lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C(=O)NCC1(c2ccccc2)CCCC1)N1CCOCC1
InChIKey: CIMNDLLQVWHXSU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.45, ALogP 2.34, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(=O)N1c2ccc3ccccc3c2C2C=CCC2C1c1ccc(Br)cc1
InChIKey: QXFVAFMBSIXVEP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.33, ALogP 6.37, HBA 1, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): COc1ccc2[nH]c3c4c(ccc3c2c1)C(=O)C=CC4=O
InChIKey: LETGFRZUYFTHIV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 277.28, ALogP 3.26, HBA 3, HBD 1, PSA 59.16, QED 0.74
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2ccc(Br)s2)c1
InChIKey: VMNPWJSDISVGEK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.27, ALogP 3.33, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): Cc1nnc(SCc2ccccc2)nc1O
InChIKey: IAVWZUPKJCZVRX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 233.3, ALogP 2.18, HBA 5, HBD 1, PSA 58.9, QED 0.82
Compound (SMILES): COc1nc(Nc2ccc(OC)c(Cl)c2)nc(OC)n1
InChIKey: GICVTFYKGKMNFM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 296.71, ALogP 2.29, HBA 7, HBD 1, PSA 78.39, QED 0.91
Compound (SMILES): CCC(c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2cccc(C)c2nc1O
InChIKey: BJKYFJWHBSKCIJ-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 482.59, ALogP 5.22, HBA 8, HBD 1, PSA 93.1, QED 0.29
Compound (SMILES): FC(F)(F)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIKey: NNESIWUNPNCERG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.31, ALogP 5.39, HBA 2, HBD 2, PSA 24.06, QED 0.63
Compound (SMILES): Cc1ccc(OCCCCn2ccnc2)c(Cl)c1
InChIKey: LGPXBXWHPQZMIE-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 264.76, ALogP 3.7, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1C
InChIKey: WNFBOYNQBYBYQZ-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 363.44, ALogP 2.32, HBA 4, HBD 1, PSA 83.91, QED 0.78
Compound (SMILES): Cc1cc(O)nc(SCC(=O)Nc2ccc(Br)cc2)n1
InChIKey: QRTHKASXQUHGRO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.23, ALogP 2.98, HBA 5, HBD 2, PSA 75.11, QED 0.65
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)cc1S(N)(=O)=O
InChIKey: ONSWFCUAGPGBRU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.48, ALogP 3.72, HBA 7, HBD 2, PSA 116.43, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(/C=C3\C(=O)Nc4ccccc43)o2)cc1
InChIKey: GVLJYOXYVQIXNK-WJDWOHSUSA-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 366.4, ALogP 3.09, HBA 4, HBD 2, PSA 102.4, QED 0.7
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(Cc2ccccn2)CC1
InChIKey: ZFOLEDDKBOAKBY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.39, ALogP 1.97, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nc2ccccc2o1
InChIKey: VHSCCUYHIAWNPT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.41, ALogP 3.9, HBA 4, HBD 0, PSA 46.34, QED 0.69
Compound (SMILES): CCOc1ccc(NC(=O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1
InChIKey: HMAXUYYRQUPOJJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.55, ALogP 4.41, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): Cc1cc(=O)oc2c(C)c(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: VBTZSIKYNWSHLO-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 430.48, ALogP 1.79, HBA 6, HBD 2, PSA 128.7, QED 0.55
Compound (SMILES): Cc1ccccc1SCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: SDHBFUCOEDIHSI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.46, ALogP 3.56, HBA 4, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CC(C)n1cc(-c2nc(C(=O)NN)cs2)c(=O)n(Cc2ccccc2)c1=O
InChIKey: VRLRIXUBUDKTHA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 385.45, ALogP 1.37, HBA 8, HBD 2, PSA 112.01, QED 0.39
