lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1sc([S+](C)[O-])c2c1CCc1conc1-2
InChIKey: USHCPDWUWDCEDT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.38, ALogP 2.42, HBA 6, HBD 0, PSA 75.39, QED 0.64
Compound (SMILES): Nn1c(-c2ccccc2Cl)nnc1-c1ccccc1Cl
InChIKey: IAEMMAYBTOLSEH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.17, ALogP 3.63, HBA 4, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): CC1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1
InChIKey: HXPRALPBRKKPGI-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 388.51, ALogP 1.13, HBA 5, HBD 0, PSA 83.99, QED 0.77
Compound (SMILES): COC(=O)Cc1ccc(NC(S)=NCCSc2ccc(Cl)cc2)cc1
InChIKey: ODBBRHZJOQHNCX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.95, ALogP 4.55, HBA 4, HBD 2, PSA 50.69, QED 0.18
Compound (SMILES): CC1SCC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O
InChIKey: IKEAGXHFOZOHTK-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 336.37, ALogP 0.89, HBA 6, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): CCN1CCc2c(C#N)c(N3CCOCC3)nc(N3CCOCC3)c2C1
InChIKey: CANDJMZQDPZIOD-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 357.46, ALogP 1, HBA 7, HBD 0, PSA 64.86, QED 0.8
Compound (SMILES): CC(=O)NCc1ccc(-c2csc(-c3cccs3)n2)cc1
InChIKey: MDODCRMGLKISJY-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 314.44, ALogP 4.17, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): COc1ccc(CN2CCN(C(=O)c3cccc(OC)c3OC)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: MCEZUFFQJKFTEE-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 400.48, ALogP 2.68, HBA 6, HBD 0, PSA 60.47, QED 0.71
Compound (SMILES): CCOC(=O)Cn1c(=N)n(CCOc2ccc3ccccc3c2)c2ccccc21.Cl
InChIKey: MEFLBMJAFVISTN-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 389.46, ALogP 3.72, HBA 6, HBD 1, PSA 69.24, QED 0.49
Compound (SMILES): CC(C)OC(=O)c1ccc(COC(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1
InChIKey: CFNGWFMBOLNLDZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.47, ALogP 5.33, HBA 7, HBD 0, PSA 91.52, QED 0.36
Compound (SMILES): CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIKey: KALKZDFQSNIVEO-OVCLIPMQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 5757 nM (pChEMBL 5.239999771118164)
Descriptors: MW 461.27, ALogP 3.31, HBA 5, HBD 3, PSA 113.96, QED 0.43
Compound (SMILES): Cc1ccc(C)c(Cn2c(C(=O)O)c(C=O)c3ccccc32)c1
InChIKey: YVVVFQXSOPFZIX-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 307.35, ALogP 3.82, HBA 3, HBD 1, PSA 59.3, QED 0.75
Compound (SMILES): N#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1ccccn1
InChIKey: XAPKFAAUXNYINI-FMIVXFBMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 251.25, ALogP 3.05, HBA 4, HBD 0, PSA 79.82, QED 0.48
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(NCc3ccccc3)s2)o1
InChIKey: IRMIILRFQPZFMY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.45, ALogP 3.82, HBA 8, HBD 1, PSA 77.25, QED 0.51
Compound (SMILES): O=C(O)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1
InChIKey: OLEJMFOGDZWTFM-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 315.73, ALogP 2.11, HBA 4, HBD 2, PSA 96.61, QED 0.88
Compound (SMILES): Cc1cc(C)n2nc(N)c(N=Nc3ccccc3)c2n1.Cl
InChIKey: ZZWZVJCDTLXDQG-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 266.31, ALogP 3.34, HBA 6, HBD 1, PSA 80.93, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCCC3)no2)cc1
