lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccccc1-c1nnc(COc2ccc(Cl)cc2Cl)o1
InChIKey: GZWCZSTVVPDXEP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.16, ALogP 4.33, HBA 5, HBD 1, PSA 68.38, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1ccc(COc2c(F)c(F)cc(F)c2F)o1
InChIKey: JPNXGVPMTIHIOE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.26, ALogP 4.95, HBA 3, HBD 1, PSA 51.47, QED 0.49
Compound (SMILES): CSC1=NCCN1C(=O)c1ccc2c(c1)OCO2
InChIKey: IBIKECJZBCVKGG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.31, ALogP 1.59, HBA 5, HBD 0, PSA 51.13, QED 0.77
Compound (SMILES): CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nnc(-c2ccccc2)s1
InChIKey: YXUKEQQDQSWJDK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.57, ALogP 4.14, HBA 8, HBD 1, PSA 85.59, QED 0.42
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)Nc1ccc(F)cc1F
InChIKey: LGGVJHCTAUPYSX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.34, ALogP 4.13, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)C1Cc1ccc(Cl)cc1
InChIKey: DFNXWGZKUZGYRW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.25, ALogP 3.76, HBA 5, HBD 2, PSA 91.4, QED 0.62
Compound (SMILES): COC(=O)C1C(c2ccc(OC)cc2)C(C(=O)OC)S(=O)(=O)C(CCN2CCCCC2)S1(=O)=O
InChIKey: NMEUCZAWXXXHMQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 517.62, ALogP 0.91, HBA 10, HBD 0, PSA 133.35, QED 0.48
Compound (SMILES): CCOc1ccc(N2CSC3=C(C#N)C(c4ccco4)CC(=O)N3C2)cc1
InChIKey: NPPGCKAKGQTIMX-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 381.46, ALogP 3.9, HBA 6, HBD 0, PSA 69.71, QED 0.8
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1cc2ccccn2n1
InChIKey: BEAMRMDSEVJUTI-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 299.76, ALogP 2.96, HBA 3, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): COC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1
InChIKey: DOPPUDKQAQOHLY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.39, ALogP 2.62, HBA 7, HBD 1, PSA 82.55, QED 0.56
Compound (SMILES): O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)NCc1ccc2c(c1)OCO2
InChIKey: FQOYWVFQMRDULC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.57, ALogP 4.06, HBA 8, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): CC(=O)NC(=O)NC(C)Cc1ccccc1
InChIKey: USQGOFZXYLOQKI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 220.27, ALogP 1.46, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): CCCN=C1C(=O)C2=C(C(O)=C1C)N1CC3NC3[C@@]1(OC)C2COC(N)=O
InChIKey: ZXNXZTQDXAZLPO-UZCGSTIGSA-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 376.41, ALogP 0.23, HBA 8, HBD 3, PSA 136.39, QED 0.46
Compound (SMILES): O=C(CSc1ncnc2scc(-c3ccccc3)c12)NCc1ccc2c(c1)OCO2
InChIKey: KSDNIBSHZFGIDO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.53, ALogP 4.5, HBA 7, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): COC(=O)c1cc(COC(=O)c2nc3nc(C)cc(C)n3n2)oc1C
InChIKey: PWSDSWKCRMBBJL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.33, ALogP 1.79, HBA 9, HBD 0, PSA 108.82, QED 0.66
Compound (SMILES): CCN(CC)C(=O)C1CCC(C)(C(=O)O)C1(C)C
InChIKey: FRNYPAJLMPCHQD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 255.36, ALogP 2.38, HBA 2, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1
InChIKey: YTEVXBXIIDIIPA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.38, ALogP 3.81, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)N3CCOCC3)cc2)cc1C
InChIKey: LTZBWRICPWOFSY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.41, ALogP 3.35, HBA 3, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): O=C(c1ccccc1)c1cc2ccccc2o1