Compound (SMILES): COc1cccc(CNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIKey: UTHCJWQDQHKWLC-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 410.52, ALogP 1.96, HBA 5, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): CC1=C(C)C(c2ccccc2)NC(S)=N1
InChIKey: LVLSWQUSHVNHNB-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 218.32, ALogP 2.91, HBA 2, HBD 2, PSA 24.39, QED 0.7
Compound (SMILES): O=C1N=C(N2CCCC2C(=O)O)S/C1=C\c1ccco1
InChIKey: HAUMQCSUBABHPJ-YFHOEESVSA-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 292.32, ALogP 1.8, HBA 5, HBD 1, PSA 83.11, QED 0.84
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIKey: DCMOOVZANVKOKC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.32, ALogP 3.19, HBA 3, HBD 1, PSA 59.16, QED 0.69
Compound (SMILES): CCOC(=O)c1c(N)c(C#N)c2n1CCCC2
InChIKey: BLIODJPMVYMPJT-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 233.27, ALogP 1.45, HBA 5, HBD 1, PSA 81.04, QED 0.78
Compound (SMILES): Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(c1cccc(Br)c1)N1C(=N2)C(=O)Nc2ccccc21
InChIKey: HYDMFUZHGGQSQC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 529.35, ALogP 5.44, HBA 7, HBD 1, PSA 105.66, QED 0.28
Compound (SMILES): Cn1c(-c2ccccc2)c(C=O)c2ccccc21
InChIKey: YJOWMBICANYBLV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 235.29, ALogP 3.66, HBA 2, HBD 0, PSA 22, QED 0.62
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: QYOAAZHZUKLPFB-QPJJXVBHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.25, ALogP 0.65, HBA 5, HBD 3, PSA 104.5, QED 0.31
Compound (SMILES): CCn1c(SCC(=O)N2CCCc3ccccc32)nc2cccnc21
InChIKey: ZSVLCFSQYCVBPU-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 352.46, ALogP 3.52, HBA 5, HBD 0, PSA 51.02, QED 0.67
Compound (SMILES): Cc1cnn(CCC(=O)NNC(S)=NCC(C)C)c1
InChIKey: CBLYNQRDIQNEOH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 283.4, ALogP 1.14, HBA 4, HBD 3, PSA 71.31, QED 0.33
Compound (SMILES): COC(=O)c1ccc2c(c1)N(C)C(=O)CS2
InChIKey: KVJXXYMFFBWNFZ-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 237.28, ALogP 1.54, HBA 4, HBD 0, PSA 46.61, QED 0.7
Compound (SMILES): Cc1noc(C)c1CSCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: HQHYLIVUVJPXCC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.46, ALogP 3.01, HBA 5, HBD 0, PSA 49.58, QED 0.82
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)NCCc1ccccc1
InChIKey: KJQWMYXQDNPWHC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.5, ALogP 3.98, HBA 6, HBD 1, PSA 72.95, QED 0.45
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccccc1SC
InChIKey: QBBAFEGBUNWQIK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.39, ALogP 3.84, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): Nc1ccc2oc3ccc(N)cc3c(=O)c2c1
InChIKey: ATLPNNQYMFUNKY-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 = 397.2 nM (pChEMBL 6.400000095367432)
Descriptors: MW 226.24, ALogP 2.11, HBA 4, HBD 2, PSA 82.25, QED 0.45
Compound (SMILES): O=C(CCS(=O)(=O)c1cccc2nsnc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: LEKGYXKHGRXRTF-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 474.56, ALogP 1.93, HBA 9, HBD 0, PSA 101.93, QED 0.53
Compound (SMILES): CC(C)(CO)NC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIKey: PUIOULMCHISUTF-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 299.31, ALogP 0.4, HBA 6, HBD 2, PSA 121.9, QED 0.62
Compound (SMILES): COC(=O)C(C)Sc1nnc(Cc2cc(O)nc(O)n2)n1-c1cccc(OC)c1
InChIKey: RWBHIKBYKKYTOY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.45, ALogP 1.72, HBA 11, HBD 2, PSA 132.48, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1ccc(Oc2ccccc2)cc1
