lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3cccc(Cl)c3)N2C1=O)NCCc1ccccc1
InChIKey: IIXYRQXSGFHZLV-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 517.05, ALogP 5.37, HBA 5, HBD 1, PSA 74.13, QED 0.44
Compound (SMILES): CCc1cccc(C)c1NC(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIKey: OHYXLEASAOTGLI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.47, ALogP 2.8, HBA 6, HBD 1, PSA 98.38, QED 0.68
Compound (SMILES): CCOC(=O)COc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1
InChIKey: ICSOJTRMPMCHHH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.47, ALogP 2.8, HBA 5, HBD 1, PSA 81.7, QED 0.54
Compound (SMILES): CC(C)c1cc(C(=O)Nc2sc3c(c2C#N)CCC3)no1
InChIKey: WOJWUUKCLYKIQF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.37, ALogP 3.47, HBA 5, HBD 1, PSA 78.92, QED 0.94
Compound (SMILES): COc1ccc(C(=O)NNC(=O)Cc2cccs2)cc1
InChIKey: AHUBAXQFLXMEQQ-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 290.34, ALogP 1.76, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): COc1ccc(N(CC(=O)NCCc2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: ONGNUPUKXPUETK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.55, ALogP 3.16, HBA 6, HBD 1, PSA 101.74, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2oc3ccccc3c2C)c([N+](=O)[O-])c1
InChIKey: LEFAOXDKUITOPR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 310.31, ALogP 4.21, HBA 4, HBD 1, PSA 85.38, QED 0.58
Compound (SMILES): Cc1nc2ccccc2nc1N1CCC(C)CC1
InChIKey: FJXYGFUYSIUQRR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.34, ALogP 3.17, HBA 3, HBD 0, PSA 29.02, QED 0.77
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(F)cc3s2)cc1.Cl
InChIKey: BOVMFBHKJKYIBR-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 554.71, ALogP 5.24, HBA 6, HBD 0, PSA 73.82, QED 0.25
Compound (SMILES): COc1ccc(CCNC(=O)C2CC(=O)N(C3CCCCCCC3)C2)cc1OC
InChIKey: HWGCWLBRCXETEF-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 402.54, ALogP 3.32, HBA 4, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): Cc1cc(C(=O)NCC(=O)Nc2c(C)cccc2C)c2ccccc2n1
InChIKey: KJIMCUJEASTPFU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 347.42, ALogP 3.53, HBA 3, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc32)cc1
InChIKey: RITPICKOOFBFAN-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 578.58, ALogP 3.46, HBA 9, HBD 2, PSA 129.89, QED 0.29
Compound (SMILES): COc1ccc(C=O)cc1CSc1nnc(COc2cccc3cccnc23)o1
InChIKey: HFZYVKSPKXRZPE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.45, ALogP 4.31, HBA 8, HBD 0, PSA 87.34, QED 0.32
Compound (SMILES): C/C=C/c1ccc(OCCCCOc2ccccc2F)c(OC)c1
InChIKey: AKRMJNKLSCBEME-FPYGCLRLSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.4, ALogP 5.11, HBA 3, HBD 0, PSA 27.69, QED 0.6
Compound (SMILES): Cn1c(=O)n(CCOc2ccccc2Cl)c2ccccc21
InChIKey: RXMUIOVXCNQWOE-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 302.76, ALogP 3.07, HBA 4, HBD 0, PSA 36.16, QED 0.74
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: UINJXNFCWCSNFR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.54, ALogP 2.56, HBA 6, HBD 1, PSA 93.53, QED 0.58
Compound (SMILES): Cc1cccc(N2CCN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)CC2)c1C
InChIKey: XHFMPIMZJXTCBO-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 390.53, ALogP 3.42, HBA 5, HBD 0, PSA 33.41, QED 0.68
Compound (SMILES): N#CC1(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CCCCC1
InChIKey: LCCHBVHNZQQGBY-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 356.34, ALogP 1.53, HBA 6, HBD 1, PSA 133.41, QED 0.49