InChIKey: DZRJNLPOTUVETG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 222.24, ALogP 3.66, HBA 2, HBD 0, PSA 30.21, QED 0.62
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)cc1)c1cc2ccccc2o1
InChIKey: YCICUVSAPNUXBH-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 306.37, ALogP 4.29, HBA 3, HBD 1, PSA 45.48, QED 0.79
Compound (SMILES): Cc1nc2ccccc2n1-c1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIKey: BMDVTUWUNUBQKA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 344.3, ALogP 4.4, HBA 5, HBD 0, PSA 56.74, QED 0.54
Compound (SMILES): CN1C(=O)/C(=C\N2CCc3ccccc32)C(=O)NC1=S
InChIKey: LNLLWFFXFPKOOV-NTMALXAHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.34, ALogP 0.81, HBA 4, HBD 1, PSA 52.65, QED 0.47
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1
InChIKey: XHEPTZZZFBOOGH-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 336.39, ALogP 2.88, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCCN(S(C)(=O)=O)C2)CC1
InChIKey: TWYSEPIVMPMWHC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.44, ALogP -0.04, HBA 5, HBD 0, PSA 87.23, QED 0.71
Compound (SMILES): CC(NC(=O)NC1CCCCC1)C(c1cccs1)N1CCN(c2ccccc2)CC1
InChIKey: NMEGQXPTZNDYOB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 426.63, ALogP 4.63, HBA 4, HBD 2, PSA 47.61, QED 0.71
Compound (SMILES): CCN1C(=O)C(=NNc2cccc(S(=O)(=O)N(CC)CC)c2)C(=O)N(CC)C1=S
InChIKey: OLSGCZAIHVHMJV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 1.48, HBA 7, HBD 1, PSA 102.39, QED 0.49
Compound (SMILES): COc1ccc(N2CCN(CC(O)COc3ccccc3[N+](=O)[O-])CC2)cc1.Cl
InChIKey: BQPBMWDDDJIIEP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 = 12345 nM (pChEMBL 4.909999847412109)
Descriptors: MW 387.44, ALogP 2.17, HBA 7, HBD 1, PSA 88.31, QED 0.55
Compound (SMILES): Cc1cccc(-n2cc(CN3CCCN(C=O)CC3)c(-c3cccc(F)c3)n2)c1
InChIKey: KZXGJMWXXBWIAH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 3.65, HBA 4, HBD 0, PSA 41.37, QED 0.62
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)cc1
InChIKey: XWHWBTQJSCDVMA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 372.38, ALogP 4.96, HBA 6, HBD 1, PSA 90.18, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CC(C)CC(C)C3)c3ccccc3n2)o1
InChIKey: ZNYBBKBNQBRYLY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.45, ALogP 4.92, HBA 3, HBD 0, PSA 46.34, QED 0.66
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC1CC2CCC1C2
InChIKey: IUTLHHLKABEKQO-FNORWQNLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.33, ALogP 2.91, HBA 3, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIKey: AZSPGBSZEXCRDJ-INCRNZDESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.36, ALogP 4.17, HBA 5, HBD 0, PSA 88.95, QED 0.47
Compound (SMILES): COc1ccc(/C=C/c2ccccc2)cc1[C@H]1[C@@H]2C=CCC[C@@]2(C)C(=O)N1Cc1ccccc1
InChIKey: AKPXMNGPDDQCPF-JGXSTHQHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.59, ALogP 6.92, HBA 2, HBD 0, PSA 29.54, QED 0.3
Compound (SMILES): Cc1ccccc1/C=C1\OC(=O)c2ccccc21
InChIKey: TUFDVWFQGACALX-GDNBJRDFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 236.27, ALogP 3.66, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): Cc1cc(Nc2cccc(C)c2C)n2ncnc2n1
InChIKey: CMMKDKDKSJJJSN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV2 PLpro (71 to 314 residues) expressed in Escherichia coli BL21(DE3) by SOFAST-HMQC titration assay
Measurement: Kd = 350000 nM (pChEMBL 3.4600000381469727)
Descriptors: MW 253.31, ALogP 2.79, HBA 5, HBD 1, PSA 55.11, QED 0.76
Compound (SMILES): COc1cccc(-c2nnc(-c3ccccc3[N+](=O)[O-])o2)c1