InChIKey: SZQSEHPSIRLYEM-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 326.38, ALogP 3.67, HBA 4, HBD 1, PSA 68.29, QED 0.78
Compound (SMILES): Cc1ccc(CSCc2ccc(C(=O)NC3CCCC3)o2)cc1
InChIKey: CUJPRTVKQGMOIQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.47, ALogP 4.69, HBA 3, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): COCCNC1=C(Cl)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIKey: MGNGKERZUINZDV-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.6, ALogP 2.55, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): Cc1ccc(/C=C2\C(=O)Nc3ccccc32)o1
InChIKey: DWJWWZSAYOTJGO-WQLSENKSSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 225.25, ALogP 3.08, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(CO)o1
InChIKey: DPPJBSCBFUJDEM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 232.24, ALogP 2.45, HBA 3, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): COc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc1OC
InChIKey: WHJKJQHHFCBZKD-NTCAYCPXSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.42, ALogP 4.83, HBA 4, HBD 1, PSA 68.65, QED 0.71
Compound (SMILES): CCc1ccccc1N1C(=O)CC(=O)NC1=O
InChIKey: TYBRNGGSYFYIRM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 232.24, ALogP 1.22, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): COc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)c(C(=O)/C=C/c2cccs2)c1
InChIKey: WXRQSSDKZSUSFS-CMDGGOBGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.42, ALogP 4.78, HBA 7, HBD 0, PSA 95.74, QED 0.14
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3C(F)(F)F)cc2nn1C
InChIKey: NGUZPGUGCBZPAO-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 445.36, ALogP 4.94, HBA 4, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIKey: YVFJMGDDQJHTLZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.85, ALogP 2.44, HBA 4, HBD 0, PSA 63.68, QED 0.77
Compound (SMILES): CCOC(=O)C1SC2(C(F)(F)C(F)F)CC1(O)c1c(c(OC)c3occc3c1OC)O2
InChIKey: HSTSJRSSHFKGQN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 466.41, ALogP 3.7, HBA 8, HBD 1, PSA 87.36, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1
InChIKey: BZUOSVLDCCQCLI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.48, ALogP 1.99, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): Nc1nc2ccc(C(=O)Nc3ccccc3)cc2s1
InChIKey: HWMYOGNXEBTENC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.33, ALogP 3.13, HBA 4, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)CCc1nnc(-c2ccccc2)o1
InChIKey: DKPUHRHSPMWPDQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.37, ALogP 3.47, HBA 4, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCCCCC3)c3cc(C)ccc3n2)cc1
InChIKey: CMKVDFYYROPTNA-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 374.48, ALogP 5.24, HBA 3, HBD 0, PSA 42.43, QED 0.63
Compound (SMILES): COc1ccc(-c2nnc3sc(-c4ccccn4)nn23)cc1
InChIKey: COSWRDBUZIFBRV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.35, ALogP 2.92, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): O=C1N=C(NNc2ccccc2)S/C1=C\c1ccccc1
InChIKey: NFTWZPUXXWJGPH-KAMYIIQDSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.37, ALogP 3.27, HBA 4, HBD 2, PSA 53.49, QED 0.67
Compound (SMILES): CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccccc2)CC1
InChIKey: PYNRIOOMHAZTGE-CAPFRKAQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 463.56, ALogP 2.48, HBA 8, HBD 0, PSA 98.78, QED 0.54
Compound (SMILES): COc1cc2ncnc(NCc3cccs3)c2cc1OC
InChIKey: SZXQNJNKRNPSJD-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 301.37, ALogP 3.32, HBA 6, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1