Compound (SMILES): COc1ccc(-c2cnc(C)o2)cc1S(=O)(=O)Nc1ccc(C)c(N(C)C)c1
InChIKey: ISSKDSRKMMOVCT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 401.49, ALogP 3.83, HBA 6, HBD 1, PSA 84.67, QED 0.68
Compound (SMILES): COc1ccc(-c2ccccc2C2C3C=CCCC3(C)C(=O)N2Cc2ccccc2)cc1
InChIKey: HSBMVFCIUCQNEN-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 423.56, ALogP 6.42, HBA 2, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1
InChIKey: RSFVJJOVPVPUIC-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 319.4, ALogP 3.56, HBA 3, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): CCOc1ccc(-c2c(=O)n(O)c3ccccc3[n+]2[O-])cc1
InChIKey: MNTAUQXUFRYRDE-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 298.3, ALogP 1.94, HBA 5, HBD 1, PSA 78.4, QED 0.46
Compound (SMILES): CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccc(OC)c3OC)C2C1
InChIKey: QZEYXAISMQOCOQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.49, ALogP 2.84, HBA 7, HBD 1, PSA 119.09, QED 0.8
Compound (SMILES): Cl.N=C(N)c1ccc(Cl)cc1
InChIKey: RXAOGVQDNBYURA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 154.6, ALogP 1.62, HBA 1, HBD 2, PSA 49.87, QED 0.47
Compound (SMILES): CC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIKey: NZEYWBNQKCRBFO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.24, ALogP 2.1, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): CCN(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1cccc(Br)c1
InChIKey: JWHSAEMIUJYLTQ-VQHVLOKHSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.26, ALogP 4.24, HBA 3, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1C
InChIKey: ONPRLIDWVASIEI-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 294.35, ALogP 3.16, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
InChIKey: ICDZUDIRGRAYIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.29, ALogP 2.22, HBA 3, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): CCOC(=O)C(NC(=O)CC)(Nc1ccccc1OC)C(F)(F)F
InChIKey: WZXXNPYPOLXNDD-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 348.32, ALogP 2.46, HBA 5, HBD 2, PSA 76.66, QED 0.58
Compound (SMILES): O=C(NNC(=O)c1ccc2ccccc2c1)Nc1ccc(F)cc1
InChIKey: IZVIDBOMQKQMMV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 323.33, ALogP 3.45, HBA 2, HBD 3, PSA 70.23, QED 0.63
Compound (SMILES): COc1cc(OC)c(NS(=O)(=O)c2cc(-c3cnc(C)o3)ccc2OC)cc1Cl
InChIKey: WJXYQWNNDDJHJA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.89, ALogP 4.13, HBA 7, HBD 1, PSA 99.89, QED 0.59
Compound (SMILES): Cc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)no1
InChIKey: LOEJWLFTVIONJX-VMPITWQZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.38, ALogP 2.45, HBA 4, HBD 0, PSA 49.58, QED 0.87
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C)n(C)c1C
InChIKey: LRTRMBMBIFMXIC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 473.52, ALogP 3.35, HBA 6, HBD 0, PSA 71.85, QED 0.62
Compound (SMILES): O=C(O)c1csc(-c2ccccc2)n1
InChIKey: IBUSLNJQKLZPNR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 205.24, ALogP 2.51, HBA 3, HBD 1, PSA 50.19, QED 0.82
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3cccnc3C2=O)cc1
InChIKey: AKJUQGDIUAGMCB-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 268.23, ALogP 1.58, HBA 4, HBD 1, PSA 87.57, QED 0.84
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3cccc(NS(C)(=O)=O)c3)c2c1
InChIKey: DWAGCURLBJQSCC-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 437.53, ALogP 3.66, HBA 6, HBD 3, PSA 109, QED 0.39
