lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Nc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(C)n2)n1
InChIKey: MISLQWFHOYXZAS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.4, ALogP 1.79, HBA 9, HBD 2, PSA 106.85, QED 0.85
Compound (SMILES): O=C(O)CNc1nc(Cl)ccc1[N+](=O)[O-]
InChIKey: LKDSFMWYBXKOJJ-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 231.59, ALogP 1.14, HBA 5, HBD 2, PSA 105.36, QED 0.46
Compound (SMILES): CCN(CC)Cc1c(NC(=O)c2ccccc2)sc(C)c1C
InChIKey: CPYRSGLYASSSSA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.47, ALogP 4.46, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(O)c1c(NC(=O)N2CCCC2)sc2c1CCCC2
InChIKey: RPDNMQZIQNBDBU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 294.38, ALogP 2.95, HBA 3, HBD 2, PSA 69.64, QED 0.88
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: FJCVDFYPGRBGPC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 458.27, ALogP 4.23, HBA 5, HBD 2, PSA 114.47, QED 0.41
Compound (SMILES): Oc1nc(CSc2ccccn2)nc2c1oc1ccccc12
InChIKey: OFPPBURSJQTDOK-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 309.35, ALogP 3.77, HBA 6, HBD 1, PSA 72.04, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)Cc2cccs2)cc1Cl
InChIKey: YYWQUDLJNHFLHQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.77, ALogP 3.89, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2)n1
InChIKey: NZKFCGVVILYGBE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.44, ALogP 2.38, HBA 6, HBD 2, PSA 80.32, QED 0.64
Compound (SMILES): Sc1nnc(-c2ccc3ccccc3n2)o1
InChIKey: SZMKYZQJVSWESI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 229.26, ALogP 2.57, HBA 5, HBD 1, PSA 51.81, QED 0.65
Compound (SMILES): Cc1cccc(-c2nc(C[S+]([O-])CC(=O)N3CCCCC3)c(C)o2)c1
InChIKey: SCZQFLDSWBAQCW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.48, ALogP 3.22, HBA 4, HBD 0, PSA 69.4, QED 0.77
Compound (SMILES): CCCCOc1ccc(CSCCN)cc1Cl.Cl
InChIKey: CQXLQFKKJZJEJS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 273.83, ALogP 3.71, HBA 3, HBD 1, PSA 35.25, QED 0.73
Compound (SMILES): COc1ccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)cc1
InChIKey: ZWLAGTCIKKTZFU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.47, ALogP 3.16, HBA 6, HBD 1, PSA 91.14, QED 0.68
Compound (SMILES): COc1ccc(-n2c(SCC3CNC(=O)O3)nnc2-c2ccc(Cl)cc2)cc1
InChIKey: GVNJFYLCXHKWCQ-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 416.89, ALogP 3.8, HBA 7, HBD 1, PSA 78.27, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc(NC(=O)c2cccs2)cc1
InChIKey: LYBBBTXASDTIDA-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 370.86, ALogP 4.84, HBA 3, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)CC2)cc1
InChIKey: PIWZHNYGGBWDPC-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 463.99, ALogP 3.1, HBA 5, HBD 0, PSA 70.16, QED 0.68
Compound (SMILES): Cc1cccc(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)c1
InChIKey: ZKQLRTZZWJYSMY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.31, ALogP 5.95, HBA 3, HBD 1, PSA 47.56, QED 0.54
Compound (SMILES): COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.O
InChIKey: WTEKKBNMVUOLJX-GDUXWEAWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495.64, ALogP 5.27, HBA 5, HBD 1, PSA 67.45, QED 0.37
Compound (SMILES): O=C(CCCc1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: IBPOYKXQXZSYSI-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 284.31, ALogP 3.56, HBA 3, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): CCOc1ccc(C(CCc2ccccc2)NC(=O)c2ccccc2F)cc1OCC
InChIKey: FZXZQKUQTZCLFS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.51, ALogP 5.73, HBA 3, HBD 1, PSA 47.56, QED 0.45
Compound (SMILES): Nc1c(N2CCCCC2)c(=O)[nH]c(=O)n1-c1ccccc1
InChIKey: WEOANPSUSNCHBY-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 286.33, ALogP 1.1, HBA 5, HBD 2, PSA 84.12, QED 0.87
