lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)C(F)(F)C1=CC(c2cccs2)=NCCN1
InChIKey: JTNAWMBIIDYPGB-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 278.27, ALogP 2.92, HBA 3, HBD 1, PSA 24.39, QED 0.84
Compound (SMILES): CC(C)OC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N
InChIKey: ITVDYLHXQXSRMF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.45, ALogP 3.18, HBA 8, HBD 1, PSA 112.79, QED 0.64
Compound (SMILES): O=C(NC1CCCC1)C(c1ccsc1)N(Cc1ccco1)C(=O)Cc1cccs1
InChIKey: CDQOAKSOJDBCLO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.58, ALogP 4.77, HBA 5, HBD 1, PSA 62.55, QED 0.56
Compound (SMILES): COc1cccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1OC
InChIKey: JVHIGVJTQLMJKV-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 350.3, ALogP 4.44, HBA 5, HBD 0, PSA 57.38, QED 0.7
Compound (SMILES): N=C(Nc1ccc(I)cc1)NC1C2CC3CC(C2)CC1C3
InChIKey: UUKPIWYXWLJPJF-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.29, ALogP 4.05, HBA 1, HBD 3, PSA 47.91, QED 0.4
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)c(=O)n(C)c1=O
InChIKey: FCISRAPUIYKLPK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 431.53, ALogP 2.12, HBA 8, HBD 1, PSA 113.39, QED 0.52
Compound (SMILES): COc1ccc(C2=NOC(C(=O)NCc3ccco3)C2)cc1OC
InChIKey: GULDYMSUWKUQQR-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 330.34, ALogP 2.11, HBA 6, HBD 1, PSA 82.29, QED 0.88
Compound (SMILES): O=C(CC1N=C2c3ccccc3N=C(SCc3ccccc3Cl)N2C1=O)NCc1ccco1
InChIKey: DXCPGADHNHUGFH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 478.96, ALogP 4.53, HBA 6, HBD 1, PSA 87.27, QED 0.56
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1CCCO1
InChIKey: UKHMZCMKHPHFOT-LURJTMIESA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 205.22, ALogP 0.72, HBA 6, HBD 1, PSA 78.85, QED 0.74
Compound (SMILES): O=C(NCc1ccco1)c1sc2cccc(F)c2c1Cl
InChIKey: VRTDEXKIRBVQDA-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 309.75, ALogP 4.22, HBA 3, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): Cc1ccc(-n2c(S)nnc2CC#N)c(C)c1
InChIKey: SCUVZSJUIHLTPT-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 244.32, ALogP 2.24, HBA 5, HBD 1, PSA 54.5, QED 0.82
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3cccc(OC)c3)c(C(=O)Nc3cccc(C)c3C)c2N)cc1
InChIKey: IMDDFIBDDCKFBF-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 501.61, ALogP 6.19, HBA 7, HBD 3, PSA 102.68, QED 0.25
Compound (SMILES): CC(=O)c1ccc(NC(=O)N2CCN(c3ccc(C)cc3)C(C)C2)cc1
InChIKey: VYBPQWXSCMCXGK-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 351.45, ALogP 3.94, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCCC3=CCCCC3)c3cccc1c23
InChIKey: FAJNFVMYDGDHHY-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 356.45, ALogP 3.57, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccc(Cl)cc1Cl
InChIKey: JYYQAILVCFGHGN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.25, ALogP 5.17, HBA 4, HBD 1, PSA 68.02, QED 0.67
Compound (SMILES): Cc1ccc(-c2noc(CCCc3ccccc3)n2)cc1
InChIKey: YMVLRXDOIJZERM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.36, ALogP 4.22, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): COC(=O)N1C(/C=C/c2ccc3c(c2)OCO3)=Cc2ccccc2C1CC(C)=O
InChIKey: ROEHQZPCHKHHIC-VQHVLOKHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 391.42, ALogP 4.57, HBA 5, HBD 0, PSA 65.07, QED 0.76
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CSC(=S)N2CC(C)CC(C)C2)n1