Compound (SMILES): Cc1ccc(N(C(=O)COc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CNTAERISDHEXBC-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 429.93, ALogP 4.76, HBA 4, HBD 0, PSA 63.68, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(C2=NN(CC#N)C(=O)SC2)cc1
InChIKey: DONNVEWTZJZFMJ-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 288.33, ALogP 2.04, HBA 5, HBD 1, PSA 85.56, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)COC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1[N+](=O)[O-]
InChIKey: RWBCCWNGHNUCIL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.41, ALogP 2.05, HBA 7, HBD 0, PSA 123.89, QED 0.22
Compound (SMILES): CCCCc1ccc(NC(=O)OC)cc1
InChIKey: SPPFBNMAZMWLEL-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 207.27, ALogP 3.21, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COc1ccc([C@H]2C(C#N)=C([S-])N[C@](C)(O)[C@@H]2[n+]2ccccc2)cc1
InChIKey: KXEKURHMFVUHNN-YQVWRLOYSA-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 353.45, ALogP 1.9, HBA 5, HBD 2, PSA 69.16, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1)N1CCCC1
InChIKey: XBUPAQKIYWXHCF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.45, ALogP 4.56, HBA 5, HBD 0, PSA 72.64, QED 0.51
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2ccc(NC(C)=O)cc2)c1C
InChIKey: WQBKGTJPOPZNAU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.48, ALogP 3.68, HBA 5, HBD 1, PSA 60.33, QED 0.58
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1N=C(S)Nc1cc(C(=O)OC(C)C)cc(C(=O)OC(C)C)c1
InChIKey: KZOUIIVNAPOKKU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 475.52, ALogP 4.76, HBA 8, HBD 2, PSA 129.36, QED 0.14
Compound (SMILES): CC(Oc1ccccc1)C(=O)OCC(=O)Nc1sccc1C(N)=O
InChIKey: YPWSDYAFTGRIML-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 348.38, ALogP 1.8, HBA 6, HBD 2, PSA 107.72, QED 0.74
Compound (SMILES): CCOC(=O)c1cc(C#N)c(SCc2cccc3ccccc23)nc1C
InChIKey: YVYJLFALWOGUQZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.45, ALogP 4.88, HBA 5, HBD 0, PSA 62.98, QED 0.48
Compound (SMILES): COc1cccc(Nc2nc3cc(C)ccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: XQIXMPYCBDWVSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 454.94, ALogP 5.14, HBA 6, HBD 2, PSA 93.21, QED 0.42
Compound (SMILES): COc1ccc(-c2nn(CCC(=O)O)cc2/C=C2\SC(N)=NC2=O)cc1OC
InChIKey: RGJRHDUTZZCQDU-ZSOIEALJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.43, ALogP 1.97, HBA 8, HBD 2, PSA 129.03, QED 0.67
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cncnc2NC2CCNCC2)cc1
InChIKey: KMARINFNFFODQU-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 325.42, ALogP 2.01, HBA 5, HBD 2, PSA 70.15, QED 0.9
Compound (SMILES): O=C(CNC(=O)c1ccco1)OCC(=O)c1cccc2ccccc12
InChIKey: FEQBPTLYHBZIDF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.33, ALogP 2.59, HBA 5, HBD 1, PSA 85.61, QED 0.55
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21
InChIKey: ZEKZLJVOYLTDKK-VIFPVBQESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.35, ALogP 1.8, HBA 5, HBD 2, PSA 74.57, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C2CCCO2)cc1
InChIKey: XYZNRFUYDHNPBE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.36, ALogP 0.17, HBA 4, HBD 2, PSA 98.49, QED 0.81
Compound (SMILES): O=C(NCCc1ccccn1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: NAXMLNWGKRTPIP-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 387.51, ALogP 2.62, HBA 4, HBD 1, PSA 79.37, QED 0.83
Compound (SMILES): CCn1c(SCc2ccccc2)nc2cc(OC)c(OC)cc2c1=O