Compound (SMILES): O=C(CSCc1ccc(F)cc1)Nc1nc2c(s1)CCCC2
InChIKey: BOEATSOZMRMDAA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.46, ALogP 4.03, HBA 4, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Cn1cc(-c2ccccc2)cc(C#N)c1=O
InChIKey: QDJMBXOGLZMLJK-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 210.24, ALogP 1.92, HBA 3, HBD 0, PSA 45.79, QED 0.72
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)c2cccc(NC(=O)C3CC3)c2)c1)C1CC1
InChIKey: JMQOMOFOUHVEDO-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 384.46, ALogP 3.22, HBA 4, HBD 2, PSA 92.34, QED 0.8
Compound (SMILES): CCC(=O)Nc1cccc(NC(=O)CN2CCN(c3ccccc3OC)CC2)c1
InChIKey: GREOLQFCVBCKBA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.49, ALogP 2.8, HBA 5, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccccn1)c1ccco1
InChIKey: BQEMTMNSMJLMAJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.75, ALogP 3.83, HBA 4, HBD 2, PSA 84.23, QED 0.75
Compound (SMILES): CCCCNC(=O)Oc1cc(CCl)on1
InChIKey: DCBQDLAUEONCMZ-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 232.67, ALogP 2.3, HBA 4, HBD 1, PSA 64.36, QED 0.63
Compound (SMILES): CC1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)Nc3ccccc32)c2ccccc21
InChIKey: KLSFETDKCPYEJH-KGENOOAVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.49, ALogP 4.54, HBA 3, HBD 1, PSA 54.34, QED 0.66
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)N(CCO)c3ccccc3)C2=O)cc1OC
InChIKey: NXPWCDPTKZLZOM-HKWRFOASSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 472.59, ALogP 3.32, HBA 7, HBD 1, PSA 79.31, QED 0.44
Compound (SMILES): Cc1cc(CNC(=O)CC2C(=O)NCCN2CC(C)(C)C)nn1C
InChIKey: KJNHCKXDSHLSKW-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 335.45, ALogP 0.58, HBA 5, HBD 2, PSA 79.26, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N(CCN2CCCCCC2)Cc2ccco2)cc1
InChIKey: JAACPTLVSQHMPO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.59, ALogP 4.53, HBA 5, HBD 1, PSA 57.95, QED 0.49
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccn1)c1ccc(F)cc1
InChIKey: PYAYJJPKAJENGU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.43, ALogP 2.13, HBA 6, HBD 1, PSA 82.97, QED 0.73
Compound (SMILES): N#C/C(=C/c1ccc(N2CCOCC2)o1)C(=O)NC1CCCCC1
InChIKey: APSOMBILXZWHQR-OWBHPGMISA-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 329.4, ALogP 2.47, HBA 5, HBD 1, PSA 78.5, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1OC
InChIKey: GROMYFZLFCKVII-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.42, ALogP 4.33, HBA 4, HBD 2, PSA 72.48, QED 0.68
Compound (SMILES): Cn1c(Nc2cccc(Cl)c2)nc2ccccc21
InChIKey: YNZWVGCMZYGYOV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 257.72, ALogP 3.97, HBA 3, HBD 1, PSA 29.85, QED 0.75
Compound (SMILES): Fc1ccc(CN=C(S)Nc2ccccc2Cl)cc1
InChIKey: YGFJLIIDCRUTAG-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 294.78, ALogP 4.38, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1
InChIKey: MTTAETNHHMARBF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 294.31, ALogP 3.64, HBA 3, HBD 2, PSA 71.34, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(Oc2cnc3ccccc3n2)cc1
InChIKey: ODTRYISXOOHOGX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.3, ALogP 3.38, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)c3oc(C)cc3C)C2)cc1OC
InChIKey: DVGMYMBIHZYABI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.44, ALogP 3.63, HBA 5, HBD 1, PSA 63.94, QED 0.88
Compound (SMILES): CCC1CCC2(CC1)N=C(S)N(c1ccccc1)N2
InChIKey: QKZOYHNBCBYHGR-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 275.42, ALogP 3.59, HBA 3, HBD 2, PSA 27.63, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)CSC1CC(=O)N(c2ccc3c(c2)OCO3)C1=O
InChIKey: QVDLGVRGIVANBP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.44, ALogP 2.43, HBA 7, HBD 1, PSA 94.17, QED 0.73