InChIKey: YGMKXVKSOHULFY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 418.59, ALogP 3.7, HBA 8, HBD 2, PSA 89.19, QED 0.71
Compound (SMILES): Nc1cc2c(cc1O)CCCC2
InChIKey: PYACPVPEDYPRRB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 163.22, ALogP 1.85, HBA 2, HBD 2, PSA 46.25, QED 0.45
Compound (SMILES): COc1ccccc1CNN.Cl
InChIKey: HCXYCIDOBGBSGY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 152.2, ALogP 0.66, HBA 3, HBD 2, PSA 47.28, QED 0.49
Compound (SMILES): COc1ccc2cc(C(=O)NCc3ccccc3)[nH]c2c1.Cl
InChIKey: NEVYOYVQLVUTQS-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 1004.7 nM (pChEMBL 6)
Descriptors: MW 280.33, ALogP 3.11, HBA 2, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccco2)c1
InChIKey: ANHMDHKCVHBAES-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.43, ALogP 1.66, HBA 5, HBD 2, PSA 91.65, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)c(C)c1
InChIKey: JMJRXSPCAVVLNF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.49, ALogP 5.63, HBA 6, HBD 1, PSA 73.34, QED 0.37
Compound (SMILES): COc1ccccc1NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: CRSGXKGHSDPRGQ-SFHVURJKSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.48, ALogP 3.74, HBA 5, HBD 2, PSA 85.89, QED 0.7
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(Nc3ccc(C)cc3)s2)o1
InChIKey: FYTUBQLVXXMYPB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.45, ALogP 4.26, HBA 8, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): CCN(CC)CCN(Cc1cc2cc3c(cc2nc1O)OCO3)C(S)=NC
InChIKey: HQPZNRLUAUQUOJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 390.51, ALogP 2.73, HBA 6, HBD 2, PSA 70.42, QED 0.43
Compound (SMILES): O=P(Nc1cccc(Cl)c1)(Oc1ccccc1)Oc1ccccc1
InChIKey: UUAMTSUZPHSPON-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 = 8583.67 nM (pChEMBL 5.070000171661377)
Descriptors: MW 359.75, ALogP 6.02, HBA 3, HBD 1, PSA 47.56, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(C(=O)COC(=O)C2CCCCC2)c(F)c1
InChIKey: BZXYLGYIIUAAPM-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.35, ALogP 3.09, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): C=CCN1C(=O)/C(=C\c2ccc(N3CCOCC3)o2)C(=O)NC1=S
InChIKey: SBXLJMZGFABDDD-BENRWUELSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.4, ALogP 0.93, HBA 6, HBD 1, PSA 75.02, QED 0.38
Compound (SMILES): COc1ccc(CCNc2nc3c(-c4cccc(C)c4)nnn3c3ccccc23)cc1OC
InChIKey: BAYABUFJZJKJLA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 439.52, ALogP 4.92, HBA 7, HBD 1, PSA 73.57, QED 0.39
Compound (SMILES): COc1ccc(-c2nn(CCC(=O)O)cc2CCC(=O)O)cc1
InChIKey: WRQOUZFFKJRFGI-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 318.33, ALogP 2.05, HBA 5, HBD 2, PSA 101.65, QED 0.77
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1N
InChIKey: XFOFNRPAKUBICP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.31, ALogP 2.22, HBA 6, HBD 1, PSA 83.03, QED 0.8
Compound (SMILES): Cl.c1ccc(-c2nnc(CN3CCCCC3)o2)cc1
InChIKey: WFHRCVMEYOOBGA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 243.31, ALogP 2.72, HBA 4, HBD 0, PSA 42.16, QED 0.83
Compound (SMILES): Cc1cc(C(=O)OCC(=O)NCCCN2CCCC2=O)c2ccccc2n1
InChIKey: PVYAYVQZXVKBBX-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.42, ALogP 1.83, HBA 5, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)cc1
InChIKey: CRKPXCKCXNGEJK-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 357.84, ALogP 4.03, HBA 4, HBD 1, PSA 60.06, QED 0.75
