lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccn3)CC2)c(C)c1
InChIKey: IQRCFBQKQZTPER-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.45, ALogP 1.85, HBA 4, HBD 0, PSA 70.58, QED 0.84
Compound (SMILES): CCOc1ccc(-c2c(C)nn3c(C)c(C(=O)NCCc4ccc(Cl)cc4)cnc23)cc1OCC
InChIKey: MOHHCJPAUMZDGU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 493.01, ALogP 5.44, HBA 6, HBD 1, PSA 77.75, QED 0.34
Compound (SMILES): Cc1cc(C(=O)NCCC2=CCCCC2)ccc1[N+](=O)[O-]
InChIKey: JFWQBTXJDVCBRN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.35, ALogP 3.52, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CCCC(=O)N1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)CC1
InChIKey: KWEYECLPYPLJFN-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 441.98, ALogP 5.26, HBA 4, HBD 1, PSA 52.65, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cccc(NC(S)=NCc2ccncc2)c1
InChIKey: PIBDWSQUGHNUIJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.33, ALogP 2.89, HBA 4, HBD 2, PSA 80.42, QED 0.3
Compound (SMILES): O=C(COc1ccccc1)Nc1ccccc1C(=O)NCc1ccco1
InChIKey: DAPQRFOQNNNLPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 350.37, ALogP 3.23, HBA 4, HBD 2, PSA 80.57, QED 0.69
Compound (SMILES): CSc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1
InChIKey: KKZBKUSWQWWHBS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 307.44, ALogP 3.23, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)c3ccccc3)o2)cc1
InChIKey: YWISOFMEHVAWDT-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 340.4, ALogP 3.64, HBA 6, HBD 0, PSA 65.22, QED 0.48
Compound (SMILES): CC(C)c1ccc(NC(S)=NN2CCOCC2)cc1
InChIKey: ACSMDFKMLCVLFH-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 279.41, ALogP 2.75, HBA 3, HBD 2, PSA 36.86, QED 0.51
Compound (SMILES): CCC(C)N1C(=S)SC(C)(C)C1N(O)C(=O)NC1CCCCC1
InChIKey: JYMOBQLSSLRCRX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.56, ALogP 3.96, HBA 4, HBD 2, PSA 55.81, QED 0.45
Compound (SMILES): Cc1cccc(Cn2ccn(Cc3ccc(Cl)cc3)c(=O)c2=O)c1
InChIKey: ZBACJIPXOBYQHH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.81, ALogP 3.07, HBA 4, HBD 0, PSA 44, QED 0.69
Compound (SMILES): O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1ccc(SC(F)F)cc1.[Cl-]
InChIKey: QQYVQMAMAWMDBM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.49, ALogP 4.46, HBA 4, HBD 2, PSA 71.31, QED 0.25
Compound (SMILES): CC(C)c1ccc2c(c1)C1Cc3ccccc3C1N2.O=C(O)C(F)(F)F
InChIKey: LIQSVSQIHJDVDB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 249.36, ALogP 4.62, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nc1nc[nH]n1
InChIKey: LOLYMGJKWQAICY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 246.27, ALogP 1.44, HBA 4, HBD 2, PSA 79.9, QED 0.86
Compound (SMILES): N#CC1=C(Nc2ccccc2)SC=C(c2ccc(Cl)c(Cl)c2)N=C1N1CCOCC1
InChIKey: HVNXIIGCXFDZHB-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 457.39, ALogP 5.62, HBA 6, HBD 1, PSA 60.65, QED 0.65
Compound (SMILES): COc1ccc(C)cc1NC(=O)N1CCCc2ccccc21
InChIKey: OHRUNBCTQBERAT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.37, ALogP 3.99, HBA 2, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(c1cc(Br)ccc1O)c1cc(Br)ccc1O
InChIKey: VRLIJNKTPYPWQI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.01, ALogP 3.85, HBA 3, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): Cc1ccnc(NCc2cccc3ccccc23)c1.Cl
InChIKey: YERJTAIPYSVKQV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 248.33, ALogP 4.16, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): CCOC(=O)CSc1nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c(=O)n1-c1ccccc1