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1
InChIKey: PGHJUPCPUCBGBV-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  81830 nM (pChEMBL 4.086999893188477)
Descriptors: MW 412.51, ALogP 1.55, HBA 6, HBD 1, PSA 102.01, QED 0.65
Compound (SMILES): Clc1cccc(NCc2nnc(SCc3ccccc3)o2)c1
InChIKey: NPMCKXGXRGFJRC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.83, ALogP 4.63, HBA 5, HBD 1, PSA 50.95, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(Br)c(=O)n2ccccc12
InChIKey: KBAVSMAYRNASIF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.12, ALogP 2.24, HBA 4, HBD 0, PSA 47.78, QED 0.8
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)c1
InChIKey: WOFADQGNZCAREQ-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 359.39, ALogP 4.46, HBA 5, HBD 1, PSA 77.25, QED 0.58
Compound (SMILES): CCC(C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2
InChIKey: QXTXPYIICNLTBY-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 427.46, ALogP 4.04, HBA 8, HBD 0, PSA 84.06, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)Nc1ccccc1C(=O)N1CCCC1
InChIKey: SPFKCRXFIXYGRJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 274.36, ALogP 2.91, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCC(C)CC2)n1
InChIKey: LHBKDAXVWWQCGB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 342.45, ALogP 2.26, HBA 6, HBD 1, PSA 75.94, QED 0.92
Compound (SMILES): c1coc(-c2nnc3sc(-c4cccs4)nn23)c1
InChIKey: VHCIKUFUDBLRGC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 274.33, ALogP 3.17, HBA 7, HBD 0, PSA 56.22, QED 0.56
Compound (SMILES): CC(C)=NNc1nc(-c2ccccc2)c(C)s1
InChIKey: PHNPJMNJTLYYAU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.35, ALogP 3.93, HBA 4, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): COc1ccc(C(=O)C2CCCN(Cc3cccn3-c3ccccn3)C2)c(C)c1
InChIKey: MFGGANWOTSXZQA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.5, ALogP 4.28, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)NC1CCCC1
InChIKey: RZBLTCAXUHCUKK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.37, ALogP 2.62, HBA 5, HBD 2, PSA 100.92, QED 0.5
Compound (SMILES): CN(Cc1ccccc1)C(S)=Nc1cccnc1
InChIKey: YLFAJUSVKHNKGA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 257.36, ALogP 3.13, HBA 2, HBD 1, PSA 28.49, QED 0.52
Compound (SMILES): CCCCCNC(=O)Cc1ccc(OC)cc1
InChIKey: SLQDOAXYSIZYPS-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 235.33, ALogP 2.54, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): O=C(N1CCOCC1)N1CCCC(c2nc(-c3cccs3)no2)C1
InChIKey: FDCXOWUTWXHGJB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 348.43, ALogP 2.43, HBA 6, HBD 0, PSA 71.7, QED 0.83
Compound (SMILES): O=C(Cn1cc([N+](=O)[O-])ccc1=O)NCc1ccc(Cl)cc1Cl
InChIKey: IBBQVDWFCSFESJ-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 356.17, ALogP 2.38, HBA 5, HBD 1, PSA 94.24, QED 0.66
Compound (SMILES): Cc1ccc(/C=C/c2nc(O)c3ccccc3n2)cc1
InChIKey: MBJSUONJTWIBKH-ZHACJKMWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 262.31, ALogP 3.81, HBA 3, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): Cc1nc2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3Cl)cc2s1
InChIKey: VQTWWXBODSJCPH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 392.78, ALogP 4.33, HBA 7, HBD 1, PSA 128.27, QED 0.52
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2c[nH]c3ccccc23)sc2c1CCCC2
InChIKey: AZYGNQWUBKNZLM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 414.55, ALogP 5.02, HBA 5, HBD 2, PSA 71.19, QED 0.44
Compound (SMILES): CCOC(=O)C1C(=O)Nc2nc(C)nn2C1c1ccccc1
InChIKey: NULKNWNNTGSSHC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.32, ALogP 1.31, HBA 6, HBD 1, PSA 86.11, QED 0.68
Compound (SMILES): CCc1ccc(/C=C/C(=O)c2c(C)cc(C)nc2O)cc1