InChIKey: FQNPAXNFZVBKJV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 272.3, ALogP 2.59, HBA 4, HBD 0, PSA 55.57, QED 0.86
Compound (SMILES): CCCCOc1[nH]cnc2c3cc(C)ccc3nc1-2
InChIKey: SVVABIHPCOCHPI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 255.32, ALogP 3.55, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C)cn(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: GNJANBUZCVEFHA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 386.45, ALogP 3.45, HBA 4, HBD 1, PSA 68.17, QED 0.73
Compound (SMILES): CCCN1Cc2cccc(C(=O)NCc3ccccc3OC)c2C1=O
InChIKey: HPYGDSYYXUCDAR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.41, ALogP 2.99, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)COc3c(CO)cc(F)cc3CO)c2C)cc1C
InChIKey: NQOALKLMEGSGLC-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 411.47, ALogP 4.1, HBA 5, HBD 2, PSA 71.69, QED 0.57
Compound (SMILES): CCOc1ccc(-c2nnc(Nc3ccc(OC)c(C(=O)N4CCCCC4)c3)c3ccccc23)cc1
InChIKey: GBROOSOLBZYXCA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 482.58, ALogP 6.07, HBA 6, HBD 1, PSA 76.58, QED 0.34
Compound (SMILES): CCc1nc(Nc2ccc3c(c2)OCCO3)c2oc3ccccc3c2n1.Cl
InChIKey: NRTIFBHAILBNPE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.37, ALogP 4.45, HBA 6, HBD 1, PSA 69.41, QED 0.59
Compound (SMILES): COc1cccc2oc(-c3ccco3)cc(=O)c12
InChIKey: QUYKZBOAPTWJQD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 242.23, ALogP 3.06, HBA 4, HBD 0, PSA 52.58, QED 0.69
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1NC(=O)c1cccs1
InChIKey: SGEQSEZIVYTBEV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.45, ALogP 4.03, HBA 6, HBD 2, PSA 85.89, QED 0.66
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1N=C(S)N1CCN(c2ccccn2)CC1
InChIKey: GIFJBZSENHYFJU-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 373.44, ALogP 2.74, HBA 6, HBD 1, PSA 84.1, QED 0.29
Compound (SMILES): COc1cc(C(C[N+](=O)[O-])c2c(C)[nH]c3ccccc23)cc(OC)c1OC
InChIKey: CDJKCCVJOSEVCN-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 370.41, ALogP 3.91, HBA 5, HBD 1, PSA 86.62, QED 0.5
Compound (SMILES): O=C(NCCCN1CCOCC1)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIKey: HCFCGILXICFWLF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.86, ALogP 2.92, HBA 6, HBD 1, PSA 84.71, QED 0.47
Compound (SMILES): CCc1c(C)nc(N)nc1OCC(F)(F)C(F)F
InChIKey: IKCYMCOYETZOGF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 267.23, ALogP 2.21, HBA 4, HBD 1, PSA 61.03, QED 0.83
Compound (SMILES): CCCCN=C(S)Nc1ccc(Oc2ccccc2)cc1
InChIKey: WMUMMRQASOQEKE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 300.43, ALogP 4.98, HBA 2, HBD 2, PSA 33.62, QED 0.34
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN5CCCC5C4)c3n2)cc1
InChIKey: OTTXTXCDQWKBEW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.46, ALogP 3.26, HBA 6, HBD 0, PSA 62.97, QED 0.64
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: GPEHNVLFPXCMIT-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 474.57, ALogP 4.84, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): COC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O
InChIKey: GYPMMLJYDHUNAF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.37, ALogP 2.57, HBA 6, HBD 0, PSA 66.12, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(Nc2nc(C)nc3c2nnn3Cc2ccccc2)cc1
InChIKey: NZDMTCWIAGUKNT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.43, ALogP 3.5, HBA 8, HBD 1, PSA 94.82, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)Cc2cc(C(=O)O)c3ccccc3n2)c(C)c1