InChIKey: PCMJAQVXVNFWIZ-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 494.57, ALogP 2.38, HBA 8, HBD 1, PSA 124.59, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1
InChIKey: NCOGERUVWMJATN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.5, ALogP 4.2, HBA 7, HBD 0, PSA 71.7, QED 0.39
Compound (SMILES): O=C(Nn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O)c1ccc(F)cc1
InChIKey: SUUJKSRUKBTJDT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 450.45, ALogP 4.12, HBA 7, HBD 1, PSA 107.13, QED 0.2
Compound (SMILES): Cc1cccc(C)c1-n1nnnc1C1(Nc2ccccc2)CCCCC1
InChIKey: SLRFFXWICPLLSM-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 347.47, ALogP 4.55, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): COc1ccccc1CNc1ncnc2c1cnn2-c1ccccc1
InChIKey: SWCQVRSQXNFTRK-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 331.38, ALogP 3.44, HBA 6, HBD 1, PSA 64.86, QED 0.61
Compound (SMILES): CN(C(=O)Oc1ccc(Cl)c2cccnc12)c1ccccc1
InChIKey: OSGKGELZYPFSPJ-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 312.76, ALogP 4.52, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): Cc1c(C(=O)Nc2nccs2)oc2ccc(F)cc12
InChIKey: OHLBPRYOAHRHJX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 276.29, ALogP 3.59, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): COC(=O)Cc1cc(O)nc(N=C(N)Nc2cccc(C)c2)n1
InChIKey: WAMTUTCIOPTKAZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 315.33, ALogP 1.26, HBA 6, HBD 3, PSA 122.72, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1.O=C(O)C(=O)O
InChIKey: VIXHSBVJPJNEGH-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 436.53, ALogP 2.23, HBA 7, HBD 0, PSA 77.54, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)no1
InChIKey: UEEIVLUBPVJWMV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.39, ALogP 2.21, HBA 9, HBD 1, PSA 111.1, QED 0.53
Compound (SMILES): C#Cc1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCc3ccc(CO)cc3)C2)cc1
InChIKey: WIJZYZRLAYMPJI-PZJWPPBQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.4, ALogP 3.18, HBA 4, HBD 2, PSA 75.99, QED 0.77
Compound (SMILES): Cn1c(SCc2ccc(F)cc2Cl)nc2ccccc2c1=O
InChIKey: UXRCLARWPTXMQM-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 334.8, ALogP 4.02, HBA 4, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): O=C(Oc1csc(=S)n1C(=O)c1ccccc1)c1ccccc1
InChIKey: XALUYDDXVNOHRQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.41, ALogP 4.19, HBA 6, HBD 0, PSA 48.3, QED 0.53
Compound (SMILES): COc1ccc(C(=O)NC2=C(C#N)CCC2)cc1OC
InChIKey: KKQWJXBKJOKMGC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.3, ALogP 2.4, HBA 4, HBD 1, PSA 71.35, QED 0.91
Compound (SMILES): CCOc1ccc(-c2[nH]ncc2Oc2ccccc2OC)c(O)c1
InChIKey: AKAMRQYSHRYEKH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.35, ALogP 3.98, HBA 5, HBD 2, PSA 76.6, QED 0.72
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2F)CC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
InChIKey: JQOXNHWPRIHPFJ-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 519.67, ALogP 3.94, HBA 7, HBD 1, PSA 79.18, QED 0.53
Compound (SMILES): O=C1C=C(N2CCCCCC2)C(=O)N1c1ccc(Cl)cc1
InChIKey: BBWQGICAEUNMPA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 304.78, ALogP 2.97, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)OCc1ccc2sc(C)nc2c1
InChIKey: AQEMUUUIAKUPDM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.38, ALogP 3.97, HBA 5, HBD 0, PSA 48.42, QED 0.68
Compound (SMILES): Cc1cc(N=Nc2c(O)nc3ccccc3c2O)ccc1N=Nc1ccc(C(=O)N(C)C)cc1