InChIKey: MTBXGPRABZJFKG-MDZDMXLPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.36, ALogP 3.86, HBA 3, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): COc1ccccc1N=C(S)NCCc1ccccc1
InChIKey: KOFPSIKTKXVIOM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.4, ALogP 3.44, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1ccccc1
InChIKey: PQYCXBIKLGOVNX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.31, ALogP 1.6, HBA 5, HBD 1, PSA 83.41, QED 0.65
Compound (SMILES): COc1ccc(N/C=C2/CCCCC2=O)cc1
InChIKey: OCLMMJLZDJWQAW-KHPPLWFESA-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 231.29, ALogP 3.13, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cc(COc2cncc(Cl)c2)on1)c1ccccc1
InChIKey: IZAYLPGELUNTSP-KRWDZBQOSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 401.81, ALogP 2.95, HBA 7, HBD 1, PSA 103.55, QED 0.61
Compound (SMILES): CCCc1ccc2oc(C(=O)N3CCC[C@H]3CO)c(C)c2c1
InChIKey: XQEBMFDKPYGOFH-AWEZNQCLSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.39, ALogP 3.29, HBA 3, HBD 1, PSA 53.68, QED 0.94
Compound (SMILES): CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIKey: WVKGFRABIFGANZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 444.56, ALogP 3.35, HBA 6, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: OBJVECFWCAOUQM-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 355.4, ALogP 0.48, HBA 7, HBD 0, PSA 82.13, QED 0.67
Compound (SMILES): O=C(Nc1ccc(/C=C/c2nc3ccccc3o2)cc1)c1c(F)cccc1F
InChIKey: ITYQHBKGMDYQOB-JLHYYAGUSA-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 376.36, ALogP 5.53, HBA 3, HBD 1, PSA 55.13, QED 0.51
Compound (SMILES): Cc1nc2sc(C(c3ccco3)N3CCC(C)CC3)c(O)n2n1
InChIKey: QUTAQYDECKJJID-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.43, ALogP 3.22, HBA 7, HBD 1, PSA 66.8, QED 0.8
Compound (SMILES): C/C=C/Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: HOUTXBFYHCPSEI-ONEGZZNKSA-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 317.39, ALogP 1.38, HBA 6, HBD 1, PSA 75.92, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)CC2(CC(=O)O)CCCC2)c1
InChIKey: OWYWMHXUQVRTGS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.35, ALogP 3.36, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): Cc1ccc(OCCNCC(O)COc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: WAFVIINLDVKFKT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.39, ALogP 2.4, HBA 4, HBD 2, PSA 50.72, QED 0.7
Compound (SMILES): CN(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccc(F)cc1
InChIKey: DCNWNKJGIHKMCU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.42, ALogP -0.11, HBA 5, HBD 1, PSA 78.95, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(Br)o1)OCc1ccccc1
InChIKey: LMTSVBLXIGUTGJ-VQHVLOKHSA-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 307.14, ALogP 3.8, HBA 3, HBD 0, PSA 39.44, QED 0.64
Compound (SMILES): CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](c2ccccc2)[C@H]1CCCO
InChIKey: YAXLDJFKHIKXLE-DBXWQHBBSA-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 375.47, ALogP 2.29, HBA 5, HBD 1, PSA 68.23, QED 0.79
Compound (SMILES): CCOC(=O)C(CCCCCOc1ccc([N+](=O)[O-])cc1)C(=O)OCC
InChIKey: JQUKYRFWXVHJOU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.4, ALogP 3.28, HBA 7, HBD 0, PSA 104.97, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(O)CN2CCCC2)c2ccccc2)cc1
InChIKey: PUMGWAPCGWENNG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.51, ALogP 2.65, HBA 4, HBD 1, PSA 60.85, QED 0.81
Compound (SMILES): C[C@@H](O)C1NC(=O)[C@H](CCCCN)NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC1=O
InChIKey: YLZKQRZICDHBHV-KTIYALIWSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 14150 nM (pChEMBL 4.849999904632568)
Descriptors: MW 539.57, ALogP -0.61, HBA 9, HBD 7, PSA 231.81, QED 0.13
Compound (SMILES): CCCN1CCN(CCCNC(=O)Cn2cc3c(n2)CCCC3)CC1