InChIKey: ZACFHUXCBGBLQB-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 334.38, ALogP 3.73, HBA 3, HBD 2, PSA 79.29, QED 0.76
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(Cc2ccccc2Cl)c2ccccc21
InChIKey: GHIDTWVFPCPGSV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 459.93, ALogP 4.49, HBA 5, HBD 1, PSA 96.42, QED 0.71
Compound (SMILES): CCN1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1
InChIKey: LPOLGRFDIFKGEE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.41, ALogP 1.18, HBA 5, HBD 1, PSA 61.34, QED 0.91
Compound (SMILES): COc1ccccc1NC(=O)NNC(=O)c1cc2ccccc2cc1O
InChIKey: YBKASXUXVQKMJS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.36, ALogP 3.02, HBA 4, HBD 4, PSA 99.69, QED 0.55
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: GBIOURIAZVIZOF-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 = 8674.78 nM (pChEMBL 5.059999942779541)
Descriptors: MW 357.39, ALogP 2.97, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)Nc1cc(Cl)ccc1Cl)C1CCN2CC1
InChIKey: VMFCPKMXXMFGCB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.34, ALogP 4.69, HBA 5, HBD 1, PSA 69.02, QED 0.73
Compound (SMILES): CC(C)CCN=C(S)Nc1ccccn1
InChIKey: URCIADWJZCLGRK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 223.34, ALogP 2.83, HBA 2, HBD 2, PSA 37.28, QED 0.47
Compound (SMILES): Cc1ccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCOCC2)cc1
InChIKey: UKPGEUUJVOQSSO-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 359.47, ALogP 1.32, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(C3CCCCC3)CC2)c1.O=C(O)C(=O)O
InChIKey: WWDSKNKTLJCQFR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.44, ALogP 2.79, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): COc1ccc(-c2cc3ccc(OC(C)C(=O)O)cc3oc2=O)cc1
InChIKey: BAYDTBZMJLIPKO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.33, ALogP 3.32, HBA 5, HBD 1, PSA 85.97, QED 0.72
Compound (SMILES): N#C/C(=C(/O)COC(=O)c1ccc(C#N)cc1)c1nc2ccccc2s1
InChIKey: FYAVUIGNZFOWOV-PEZBUJJGSA-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 361.38, ALogP 3.82, HBA 7, HBD 1, PSA 107, QED 0.43
Compound (SMILES): Cc1cccc(-c2nc(CN3CCCC(C(=O)NC4CCC(C)CC4)C3)c(C)o2)c1
InChIKey: YUHTWXOGESTTCJ-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 409.57, ALogP 4.87, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): CC(C)Oc1ccc(C(CCNCc2ccc(O)cc2)c2ccccc2)cc1
InChIKey: GZMRVEFNKBOYQH-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 375.51, ALogP 5.49, HBA 3, HBD 2, PSA 41.49, QED 0.49
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CC(c2ccccc2)CC3=O)cc1
InChIKey: VIIHGHFHDNAICO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 345.4, ALogP 4.14, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)Nc2cc(F)ccc2F)c(C)o1
InChIKey: PESZKZPFTWJOSQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.44, ALogP 3.79, HBA 5, HBD 1, PSA 89.27, QED 0.66
Compound (SMILES): Cc1ccc(/C(O)=C(/C([S-])=Nc2ccc(SC(F)F)cc2)[n+]2ccccc2)cc1[N+](=O)[O-]
InChIKey: NLIITKQSZYVQCU-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 473.53, ALogP 5.67, HBA 6, HBD 1, PSA 79.61, QED 0.07
Compound (SMILES): CC(C)C(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: BRGYEVNDARHPQX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 444.99, ALogP 3.77, HBA 4, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): Cc1sc2nc(CN(Cc3cccs3)C(=O)NC3CCCCC3)nc(O)c2c1C