InChIKey: UUWOOGAKBOGZIN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 454.49, ALogP 6.49, HBA 8, HBD 2, PSA 123.1, QED 0.33
Compound (SMILES): Cc1cccc2sc(NC(=O)[C@H](C)N3C(=O)C4CC=CCC4C3=O)nc12
InChIKey: VVEWFOFSSKSMBZ-HIFPTAJRSA-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 369.45, ALogP 2.88, HBA 5, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): O=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl
InChIKey: IKPUNQUHOKQUQZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.83, ALogP 3.01, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(O)c(O)c2o1
InChIKey: ZQONSSLYCOVARI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 366.42, ALogP 2.52, HBA 6, HBD 2, PSA 77.15, QED 0.55
Compound (SMILES): Cc1nc(SCc2ccccc2)c2ccsc2n1
InChIKey: WFBDESOGXYBSLU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.4, ALogP 4.29, HBA 4, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): O=C(CSc1nnnn1C1CCCCC1)NCCc1ccccc1
InChIKey: QVGHJJHILJICTC-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 345.47, ALogP 2.63, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): Cc1ccc(OCc2n[nH]c(-c3ccccn3)n2)cc1
InChIKey: VAICLTKCKCUDBE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.3, ALogP 2.75, HBA 4, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): O=C(c1cc(COc2ccc3c(c2)CCCC3)on1)N1CCCC1
InChIKey: GKNUFVDIOMIOSE-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 326.4, ALogP 3.37, HBA 4, HBD 0, PSA 55.57, QED 0.86
Compound (SMILES): CCCCn1nc(NC(=O)COC)c2cc3ccc(C)cc3nc21
InChIKey: GIXSEQNBSNBEFX-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.4, ALogP 3.28, HBA 5, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): O=C(NCc1ccccc1)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: MMCVGMMTBXXTBF-AZGAKELHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.56, ALogP 4.84, HBA 4, HBD 2, PSA 67.79, QED 0.62
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CCNc2nc(-c3ccccn3)cs2)cc1
InChIKey: RQFZNQXSGUSLJJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.38, ALogP 3.86, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1cc(C)c(C)c(OCCN2CCOCC2)c1
InChIKey: HGGSUTCZSZMTLJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 249.35, ALogP 2.32, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CC1(c2ccccc2)NC(=O)N(CC(=O)N2CCOCC2)C1=O
InChIKey: DYJAIDXXLDHNLI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 317.35, ALogP 0.31, HBA 4, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc2[nH]c(-c3ccc(Br)o3)nc2c1
InChIKey: DHAQBBFOHPFXDP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.21, ALogP 4.39, HBA 4, HBD 1, PSA 79.2, QED 0.5
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccnc1
InChIKey: PNCUEXXAJVGZDW-GXDHUFHOSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.53, ALogP 3.76, HBA 6, HBD 1, PSA 62.3, QED 0.6
Compound (SMILES): O=C(NCc1ccco1)c1ccc(COc2ccccc2Cl)cc1
InChIKey: GMHFHOUWPXKOMV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.79, ALogP 4.44, HBA 3, HBD 1, PSA 51.47, QED 0.72
Compound (SMILES): Cl.N=C(N)N/N=C\c1cnn(C(=N)N)c1
InChIKey: CTPSKPNSTAAWIN-SBFYFSDMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 194.2, ALogP -1.56, HBA 5, HBD 5, PSA 141.95, QED 0.22
Compound (SMILES): COc1ccc(C(=O)NCCNc2nc3ccc(C)cc3cc2C#N)cc1OC
InChIKey: AYYIGRQBAFQJNP-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiator activity at CFTR F508del mutant (unknown origin) expressed in rat FRT cells assessed as iodide influx preincubated for 18 to 24 hrs followed by compound wash out and subsequent compound and forskolin addition by fluorescence based assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 390.44, ALogP 3.27, HBA 6, HBD 2, PSA 96.27, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: OYEKMUHWDMMEOK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 498.59, ALogP 3.34, HBA 8, HBD 1, PSA 102.24, QED 0.44