InChIKey: JTNMFMMFPAJVAG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.51, ALogP 1.3, HBA 5, HBD 1, PSA 53.4, QED 0.72
Compound (SMILES): COC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2c(C)cccn2c1=O
InChIKey: ALWLRSIGXVGTJV-NTCAYCPXSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.42, ALogP 2.46, HBA 7, HBD 0, PSA 87.7, QED 0.47
Compound (SMILES): Cc1cc(C)cc(-n2nnnc2SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIKey: OEDATEZOPZOFFJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.98, ALogP 4.79, HBA 8, HBD 1, PSA 85.59, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCOCC3)no2)cc1
InChIKey: XUWOLBAUQDIQFZ-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 288.3, ALogP 1.82, HBA 5, HBD 0, PSA 64.8, QED 0.86
Compound (SMILES): CC(C)(C)CC(C)(C)NCC(O)COCCOc1ccc(Br)cc1.Cl
InChIKey: CBFYQEDSJNPADB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.37, ALogP 4.01, HBA 4, HBD 2, PSA 50.72, QED 0.58
Compound (SMILES): O=C(O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12
InChIKey: UXHTXBJIHXPIMJ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 283.26, ALogP 2.83, HBA 3, HBD 1, PSA 59.3, QED 0.79
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)NCC1CCCO1
InChIKey: VVKPUAPJGHWAIV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.35, ALogP 2.1, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): CCOC(=O)C1(CCSC)NC(c2ccco2)C2C(=O)N(C)C(=O)C21
InChIKey: QKGUBUDIMSHCKZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 366.44, ALogP 1.21, HBA 7, HBD 1, PSA 88.85, QED 0.6
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1c(C)cc(COC)c(C#N)c1=O
InChIKey: OQIFJUPIQCRZEV-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 355.39, ALogP 2.21, HBA 6, HBD 1, PSA 93.35, QED 0.82
Compound (SMILES): Cc1onc(-c2ccccc2)c1NC(=O)N(CCC#N)Cc1ccccc1
InChIKey: DTZQSKZRJCIWDI-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 360.42, ALogP 4.6, HBA 4, HBD 1, PSA 82.16, QED 0.7
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)sc2c(OCC(O)CN(CC)CC)c(Br)ccc12
InChIKey: NCLPRVKNBJKYKM-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 487.42, ALogP 3.88, HBA 7, HBD 2, PSA 88.1, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1
InChIKey: JPWJXSIDSZJDAS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.62, ALogP 3.82, HBA 5, HBD 0, PSA 53.09, QED 0.57
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)CN(CCN1CCNCC1)CN2
InChIKey: PERKQRIVWKEKQF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 308.39, ALogP -1.83, HBA 8, HBD 2, PSA 74.54, QED 0.68
Compound (SMILES): COc1ccc(C(=O)NC(C(=O)N2CCc3ccccc32)C(C)C)cc1
InChIKey: BQMGFVKBTNXHHL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 352.43, ALogP 3.04, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): O=C(CSc1nnc(CNc2ccc(F)cc2)o1)N1CCCc2ccccc21
InChIKey: MMZJXOOSGIDSPO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 398.46, ALogP 3.89, HBA 6, HBD 1, PSA 71.26, QED 0.64
Compound (SMILES): CSc1nc2nccc(-c3ccc(Cl)cc3)n2n1
InChIKey: UABMOJUUTVSGTB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.75, ALogP 3.17, HBA 5, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(Br)cc1Br
InChIKey: DMCKUGBJTXBBEM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 369.06, ALogP 4.14, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: KAQVSHXFXLHYHB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.73, ALogP 3.52, HBA 3, HBD 0, PSA 63.45, QED 0.64
Compound (SMILES): CCOC(=O)C1(CC)NC(c2ccco2)C2C(=O)N(CC)C(=O)C21
InChIKey: WHQLYJSNDOIVHJ-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 334.37, ALogP 1.26, HBA 6, HBD 1, PSA 88.85, QED 0.64
Compound (SMILES): Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)co2)n1
InChIKey: PSNNXBDANAHFJU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 475.55, ALogP 2.81, HBA 9, HBD 0, PSA 119.67, QED 0.29