InChIKey: QQPSMMIKUOFMFX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.6, ALogP 5.12, HBA 6, HBD 2, PSA 78.35, QED 0.59
Compound (SMILES): O=C(CSCc1ccccc1F)NCc1ccccc1
InChIKey: WOWZPBSQXDLQML-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.38, ALogP 3.38, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1
InChIKey: WVWJZKLICXHZKL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 339.89, ALogP 3.8, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): COc1ccccc1Oc1ccc(Oc2ccccc2OC)cc1
InChIKey: KTCNVKZOXMPOLU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.36, ALogP 5.29, HBA 4, HBD 0, PSA 36.92, QED 0.62
Compound (SMILES): COc1cc(CNCc2ccc(OC)cc2OC)cc(OC)c1.O=C(O)C(=O)O
InChIKey: SJMRRNJWMFSWBW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.39, ALogP 3.01, HBA 5, HBD 1, PSA 48.95, QED 0.81
Compound (SMILES): Cc1ccc(-c2nnc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: CPXUZYSWPZWHNJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.43, ALogP 3.32, HBA 5, HBD 0, PSA 47.48, QED 0.71
Compound (SMILES): O=C(NCc1cn2ccsc2n1)c1c(F)cccc1Cl
InChIKey: BFHQDOYRHNRBTO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 309.75, ALogP 3.12, HBA 4, HBD 1, PSA 46.4, QED 0.81
Compound (SMILES): O=S(=O)(N1CCOCC1)N1CCCN(S(=O)(=O)N2CCOCC2)CC1
InChIKey: RILHUJZMHXRJAN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.51, ALogP -1.85, HBA 6, HBD 0, PSA 99.7, QED 0.55
Compound (SMILES): Cl.Oc1ccc(CCNc2c3ccccc3nc3ccccc23)cc1O
InChIKey: MDVWCFHFBAZYEF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.39, ALogP 4.45, HBA 4, HBD 3, PSA 65.38, QED 0.38
Compound (SMILES): CCC(=O)Nc1cc2c(C)cc(=O)oc2cc1C
InChIKey: AXWOGEDTSIDGMM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 245.28, ALogP 2.76, HBA 3, HBD 1, PSA 59.31, QED 0.83
Compound (SMILES): COC(=O)/C=C/c1cnc2ccccc2c1
InChIKey: GVXTZYRMZZIIKT-VOTSOKGWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 213.24, ALogP 2.42, HBA 3, HBD 0, PSA 39.19, QED 0.57
Compound (SMILES): CCc1cc2c(CN3CCN(CC)CC3)cc(=O)oc2cc1O
InChIKey: PKIGYMMVHJFWHY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.4, ALogP 2.2, HBA 5, HBD 1, PSA 56.92, QED 0.88
Compound (SMILES): COc1ccccc1CCNC(=O)c1c(C)nn(CC(C)C)c1Cl
InChIKey: NAQFZDZWXACFNV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.86, ALogP 3.48, HBA 4, HBD 1, PSA 56.15, QED 0.83
Compound (SMILES): c1ccn2c(CNc3ncnc4sccc34)nnc2c1
InChIKey: IUDBCJKXQPNARQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.33, ALogP 2.35, HBA 7, HBD 1, PSA 68, QED 0.62
Compound (SMILES): N=c1occ(C(=O)c2cc(F)ccc2O)cc1C(=O)NC1CCCCC1
InChIKey: WBJNYAWMVKFICP-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 358.37, ALogP 2.9, HBA 5, HBD 3, PSA 103.39, QED 0.73
Compound (SMILES): O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MYNSQDLETAOVJE-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 = 27570 nM (pChEMBL 4.559999942779541)
Descriptors: MW 478.64, ALogP 5.28, HBA 3, HBD 1, PSA 43.78, QED 0.52
Compound (SMILES): Cc1cccc2[nH]c3c(N4CC=C(c5ccc(F)cc5)CC4)ncnc3c12
InChIKey: IRCFFIDIJYAKGX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.42, ALogP 4.85, HBA 3, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(N)n2)o1
InChIKey: VODMZOFVPVXYQT-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 309.76, ALogP 4.42, HBA 4, HBD 1, PSA 75.84, QED 0.76