InChIKey: XKBYMXVGBRIOKW-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 356.45, ALogP 3.73, HBA 6, HBD 0, PSA 53.35, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCC(=O)NCC3CCCO3)nc3ccccc3c2=O)cc1
InChIKey: VQQFLQHLJBCLCZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.54, ALogP 2.18, HBA 8, HBD 2, PSA 111.55, QED 0.38
Compound (SMILES): COc1cccc(Cn2c(=O)c(CCc3ccccc3)nc3cnc(N4CCN(C)CC4)nc32)c1
InChIKey: HDFKNFUKPSYIGP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 470.58, ALogP 2.78, HBA 8, HBD 0, PSA 76.38, QED 0.41
Compound (SMILES): CCOc1ccc2nc(O)c(C(c3nnnn3CCOC)N3CCOCC3)cc2c1
InChIKey: CIGJHOSUQCRFEV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP 1.39, HBA 10, HBD 1, PSA 107.65, QED 0.58
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: NCFHNZRZUXCQCE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.31, ALogP 1.22, HBA 5, HBD 2, PSA 118.41, QED 0.63
Compound (SMILES): OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(CCc3ccccc3O2)O1
InChIKey: LGEBLKYAEQEJIZ-RJZRQDKASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 280.32, ALogP 0.6, HBA 5, HBD 3, PSA 79.15, QED 0.74
Compound (SMILES): CC1CC(C)CN(C(=O)COC(=O)c2cccnc2O)C1
InChIKey: JOSPRIJBJFEACS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.34, ALogP 1.45, HBA 5, HBD 1, PSA 79.73, QED 0.85
Compound (SMILES): Cc1c(Nc2nc(-c3ccccc3)cs2)c(=O)n(-c2ccccc2)n1C
InChIKey: WFCJBRPHZOOQGI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.46, ALogP 4.35, HBA 6, HBD 1, PSA 51.85, QED 0.59
Compound (SMILES): CCCNC(=O)CCC(=O)N1Cc2ccccc2Oc2ncccc21
InChIKey: LFTFGIFJQXDGBK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 339.4, ALogP 3.03, HBA 4, HBD 1, PSA 71.53, QED 0.91
Compound (SMILES): CCN1CCCc2cc(CN(CCN3CCOCC3)C(S)=Nc3cccc(OC)c3)ccc21
InChIKey: JWWWLRILINVXAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.67, ALogP 4.22, HBA 5, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: DUIYTPNGYJSNEK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 397.45, ALogP 2.62, HBA 5, HBD 0, PSA 84.66, QED 0.63
Compound (SMILES): Cc1ccccc1C(=O)NC1CCSC1=O
InChIKey: UQDIGEWIYNBXCL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 235.31, ALogP 1.76, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CCOC(=O)c1cc(C)n(-n2cnnc2)c1C
InChIKey: FMRHWBYBPVLUHB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 234.26, ALogP 1.18, HBA 6, HBD 0, PSA 61.94, QED 0.75
Compound (SMILES): COC(=O)C1=NN(C(=O)c2cccc(Br)c2)C(O)(c2ccc(Cl)cc2)C1
InChIKey: SQBIDZGSWLVWJR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.68, ALogP 3.32, HBA 5, HBD 1, PSA 79.2, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC3CC=CCC3)CC2)cc1
InChIKey: WZARNQWBFOEURI-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 350.48, ALogP 2.36, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc(C)cc3)cc2N)cc1
InChIKey: KGTPGXPOPLSDOB-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 387.42, ALogP 2.24, HBA 8, HBD 1, PSA 113.51, QED 0.67
Compound (SMILES): O=C(CSc1nnc(Cc2ccccc2)o1)NC1CC2CCC1C2
InChIKey: OXSZMEWGPASDJF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.45, ALogP 3.06, HBA 5, HBD 1, PSA 68.02, QED 0.82
Compound (SMILES): O=C(Nc1cc(C(=O)N2CCCC2)ccc1N1CCCC1)c1ccccc1F
InChIKey: NMGWTWIFIZRAET-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.45, ALogP 3.91, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CC(C)Oc1ccc(C2CNC(=O)C2)cc1