Compound (SMILES): COc1ccc(OCCCn2ccnc2)cc1.Cl
InChIKey: MLWOAYAGNOYZAL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 232.28, ALogP 2.36, HBA 4, HBD 0, PSA 36.28, QED 0.72
Compound (SMILES): Cc1ccc(C2C(=O)N(C3CCCC3)CC(=O)N2CC2COc3ccccc3O2)cc1
InChIKey: ZEKUXLFHIUELLN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.51, ALogP 3.49, HBA 4, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c(OC)c1
InChIKey: SXOZQAOZAGONHV-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 465.49, ALogP 2.64, HBA 9, HBD 0, PSA 83.52, QED 0.45
Compound (SMILES): CCCCCOc1ccc(CSC(=N)N)cc1[N+](=O)[O-].Cl
InChIKey: TVPWTNUFTPUBSC-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 297.38, ALogP 3.29, HBA 5, HBD 2, PSA 102.24, QED 0.25
Compound (SMILES): CN(C)/C=C/C(=O)/C=C/c1ccc(Cl)cc1
InChIKey: QUKRUPURRGVIDX-CPSCNVPRSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 235.71, ALogP 3, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Clc1ccc(Cc2noc(CN3CCN(c4ccccc4)CC3)n2)c(Cl)c1
InChIKey: UIKNSVONJHBJHH-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 403.31, ALogP 4.29, HBA 5, HBD 0, PSA 45.4, QED 0.64
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: ROUDOCUQXBGNCQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 323.37, ALogP 2.51, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): COc1ccccc1-c1c(NC(=O)C(C)C)n(C)c2ccccc2c1=O
InChIKey: WITCPHUEQLJCKH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 350.42, ALogP 3.81, HBA 4, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)N(C)C3CCCCC3)o2)cc(OC)c1OC
InChIKey: VXDLXMJIVBAWNY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.52, ALogP 3.65, HBA 8, HBD 0, PSA 86.92, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: KDSDJHCADIOBMU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.51, ALogP 3.5, HBA 3, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): Cc1cccc(N(Cc2cc3ccc(C)cc3nc2O)S(=O)(=O)c2ccccc2)c1
InChIKey: WOLADPBVOAACHI-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 6506.4 nM (pChEMBL 5.190000057220459)
Descriptors: MW 418.52, ALogP 4.95, HBA 4, HBD 1, PSA 70.5, QED 0.5
Compound (SMILES): [C-]#[N+]/C(C#N)=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: MKUVGSJPVXTADZ-JYRVWZFOSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.39, ALogP 4.77, HBA 2, HBD 1, PSA 48.38, QED 0.6
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1nc(CCc2ccccc2)n[nH]1
InChIKey: FUKDJYZJQBVODU-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.12, ALogP 5, HBA 4, HBD 1, PSA 78.95, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccccn1
InChIKey: XNLPFNCVGWZZLP-RMKNXTFCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.29, ALogP 2.32, HBA 4, HBD 1, PSA 85.13, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: CPKADVGGEYVDQP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.36, ALogP 4.09, HBA 6, HBD 1, PSA 84.42, QED 0.61
Compound (SMILES): Cc1sc(NC(=O)CSc2nnc(C(C)C)n2C)c(C#N)c1C
InChIKey: IKWKFZMCHJLITB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 349.49, ALogP 3.22, HBA 7, HBD 1, PSA 83.6, QED 0.84
Compound (SMILES): Cl.O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: BGGNELSCYMBLFJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.97, ALogP 1.97, HBA 5, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): CCOC(=O)CSc1nc(NCc2ccco2)c2ccccc2n1
InChIKey: JUPBXLYPONKWKR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 343.41, ALogP 3.49, HBA 7, HBD 1, PSA 77.25, QED 0.4
