO)n1
InChIKey: ITNXGHDUSCXABR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.47, ALogP 3.26, HBA 5, HBD 3, PSA 78.01, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2
InChIKey: RLWFTZZYRRWERH-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 463.54, ALogP 2.09, HBA 7, HBD 2, PSA 121.88, QED 0.63
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)C(Sc1ccccc1)c1ccccc1
InChIKey: CKPQQFHSOGQYLA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.45, ALogP 5.38, HBA 4, HBD 1, PSA 72.24, QED 0.36
Compound (SMILES): CCn1cc(C(=O)Nc2ccc(-n3cnnn3)c(OC)c2)c(=O)c2ccc(C)nc21
InChIKey: ZOOWBHNOPXCIBD-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 405.42, ALogP 1.96, HBA 9, HBD 1, PSA 116.82, QED 0.54
Compound (SMILES): CC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])o3)c2C#N)C1
InChIKey: HNCBLYGQFOIUEM-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 360.35, ALogP 2.28, HBA 7, HBD 1, PSA 129.48, QED 0.66
Compound (SMILES): CCCCCNCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: YBMQPRPNGHLDAJ-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.44, ALogP 4.68, HBA 3, HBD 3, PSA 70.23, QED 0.53
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)C2c2ccccc2[N+](=O)[O-])cc1
InChIKey: SECHALKBMBKLAD-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 474.47, ALogP 4.79, HBA 7, HBD 1, PSA 119.21, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCOc2ccc(F)cc2)CC1
InChIKey: GTWFZIQZWKDHQG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C000
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP1 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2071, AID2092]
Measurement: IC50 = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 386.51, ALogP 4.6, HBA 4, HBD 0, PSA 24.94, QED 0.56
Compound (SMILES): COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccco1
InChIKey: AJIYPQQWLOFUGX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 497.58, ALogP 3.26, HBA 8, HBD 3, PSA 153.78, QED 0.43
Compound (SMILES): CCN1CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: YJBPEKQUOSYKGV-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 325.39, ALogP 0.49, HBA 5, HBD 1, PSA 78.95, QED 0.87
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])cc3)nc2c1
InChIKey: XLACTZXXNUXZGQ-WJDWOHSUSA-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 = 2423 nM (pChEMBL 5.619999885559082)
Descriptors: MW 464.4, ALogP 6.65, HBA 5, HBD 1, PSA 104.84, QED 0.2
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Br)o1
InChIKey: CIKJNLYXGYBAPI-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 423.25, ALogP 2.89, HBA 6, HBD 2, PSA 114.19, QED 0.65
Compound (SMILES): CC12CCC(=O)N1C(C(=O)OCC(=O)Nc1sccc1C#N)CS2
InChIKey: IAXAZVQDORVJKO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 14398.2 nM (pChEMBL 4.840000152587891)
Descriptors: MW 365.44, ALogP 1.56, HBA 7, HBD 1, PSA 99.5, QED 0.81
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)C1CCCN(C2CCN(CCc3ccccc3)CC2)C1
InChIKey: OBXAQYFZXPBRKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.55, ALogP 4.02, HBA 5, HBD 0, PSA 42.01, QED 0.66
Compound (SMILES): COc1ccc(C(=O)O)c(OC)n1
InChIKey: SDJQZCSCHUIITF-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 183.16, ALogP 0.8, HBA 4, HBD 1, PSA 68.65, QED 0.75
Compound (SMILES): COc1cccc(OCc2cc(C(=O)N(C)Cc3nccn3C)no2)c1
InChIKey: SRYWJROJKBEVRZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.38, ALogP 2.27, HBA 7, HBD 0, PSA 82.62, QED 0.65
Compound (SMILES): Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-]
InChIKey: GKHFASZRZGVHRT-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that allosterically potentiate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2227, AID2246]
Measurement: EC50  190 nM (pChEMBL 6.7210001945495605)
Descriptors: MW 222.25, ALogP 0.59, HBA 5, HBD 2, PSA 84.43, QED 0.43
Compound (SMILES): CCc1cccc(CC)c1N=C([S-])/C(=C(\O)c1ccc(Cl)s1)[n+]1ccccc1
InChIKey: DLWHASPDCNHWPN-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 429.01, ALogP 5.97, HBA 4, HBD 1, PSA 36.47, QED 0.17
Compound (SMILES): COc1ccc(NC2=NC(=O)/C(=C/c3ccc(O)c(OC)c3)S2)cc1
InChIKey: NKPNQUGCYMLOHH-YBEGLDIGSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.4, ALogP 3.49, HBA 6, HBD 2, PSA 80.15, QED 0.82
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChIKey: LAPXHZKZQZQERG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.5, ALogP 2.99, HBA 7, HBD 1, PSA 103.4, QED 0.64
Compound (SMILES): c1ccc(Nc2cccc3c(Nc4ccccc4)cccc23)cc1
InChIKey: GEHFKQUFZVTGAM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.4, ALogP 6.33, HBA 2, HBD 2, PSA 24.06, QED 0.46
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1
InChIKey: HMNVCTLPNUWCPO-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 272.31, ALogP 1.89, HBA 5, HBD 0, PSA 62.51, QED 0.62