InChIKey: WHFFHMRXMDAIBS-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 392.44, ALogP 1.83, HBA 7, HBD 1, PSA 114.63, QED 0.61
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cccc(C)c2)c2cccnc12
InChIKey: BQROOMMOZVLFNL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.42, ALogP 3.74, HBA 4, HBD 1, PSA 68.29, QED 0.77
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(CN2CCOCC2)cc1
InChIKey: JYQADNKFDXUPRR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.54, ALogP 2.56, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=C(NNC(=S)NCCc1ccccc1)c1ccc(Br)s1
InChIKey: QWAVJJBQEUWIDM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.32, ALogP 2.86, HBA 3, HBD 3, PSA 53.16, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)-c1nnc(-c3cccs3)n1C(C)(C)C2
InChIKey: IONTWORZCRVBQQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.44, ALogP 3.98, HBA 6, HBD 0, PSA 49.17, QED 0.72
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)n1cnc2ccccc21
InChIKey: UVNUKMIOEIQWBO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 309.35, ALogP 2.82, HBA 5, HBD 0, PSA 64.85, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SCc2ccc(F)cc2)cc1
InChIKey: XFSGUJGQXCSFIG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.56, ALogP 5.98, HBA 6, HBD 0, PSA 60.17, QED 0.34
Compound (SMILES): COc1ccc(-c2ccccc2)cc1NCc1ccc(OC)c(OC)c1
InChIKey: LYYSLSFJEMCHDP-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.43, ALogP 4.99, HBA 4, HBD 1, PSA 39.72, QED 0.65
Compound (SMILES): COCCCn1c(SCc2nnc(-c3ccccc3)o2)nc2sc3c(c2c1=O)CCC3
InChIKey: KIZNHVQCIVFZMR-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 454.58, ALogP 4.33, HBA 9, HBD 0, PSA 83.04, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCN(c3ccccn3)CC2)cc1.[O-][Cl+3]([O-])([O-])O
InChIKey: WYHPNWDRWWBLFV-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 416.55, ALogP 2.14, HBA 5, HBD 0, PSA 73.82, QED 0.69
Compound (SMILES): COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(N3CCN(c4ccccc4)CC3)C2=O)c1
InChIKey: WNKBVQSCFXUFAW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.48, ALogP 1.71, HBA 8, HBD 0, PSA 96.46, QED 0.5
Compound (SMILES): Cc1nn(CC(=O)NCCN2CCOCC2)c(C)c1[N+](=O)[O-]
InChIKey: RGELYJOQVZPREK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.34, ALogP -0.14, HBA 7, HBD 1, PSA 102.53, QED 0.58
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: SWYUTQLARGBMCC-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 414.52, ALogP 3.44, HBA 4, HBD 1, PSA 83.55, QED 0.68
Compound (SMILES): Cc1ccc2oc(N)c(C=O)c(=O)c2c1
InChIKey: ZUOLPKRXZRWAFV-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 203.2, ALogP 1.5, HBA 4, HBD 1, PSA 73.3, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1OC
InChIKey: CJLHZQGCGMYBNT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.41, ALogP 2.51, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): O=C(CCCC(=O)OCC(F)(F)C(F)F)Nc1ccc(NC(=O)CCCC(=O)OCC(F)(F)C(F)F)cc1
InChIKey: FVWJAUCMVNZKOE-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 564.43, ALogP 4.79, HBA 6, HBD 2, PSA 110.8, QED 0.22
Compound (SMILES): O=C(O)c1ccc(N2C(=O)CC(N3CCN(c4ccc(Cl)cc4)CC3)C2=O)cc1
InChIKey: MRBYPBJHVJZLNN-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 413.86, ALogP 2.49, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): O=C(CSc1c2c(nc3ccc(Cl)cc13)CCCC2)NCc1ccco1
InChIKey: HLRNIQDTJHUKJW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 386.9, ALogP 4.77, HBA 4, HBD 1, PSA 55.13, QED 0.64
Compound (SMILES): CCOc1ccccc1NC(=O)C1C2CCC3C(CCC21)C3(Cl)Cl