InChIKey: WOAJNSQSBDMZEM-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.27, ALogP 3.32, HBA 6, HBD 0, PSA 91.29, QED 0.54
Compound (SMILES): COc1ccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)cc1
InChIKey: JYSDSIDQWLNPDR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.51, ALogP 3.63, HBA 7, HBD 0, PSA 61.12, QED 0.64
Compound (SMILES): CCOc1ncccc1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIKey: CBVFPRUULJLOTQ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.86, ALogP 3.4, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): c1cc(Nc2cccc3nccnc23)c2nccnc2c1
InChIKey: MKQHDMUULHTBSD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.3, ALogP 3.32, HBA 5, HBD 1, PSA 63.59, QED 0.61
Compound (SMILES): CCC(=O)Nc1cccc(-n2nnnc2SCC(=O)c2ccc(C)c(C)c2)c1
InChIKey: HARPHMZKAHBTIS-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 395.49, ALogP 3.6, HBA 7, HBD 1, PSA 89.77, QED 0.49
Compound (SMILES): C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIKey: UQXVOEGUDODMGS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 498.61, ALogP 2.43, HBA 11, HBD 1, PSA 127.03, QED 0.26
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(Cl)cc1Cl
InChIKey: BYVWRUPWZYBGOZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.2, ALogP 2.91, HBA 5, HBD 1, PSA 83.41, QED 0.67
Compound (SMILES): O=C(COC(=O)c1c(F)cccc1F)Nc1ccc2[nH]c(O)nc2c1
InChIKey: DFAVZJUEYDUALH-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 347.28, ALogP 2.34, HBA 5, HBD 3, PSA 104.31, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)c(C)c1
InChIKey: INZOSWYWSFMVLC-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 292.38, ALogP 3.76, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): COc1ccccc1OCCN1CSC(=S)N(C)C1
InChIKey: OEXXRKSNZNGLHY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.43, ALogP 2.25, HBA 5, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): C=CCN(CC=C)CCCOc1ccc(C)cc1OC.O=C(O)C(=O)O
InChIKey: FZFMNZKFVIPVLA-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 275.39, ALogP 3.45, HBA 3, HBD 0, PSA 21.7, QED 0.48
Compound (SMILES): COc1ccc(OC)c(/C=C2/Sc3ccccc3C2=O)c1
InChIKey: KMVGJYZITLCUSP-MHWRWJLKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.36, ALogP 4.03, HBA 4, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): COc1ccccc1/C=C1\SC(=O)N(CCC(=O)N2CCCCC2CCO)C1=O
InChIKey: KYBLGZBTAKZVBJ-JXAWBTAJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.52, ALogP 2.89, HBA 6, HBD 1, PSA 87.15, QED 0.69
Compound (SMILES): Cc1ccc2nc(C)c(CN(C)C3CCN(C)CC3)c(O)c2c1
InChIKey: CUFBDKMQJLTYDI-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 313.45, ALogP 3.08, HBA 4, HBD 1, PSA 39.6, QED 0.95
Compound (SMILES): Cc1ccc(-n2c3c(cc(C(=O)NCCCN4CCOCC4)c2=O)C(=O)CC(C)(C)C3)cc1
InChIKey: BIHFUOLREKBUEB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.57, ALogP 2.75, HBA 6, HBD 1, PSA 80.64, QED 0.68
Compound (SMILES): COc1ccc(OC)c2sc(NC(=O)CCSc3ccccc3)nc12
InChIKey: HYDDZWIOIGHNIV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.49, ALogP 4.43, HBA 6, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC(C)C)cc1
InChIKey: PBWXEARLSDEMHR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 393.47, ALogP 0.85, HBA 6, HBD 2, PSA 96.97, QED 0.57
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)cc1
InChIKey: ULCSNUROIAXSPI-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 356.84, ALogP 3.17, HBA 6, HBD 1, PSA 71.75, QED 0.77
Compound (SMILES): O=S(=O)(c1ccccc1)N(Cc1ccc(Cl)cc1)c1ccncc1