InChIKey: IQRQFDBETFFVOE-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 219.28, ALogP 2.08, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CN(C)c1ccc(C(CNS(=O)(=O)c2ccc3ccccc3c2)N2CCOCC2)cc1
InChIKey: DCYUYUSLIBKNGH-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 439.58, ALogP 3.26, HBA 5, HBD 1, PSA 61.88, QED 0.61
Compound (SMILES): CCOc1ccccc1N1C(=O)c2cccnc2C1=O
InChIKey: ULNNOQSNWGXTDM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.27, ALogP 2.28, HBA 4, HBD 0, PSA 59.5, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(F)cc3)nc3c2COc2ccc(F)cc2-3)cc1
InChIKey: HWYYQQZODSJCLO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.41, ALogP 6.26, HBA 3, HBD 0, PSA 31.35, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2-c2cc(Cl)ccc2O)cc1
InChIKey: NRRAHANSTHWCSI-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 371.82, ALogP 4.53, HBA 4, HBD 2, PSA 71.69, QED 0.67
Compound (SMILES): CCc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)nc(O)nc2O)cc1
InChIKey: SILAFZZGCORIQA-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1157 nM (pChEMBL 5.940000057220459)
Descriptors: MW 470.55, ALogP 3.21, HBA 7, HBD 3, PSA 132.72, QED 0.48
Compound (SMILES): CCCCCCNC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1
InChIKey: FWZHVKOLVLNCFF-FPLPWBNLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.59, ALogP 5.07, HBA 3, HBD 1, PSA 61.88, QED 0.41
Compound (SMILES): Cc1ccc(Cn2cnc3ccccc32)cc1C
InChIKey: LTIAMLPIPFJFFO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.32, ALogP 3.7, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): COc1ccc2oc(=O)c(-c3csc(Nc4cccc(O)c4)n3)cc2c1
InChIKey: DGMUCJVEVOZWBL-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 366.4, ALogP 4.37, HBA 7, HBD 2, PSA 84.59, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccco2)cc1
InChIKey: WUEKMGVFKQGAJY-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 322.39, ALogP 1.57, HBA 4, HBD 2, PSA 88.41, QED 0.81
Compound (SMILES): CCC(C)Nc1cc(C)c(C#N)c2nc3ccccc3n12
InChIKey: LTYRDPMOZHAWTD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 278.36, ALogP 3.88, HBA 4, HBD 1, PSA 53.12, QED 0.79
Compound (SMILES): CC(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)cc1.Cl
InChIKey: ZTCUSHBSYQSOQF-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 5997 nM (pChEMBL 5.21999979019165)
Descriptors: MW 433.53, ALogP 3.86, HBA 5, HBD 2, PSA 92.5, QED 0.58
Compound (SMILES): CNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1
InChIKey: QWYOWNYXFXZDJB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 328.41, ALogP 1.9, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): O=C1c2ccccc2CN1C(CO)c1ccccc1
InChIKey: BRHIHBMXXRPRCQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 253.3, ALogP 2.38, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): CC(C)CC(C)NCc1ccc(C(F)(F)F)cc1
InChIKey: POSWUFVSESLBCI-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 259.31, ALogP 4.23, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): COc1ccc(C)cc1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O
InChIKey: XEOHXURLXCMNSH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.37, ALogP 0.2, HBA 7, HBD 1, PSA 99.4, QED 0.86
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1
InChIKey: ZDFGBFFUUMQLKE-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 412.54, ALogP 3, HBA 7, HBD 1, PSA 105.4, QED 0.64
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(C[S+]([O-])Cc3ccc(C)cc3)o2)CC1
InChIKey: YZTRJRNHOBAQLD-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 418.52, ALogP 2.95, HBA 5, HBD 0, PSA 86.05, QED 0.67