Compound (SMILES): COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)COc1ccccc1OC
InChIKey: SGVQMNCRPHCKGL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.46, ALogP 4.72, HBA 6, HBD 2, PSA 99.03, QED 0.41
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]nc2-c2ccc(F)cc2)CC1
InChIKey: MISJSONIEDURRL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.87, ALogP 4.35, HBA 3, HBD 2, PSA 52.15, QED 0.7
Compound (SMILES): COc1cccc(NC(=O)CN2C(=O)NC(C)(CC(C)C)C2=O)c1
InChIKey: IUWRWOYULQGFBK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 333.39, ALogP 1.99, HBA 4, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): COC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)C1
InChIKey: PJIXQSSNWHGPIX-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 263.34, ALogP 2.56, HBA 3, HBD 0, PSA 46.61, QED 0.58
Compound (SMILES): CCCCCCCC(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIKey: XXSUFTPTOGSXPB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.81, ALogP 3.92, HBA 4, HBD 3, PSA 101.29, QED 0.29
Compound (SMILES): CCn1c(SCC(=O)Nc2nc3c(s2)CCCC3)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: HWMWDZAOQLKNEI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.55, ALogP 1.52, HBA 10, HBD 1, PSA 103.81, QED 0.61
Compound (SMILES): CC(C)Cc1nc2oc3c(N4CCN(CCO)CC4)ncnc3c2c2c1CCCC2
InChIKey: HGGMUJQISMOGSR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.53, ALogP 2.96, HBA 7, HBD 1, PSA 78.52, QED 0.69
Compound (SMILES): c1ccc2oc(-c3ccc4[nH]cnc4c3)nc2c1
InChIKey: XPLZCBAQKAMBHT-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 235.25, ALogP 3.37, HBA 3, HBD 1, PSA 54.71, QED 0.55
Compound (SMILES): C=CCNCCCCOc1ccc(OCc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: TVNLGPSJSIOPSJ-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 311.43, ALogP 4.2, HBA 3, HBD 1, PSA 30.49, QED 0.5
Compound (SMILES): Cc1ccc2nc3sc(C(=O)Nc4c(C)nc(O)nc4O)c(N)c3cc2c1
InChIKey: VOVSYQFVBNZHSO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.42, ALogP 3.1, HBA 8, HBD 4, PSA 134.25, QED 0.42
Compound (SMILES): Cn1nnnc1SCC(=O)c1ccc(Br)s1
InChIKey: PLANROOUDKIAAH-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 319.21, ALogP 2.01, HBA 7, HBD 0, PSA 60.67, QED 0.64
Compound (SMILES): CC(=O)Oc1ccc(C(=O)NCCc2ccccc2)cc1
InChIKey: DTEQKVYORJRXBL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 283.33, ALogP 2.58, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CC(C)(C)N1C(=O)c2ccc(C(=O)Nc3ccc(O)cc3)cc2C1=O
InChIKey: BAZNRKJZCFJTKZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 338.36, ALogP 3.04, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): O=C1CC(c2ccco2)CC(=O)C1=CNc1ccc(Br)cc1
InChIKey: YTANZYMMQWYPOS-UVTDQMKNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.21, ALogP 4.05, HBA 4, HBD 1, PSA 59.31, QED 0.66
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: CUZUMLPKUCJULM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.43, ALogP 2.94, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): Cc1cc(OCC(O)CN2CCN(C)CC2)ccc1C(C)C.Cl
InChIKey: IGHSXAOCAXFQEG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 306.45, ALogP 2.11, HBA 4, HBD 1, PSA 35.94, QED 0.87
Compound (SMILES): O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccccc2F)C(C(F)(F)F)(C(F)(F)F)N1
InChIKey: LWXLHBOXVJLIFB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.22, ALogP 2.12, HBA 4, HBD 3, PSA 95.99, QED 0.63
Compound (SMILES): Cc1ccccc1NCc1ccc(O)c2ncccc12