InChIKey: VZJHWKMEIBCVOD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.85, ALogP 4.13, HBA 3, HBD 0, PSA 50.27, QED 0.69
Compound (SMILES): COc1ccccc1CNc1nc2nc(C)c(C)c(O)n2n1
InChIKey: JVTNXTPMAYXOIA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 299.33, ALogP 2.07, HBA 7, HBD 2, PSA 84.57, QED 0.77
Compound (SMILES): CCOc1c(Cl)cc(CNCc2ccncc2)cc1OC.Cl
InChIKey: JCLDOBGFWWINRX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.79, ALogP 3.43, HBA 4, HBD 1, PSA 43.38, QED 0.85
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(C(=O)Nc4cccnc4)cc3C2=O)c(C)c1
InChIKey: XKUXTJXQGBQVHB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 371.4, ALogP 3.75, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): CCc1ccc(-c2cn(C3CCCCC3)c(S)n2)cc1
InChIKey: KRFFJZRJIICYEP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.44, ALogP 4.91, HBA 3, HBD 1, PSA 17.82, QED 0.79
Compound (SMILES): Cc1cc(C)nc(Nc2n[nH]c(-c3ccccc3Br)n2)n1
InChIKey: WCQDZPAUTWNXRU-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 345.2, ALogP 3.38, HBA 5, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): Cn1cc(C(=O)N2CCC3(CC2)OCCO3)c2c3ccccc3n(C)c2c1=O
InChIKey: WNOGKGIPTLYHBB-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 381.43, ALogP 2.01, HBA 6, HBD 0, PSA 65.7, QED 0.65
Compound (SMILES): Cc1n[nH]c(-c2ccc(OCc3cnn(-c4ccccc4)c3)c(C)c2O)c1Oc1ccccc1
InChIKey: OLDOPIUASGGWJD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.51, ALogP 5.96, HBA 6, HBD 2, PSA 85.19, QED 0.32
Compound (SMILES): CCn1nc(C)c(CN2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)c1C
InChIKey: GMARWEYPXYMVMS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 383.54, ALogP 4.4, HBA 5, HBD 0, PSA 47.36, QED 0.66
Compound (SMILES): CC(C)COc1ccc(-c2cc(C(=O)NN)[nH]n2)cc1
InChIKey: CVQOAPHKFXRXIH-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 274.32, ALogP 1.72, HBA 4, HBD 3, PSA 93.03, QED 0.44
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1OC
InChIKey: PFINZLDAEJAZAZ-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 336.35, ALogP 3.24, HBA 7, HBD 1, PSA 93.2, QED 0.74
Compound (SMILES): Cc1nn(CCC(=O)NN=C(S)Nc2ccc(F)cc2)c(C)c1Br
InChIKey: HKRIRQZBPUMRDO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 414.3, ALogP 3.22, HBA 4, HBD 3, PSA 71.31, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc(C(C)Oc3ccc(-c4ccccc4)c(F)c3)n2)cc1
InChIKey: JHUQYFDTVJOVGM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.51, ALogP 5.07, HBA 6, HBD 0, PSA 70.42, QED 0.39
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: HSKMWGCLXVVBST-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 = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 446.98, ALogP 3.84, HBA 7, HBD 1, PSA 77.1, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCn2nnc3ccccc3c2=O)C(C)C)cc1
InChIKey: ZXYMHQUTGZUOEX-SFHVURJKSA-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 430.49, ALogP 1.6, HBA 8, HBD 1, PSA 120.25, QED 0.57
Compound (SMILES): COc1cccc(OCC(=O)NNC(=O)CCc2ccccc2)c1
InChIKey: JDMPYCBXEXGJCE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.37, ALogP 1.85, HBA 4, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(O)cc2)sc(C(=O)N(C)C)c1C
InChIKey: GULOKEONKKIFCL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.47, ALogP 2.44, HBA 8, HBD 2, PSA 122.24, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: FSUKCLQTJMASRG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.43, ALogP 2.63, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): CN(C)c1cc[n+](/C(C([S-])=NCc2ccco2)=C(/O)c2ccc(Cl)cc2)cc1
InChIKey: PDNXZPAAYCFCPQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.93, ALogP 4.32, HBA 5, HBD 1, PSA 52.85, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\Cl)P(=O)(c2ccccc2)c2ccccc2)cc1
InChIKey: WKDUXYWAOZKZJW-LTGZKZEYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.83, ALogP 4.78, HBA 2, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): CCOc1nc(C)ccc1-c1noc(-c2ccccn2)n1
InChIKey: MIRTYCBHRCDTEA-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 282.3, ALogP 2.9, HBA 6, HBD 0, PSA 73.93, QED 0.73
Compound (SMILES): CN1CCN(C(=S)NC(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: RVHDOHUYDOETIA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 319.47, ALogP 2.25, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1
InChIKey: MDOUKSVIONBDFZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.58, ALogP 6.2, HBA 5, HBD 1, PSA 59.81, QED 0.25
Compound (SMILES): CCCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1
InChIKey: VLIGMCOUEHGUDA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.51, ALogP 4.09, HBA 6, HBD 2, PSA 83.98, QED 0.58
Compound (SMILES): Cc1nc(NC(=O)c2cncc(Br)c2)ccc1Br
InChIKey: HKKZRGJKOUMIID-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.03, ALogP 3.56, HBA 3, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): O=C(C1CCCN(c2nnc(-n3cccc3)s2)C1)N1CCC2(CC1)OCCO2
InChIKey: JLOGBSQDOAVCMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.51, ALogP 1.91, HBA 8, HBD 0, PSA 72.72, QED 0.78
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)NNC(=O)CCc1ccccc1
InChIKey: VKAXXZDHWXEUQH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.35, ALogP 2.39, HBA 5, HBD 3, PSA 122.6, QED 0.54
Compound (SMILES): O=C(c1ccccc1)c1cnc(Nc2ccc(Cl)c(Cl)c2)s1
InChIKey: NJFOBLXUYRGYLS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.24, ALogP 5.42, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): CCCCCCCNC(=O)c1ccc(N2CCC3(CC2)OCCO3)c([N+](=O)[O-])c1
InChIKey: DYPVSPFEZVHKNK-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 405.5, ALogP 3.64, HBA 6, HBD 1, PSA 93.94, QED 0.38
Compound (SMILES): CCc1cc2c(=O)n(-c3ccc(C)cc3)cnc2s1
InChIKey: PUISCQGRWDCBNR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 270.36, ALogP 3.32, HBA 4, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): COc1ccc(-c2c(C)nn3c(N4CCCCCC4)cc(C)nc23)cc1OC
InChIKey: LQIKIIQCRJZOJL-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 380.49, ALogP 4.41, HBA 6, HBD 0, PSA 51.89, QED 0.67
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: ACEQBHFVHBMCFK-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.19, ALogP 2.79, HBA 7, HBD 1, PSA 108.52, QED 0.63
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(C)=O)ccc1O
InChIKey: NEOJZLOWWQGSAD-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 276.29, ALogP 1.62, HBA 4, HBD 3, PSA 87.66, QED 0.78
Compound (SMILES): NC(=O)CC1(CC(=O)O)CCCCC1
InChIKey: QJGSJXLCJRXTRY-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 199.25, ALogP 1.29, HBA 2, HBD 2, PSA 80.39, QED 0.72
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc(F)cc2Br)c1
InChIKey: DJFQYISPLZSTEF-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 459.34, ALogP 3.64, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2cccc(C)c2)cc1
InChIKey: CDCXMGYOUSISGK-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 319.39, ALogP 2.26, HBA 4, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): CCc1c(C)nc2nnc(NC(=O)C(F)(F)F)n2c1O
InChIKey: FOFNUFVYHZWDSQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.22, ALogP 1.2, HBA 6, HBD 2, PSA 92.41, QED 0.87