Compound (SMILES): CC(C)C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccccc1
InChIKey: LPXZGDXPFOYJSG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 377.44, ALogP 3.23, HBA 6, HBD 0, PSA 84.66, QED 0.7
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2Cc2ccco2)cc1
InChIKey: CUTFPBUFSPOAJZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.54, ALogP 5.43, HBA 8, HBD 1, PSA 90.38, QED 0.24
Compound (SMILES): Cc1cccc(C(=O)Nc2oc(-c3ccccc3)cc2C#N)c1
InChIKey: HWQAEYAMQKAULZ-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 302.33, ALogP 4.38, HBA 3, HBD 1, PSA 66.03, QED 0.78
Compound (SMILES): CCOc1ccc(N2C(=O)CC(NCCc3ccncc3)C2=O)cc1
InChIKey: SETCZEZFZNXBMN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.4, ALogP 1.94, HBA 5, HBD 1, PSA 71.53, QED 0.78
Compound (SMILES): CC(C)CCNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1
InChIKey: XJJZJGLIVVMNRP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 524.64, ALogP 1.73, HBA 8, HBD 2, PSA 134.35, QED 0.47
Compound (SMILES): CC(C)Oc1ccc(CCc2nnc(S)n2Cc2ccccc2)cc1
InChIKey: YLAQBSIIONCHJC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.49, ALogP 4.19, HBA 5, HBD 1, PSA 39.94, QED 0.65
Compound (SMILES): C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: GHYKGSRSTVMMLM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 457.54, ALogP 3.38, HBA 9, HBD 1, PSA 120.02, QED 0.15
Compound (SMILES): CC(=O)c1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3ccccc3c2=O)cc1
InChIKey: JXPZAZXMHFXFIL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.52, ALogP 5.04, HBA 6, HBD 1, PSA 84.82, QED 0.22
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1nc2nc(C)cc(C)n2n1
InChIKey: YDCSMBLJSFTNKC-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 440.5, ALogP 2.63, HBA 9, HBD 1, PSA 103.11, QED 0.6
Compound (SMILES): CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)NC3CCCCC3)c2)CC1
InChIKey: ZPJVMDJEVCLQGV-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 409.55, ALogP 2.4, HBA 4, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1
InChIKey: ACYQRIXNMZKIMW-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 410.93, ALogP 2.4, HBA 4, HBD 2, PSA 95.16, QED 0.79
Compound (SMILES): N#C/C(=C\c1c(N2CCCCCC2)nc2ccccn2c1=O)C(=O)NCc1ccco1
InChIKey: FHQPGCXCGOPMNI-SAPNQHFASA-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 417.47, ALogP 2.89, HBA 7, HBD 1, PSA 103.64, QED 0.51
Compound (SMILES): CN(C)c1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1
InChIKey: VWECTSAKONBFJW-KAMYIIQDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.39, ALogP 3, HBA 5, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CC(C)CC(COCc1cccc(Cl)c1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCC1=O
InChIKey: WBYGYBCBKFJNGN-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 510.98, ALogP 5.66, HBA 3, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): CCOc1ccccc1C1C(C#N)=C(N)Nc2onc(-c3ccccc3)c21
InChIKey: XYTDLUGDHRJOKJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.4, ALogP 3.99, HBA 6, HBD 2, PSA 97.1, QED 0.73
Compound (SMILES): CC1(C)Cc2c(C#N)c(N3CCOCC3)nc(Cc3ccccc3)c2CO1
InChIKey: SLYSTUIBVVGQRW-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 363.46, ALogP 3.23, HBA 5, HBD 0, PSA 58.38, QED 0.84
Compound (SMILES): Nc1nc(Nc2ccccc2F)nc(NCc2ccco2)c1[N+](=O)[O-]
InChIKey: AKRQVKLRGXQTBE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.31, ALogP 3.05, HBA 8, HBD 3, PSA 132.14, QED 0.46