InChIKey: KQYZVYHKUWPULP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.33, ALogP 3.86, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)sc2c1
InChIKey: HPWBNQMWNITKQZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.47, ALogP 5.35, HBA 4, HBD 1, PSA 59.06, QED 0.49
Compound (SMILES): Cc1c(OC(C)C(=O)NCc2ccncc2)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: XUPBKGGXGGQWRQ-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 392.46, ALogP 3.46, HBA 5, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): Cc1ccc(C2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1
InChIKey: FTALPZNDGBOUPU-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 464.56, ALogP 3.69, HBA 6, HBD 1, PSA 79.31, QED 0.6
Compound (SMILES): CCN1CC(CN(C)Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)CC1=O
InChIKey: GALBNDDZZRPHSV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.43, ALogP 3.97, HBA 4, HBD 0, PSA 49.58, QED 0.74
Compound (SMILES): COc1ccc(-n2cc(CNCCCn3ccnc3)c(-c3ccccc3Cl)n2)cc1
InChIKey: XQPZUGBRDVZFDJ-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 421.93, ALogP 4.58, HBA 6, HBD 1, PSA 56.9, QED 0.4
Compound (SMILES): Cc1ccc2c(c1)COc1c3ccc(C(=O)N4CCCCC4)cc3nn1-2
InChIKey: ZWMMGEHPHPZRKC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 347.42, ALogP 3.85, HBA 4, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2cccs2)cc1
InChIKey: ULQBFWAFHAYSPN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.5, ALogP 4.63, HBA 6, HBD 1, PSA 65.01, QED 0.67
Compound (SMILES): N=C1/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12
InChIKey: OVUQIDAFGVOOGD-QNPCYTEQSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.56, ALogP 3.13, HBA 7, HBD 1, PSA 107.65, QED 0.62
Compound (SMILES): O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1)NCc1ccco1
InChIKey: VEFSFFLGADFVLS-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 482.63, ALogP 4.1, HBA 8, HBD 1, PSA 80.37, QED 0.29
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccccc2Sc2ccccc2)c([N+](=O)[O-])n1
InChIKey: ZJUFLSKHIMGTJQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.44, ALogP 4.47, HBA 6, HBD 1, PSA 94.36, QED 0.47
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cccc(-c5cnnc(O)c5)c4)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIKey: CVLOPHOLOGICCE-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 30743 nM (pChEMBL 4.510000228881836)
Descriptors: MW 618.66, ALogP 5.82, HBA 7, HBD 3, PSA 110.69, QED 0.23
Compound (SMILES): Cc1cccc(N=C(S)N2CCOCC2)c1C
InChIKey: JNAPKHCJMMOKFR-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 250.37, ALogP 2.55, HBA 2, HBD 1, PSA 24.83, QED 0.47
Compound (SMILES): O=c1ccn(-c2cccc(C(F)(F)F)c2)nc1-c1ccn(-c2ccccc2F)n1
InChIKey: CTVYAQZYCLMRQD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.34, ALogP 4.24, HBA 5, HBD 0, PSA 52.71, QED 0.48
Compound (SMILES): CC(C)C(=O)Nc1nnc(CCc2nnc(NC(=O)C(C)C)s2)s1
InChIKey: PZKCPYPRBWLMDC-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 368.49, ALogP 2.36, HBA 8, HBD 2, PSA 109.76, QED 0.78
Compound (SMILES): N#Cc1cccc(-c2nccc(-n3ccnc3)n2)c1
InChIKey: LPYYHWQSSYGPFI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 247.26, ALogP 2.2, HBA 5, HBD 0, PSA 67.39, QED 0.7
Compound (SMILES): CCOc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: SMYPVIQBJWDUTI-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 479.49, ALogP 4.23, HBA 8, HBD 4, PSA 159.42, QED 0.2