InChIKey: DZBNRLJJOLPANB-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 368.3, ALogP 4.88, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CCc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)cc1
InChIKey: GSNNWCVFRNINCY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.54, ALogP 4.29, HBA 7, HBD 0, PSA 106.53, QED 0.28
Compound (SMILES): CCOc1cc(CN2CCN(C(=O)c3ccco3)CC2)ccc1OC
InChIKey: JATMPZCAMODSSH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92451 nM (pChEMBL 4.033999919891357)
Descriptors: MW 344.41, ALogP 2.64, HBA 5, HBD 0, PSA 55.15, QED 0.81
Compound (SMILES): c1ccc(CN2CC[C@@H](CNc3ncnc4ccccc34)C2)cc1
InChIKey: UDUVTWVITKQZKA-KRWDZBQOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.42, ALogP 3.56, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): Cc1cc(C)c(Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3sccc32)c(C)c1
InChIKey: LTFAEMMVJMLDFG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.58, ALogP 3.89, HBA 7, HBD 1, PSA 86.24, QED 0.43
Compound (SMILES): Cc1nn(C)c(C(=O)NN)c1Cl
InChIKey: JZTBRQZNXALQSP-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 188.62, ALogP -0.01, HBA 4, HBD 2, PSA 72.94, QED 0.37
Compound (SMILES): CC1CCC(C(=O)NC(C(=O)N2CCN(c3ccccn3)CC2)C(C)C)CC1
InChIKey: MBYABQKQUVYBIN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.54, ALogP 2.7, HBA 4, HBD 1, PSA 65.54, QED 0.84
Compound (SMILES): CC1CC(C)CN(c2cc(N(C)CCO)c([N+](=O)[O-])c3nonc23)C1
InChIKey: ZIJWJVHJPPZHKS-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  2150 nM (pChEMBL 5.668000221252441)
Descriptors: MW 349.39, ALogP 2.04, HBA 8, HBD 1, PSA 108.77, QED 0.65
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: UMUMUFGTAGWRHA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.43, ALogP 4.18, HBA 4, HBD 0, PSA 66.69, QED 0.6
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)c1
InChIKey: MOEQUVCKTYBKCY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 444.56, ALogP 5.57, HBA 5, HBD 1, PSA 60.45, QED 0.36
Compound (SMILES): CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: ROWWNDRRIMYREO-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 466.93, ALogP 4.2, HBA 6, HBD 0, PSA 96.61, QED 0.46
Compound (SMILES): CCOc1ccc(-n2c(S)nnc2CCc2ccccc2)cc1
InChIKey: IOXFEAUVOCCBMC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 325.44, ALogP 3.74, HBA 5, HBD 1, PSA 39.94, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1C
InChIKey: MGLCBHATWBRYSN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.49, ALogP 3.27, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): COCCN(CCOC)C(=O)c1cc2sc3ccccc3c2s1
InChIKey: YEUVBWOZBPFBGW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.48, ALogP 3.85, HBA 5, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): COc1ccc(-c2csc3ncnc(Oc4ccc5c(C)cc(=O)oc5c4)c23)cc1
InChIKey: IXIXOJZELNGWEJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 416.46, ALogP 5.57, HBA 7, HBD 0, PSA 74.45, QED 0.36
Compound (SMILES): CN1C(=O)C2(c3ccccc31)N(C)CC(c1ccccn1)C21SC(=S)N(Cc2ccco2)C1=O
InChIKey: BTTANWUSMTYSJK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 490.61, ALogP 3.37, HBA 7, HBD 0, PSA 69.89, QED 0.52
Compound (SMILES): CC(C)C(=O)Nc1cccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: JVEUTRQQZQALLY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.45, ALogP 1.86, HBA 4, HBD 3, PSA 118.36, QED 0.71
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: PKSAODJTRJMMEV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.31, ALogP 2.6, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): Cc1ccc2oc(-c3cc(NC(=O)Cc4ccccc4)ccc3Cl)nc2c1
InChIKey: ISUJCQSOLFHMQB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.84, ALogP 5.64, HBA 3, HBD 1, PSA 55.13, QED 0.5