Compound (SMILES): Cc1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIKey: NFAGLFGAYQPTCL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.46, ALogP 4.48, HBA 5, HBD 0, PSA 43.6, QED 0.39
Compound (SMILES): COc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3nnc(C)c-3c2N)cc1
InChIKey: BIYVUULGQGFGQP-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 428.52, ALogP 2.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): Cc1nnc(-n2ncc(C#N)c2N)c2nn(-c3cccc(Cl)c3)c(C)c12
InChIKey: XSRKAFTZNYRSSC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 364.8, ALogP 2.73, HBA 8, HBD 1, PSA 111.23, QED 0.58
Compound (SMILES): CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3C[C@@H]3O[C@]32C(C)=O)C1
InChIKey: YRLVTBXOGJMZNC-XPUCEPKPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.51, ALogP 4.22, HBA 4, HBD 0, PSA 55.9, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCN(CCNS(=O)(=O)c2ccc(C)cc2)S(C)(=O)=O)cc1
InChIKey: ADPRVNQZXYZMEU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.64, ALogP 0.82, HBA 6, HBD 2, PSA 129.72, QED 0.48
Compound (SMILES): O=C(Nc1nnc(CC2=CCCCC2)s1)c1cccs1
InChIKey: JCZHGYBWPRJARM-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 305.43, ALogP 3.89, HBA 5, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1
InChIKey: XZJZMIVQUWNYQN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.46, ALogP 1.86, HBA 6, HBD 1, PSA 100.98, QED 0.77
Compound (SMILES): O=C(NCCC1=CCCCC1)c1coc(=O)c(Br)c1
InChIKey: FKAJFMXQSCCVNE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.19, ALogP 3.02, HBA 3, HBD 1, PSA 59.31, QED 0.87
Compound (SMILES): CCOC(=O)c1c(C)n(OCc2ccccc2)c2ccc3c(no[n+]3[O-])c12
InChIKey: ZVRUUCJURYVUBN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 367.36, ALogP 2.53, HBA 7, HBD 0, PSA 93.43, QED 0.4
Compound (SMILES): O=C(O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIKey: CBJYZBLTQDBFCE-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 333.41, ALogP 2.22, HBA 3, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): CCC(C)NC(=O)CSc1nc2[nH]nc(C)c2c(=N)n1-c1ccc(C)c(Cl)c1
InChIKey: MYYBDFTXMRBRSE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.95, ALogP 3.51, HBA 6, HBD 3, PSA 99.45, QED 0.42
Compound (SMILES): O=C(CSc1nnnn1-c1cccc(F)c1)Nc1nc2ccccc2s1
InChIKey: QWRGAACIFBMABZ-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 386.44, ALogP 3.14, HBA 8, HBD 1, PSA 85.59, QED 0.53
Compound (SMILES): O=c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cn1Cc1ccc(Cl)c(Cl)c1
InChIKey: MNPLIUSEUITYQS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 443.74, ALogP 4.66, HBA 4, HBD 1, PSA 68.17, QED 0.62
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)c2ccco2)c1
InChIKey: HBXNTWCUGMOQPN-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 260.25, ALogP 2.71, HBA 5, HBD 0, PSA 65.74, QED 0.48
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)NCc1ccc(N2CCCC2=O)cc1
InChIKey: YZLNFCWOZRTQAB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.45, ALogP 2.77, HBA 4, HBD 1, PSA 67.23, QED 0.92
Compound (SMILES): CC1Cc2ccccc2N1C(=O)COC(=O)c1cccnc1Cl
InChIKey: WHXYUIRFSBKECB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 330.77, ALogP 2.87, HBA 4, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): Cc1ccc(N2C(=O)C(Cc3ccc(O)cc3)NC2=S)cc1C
InChIKey: JIIZWKHQCRDOMG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 326.42, ALogP 2.84, HBA 3, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1
InChIKey: PTIWGZCSIQCEMG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.53, ALogP 2.43, HBA 9, HBD 1, PSA 75.94, QED 0.56
Compound (SMILES): CCn1c(S)nnc1CSCc1ccc(C)cc1
InChIKey: IRLRUMYADILFSP-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 279.43, ALogP 3.33, HBA 5, HBD 1, PSA 30.71, QED 0.85
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1
InChIKey: WQNRHDMSOVOKSR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.57, ALogP 5.85, HBA 7, HBD 2, PSA 76.14, QED 0.43
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(C(N)=O)cc1
InChIKey: ZLFWECXPTDGZOU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.3, ALogP 2.44, HBA 3, HBD 3, PSA 93.45, QED 0.8
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: CGPYJRURXQHQKH-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.38, ALogP 3.21, HBA 4, HBD 0, PSA 59.92, QED 0.7
Compound (SMILES): O=C1CC(=O)N(Cc2ccco2)C(=O)N1
InChIKey: WNSAVOLNDMMVNP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 208.17, ALogP 0.25, HBA 4, HBD 1, PSA 79.62, QED 0.71
Compound (SMILES): CCn1c2c(c(=O)n3ncc(C(=O)Nc4ccc(C(=O)OC)cc4)c13)CN(Cc1ccc(OC)cc1)CC2
InChIKey: ZCPJJZRRNXZVMP-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 515.57, ALogP 3.12, HBA 9, HBD 1, PSA 107.17, QED 0.38
Compound (SMILES): Fc1cccc(-n2ncc3c2ncn2nc(COc4ccc(Cl)cc4)nc32)c1
InChIKey: MTIGBZXWIAPNPX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 394.8, ALogP 3.83, HBA 7, HBD 0, PSA 70.13, QED 0.46
Compound (SMILES): C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N(C)C1CCS(=O)(=O)C1
InChIKey: ZXLJWXPMNKGASO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 464.61, ALogP 2.34, HBA 8, HBD 0, PSA 94.39, QED 0.39
Compound (SMILES): Cc1cnc(CNc2ncncc2-c2ccc3c(c2)OCO3)cn1
InChIKey: PHOXKAQJJHNVSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.34, ALogP 2.58, HBA 7, HBD 1, PSA 82.05, QED 0.79
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)c3ccccc3O)cc12
InChIKey: SESHLMXKXMBICK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 267.29, ALogP 2.21, HBA 5, HBD 1, PSA 68.01, QED 0.72
Compound (SMILES): COc1ccc(Nc2ccccc2)c(C)c1
InChIKey: CYMPUOGZUXAIMY-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 213.28, ALogP 3.75, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Cc1cc2cc(CN3C(=O)c4ccccc4C3=O)ccc2n1C
InChIKey: HYKMSFVNDBWYSP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.35, ALogP 3.28, HBA 3, HBD 0, PSA 42.31, QED 0.68
Compound (SMILES): CNN=C(S)Nc1cccc(SC)c1
InChIKey: MREIXTSZJNGSMD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 227.36, ALogP 2.24, HBA 3, HBD 3, PSA 36.42, QED 0.24
Compound (SMILES): O=C(CSc1n[nH]c2c3ccccc3nc-2n1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: VWUPUYYOEDSBQN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 484.56, ALogP 2.21, HBA 8, HBD 2, PSA 130.17, QED 0.4
Compound (SMILES): COC(=O)c1sccc1NC(=O)COc1ccc(Cl)cc1Cl
InChIKey: WEEJUCACCRWPAB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.22, ALogP 3.86, HBA 5, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): CC1COc2ccccc2N1S(=O)(=O)c1ccccc1
InChIKey: YPTQRJPIAQLSRJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 289.36, ALogP 2.66, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): COc1ccc(OCC(O)CNCCOc2ccccc2OC)c(C(C)(C)C)c1.O=C(O)C(=O)O
InChIKey: HKIOYSBZDUBHAD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 403.52, ALogP 3.41, HBA 6, HBD 2, PSA 69.18, QED 0.56