lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)/C=C/c1ccc(F)cc1)C2=O
InChIKey: DYWQXHHKCQKWGP-RMKNXTFCSA-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 310.28, ALogP 2.24, HBA 4, HBD 1, PSA 80.47, QED 0.52
Compound (SMILES): COc1cccc(-c2nnn(CC(C)=O)n2)c1
InChIKey: OHSOYXUHFLNEQR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 232.24, ALogP 0.94, HBA 6, HBD 0, PSA 69.9, QED 0.78
Compound (SMILES): CC(=O)c1ccc(NCC2COc3ccccc3O2)c([N+](=O)[O-])c1
InChIKey: UEMZQYPXPBQDQR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.32, ALogP 3.05, HBA 6, HBD 1, PSA 90.7, QED 0.52
Compound (SMILES): O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/Nc1ccc(N2CCOCC2)cc1
InChIKey: CWPOAFZREJLIBY-DTQAZKPQSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 426.47, ALogP 2.41, HBA 6, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): Cc1cc(NNC(=O)Nc2cccc(Cl)c2)nc2c1c(C)nn2C
InChIKey: SWTNQTGSOCFDMA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 344.81, ALogP 3.39, HBA 5, HBD 3, PSA 83.87, QED 0.64
Compound (SMILES): Cc1c(C)n(C(=O)CSc2nc3ccccc3[nH]2)c2ccccc12
InChIKey: CAPMCIXDPRWVQT-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 335.43, ALogP 4.57, HBA 4, HBD 1, PSA 50.68, QED 0.56
Compound (SMILES): CN(C)c1ccc(-c2nnc(-c3ccc(S(=O)(=O)C(F)F)cc3)o2)cc1
InChIKey: XUANVYYMCJKPOT-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 55734 nM (pChEMBL 4.25)
Descriptors: MW 379.39, ALogP 3.47, HBA 6, HBD 0, PSA 76.3, QED 0.68
Compound (SMILES): COc1cc(C2CC(=O)N3CN(c4ccccc4C)CSC3=C2C#N)cc(OC)c1OC
InChIKey: QRJQQHQRZMZOBT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 451.55, ALogP 4.24, HBA 7, HBD 0, PSA 75.03, QED 0.67
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: POQABTUVSDCLKV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 404.81, ALogP 2.02, HBA 6, HBD 2, PSA 102.96, QED 0.71
Compound (SMILES): CSc1ccccc1C(=O)Nc1ccc(C)c(C)c1
InChIKey: TVPBRXOVHXSBJY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.38, ALogP 4.28, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)cc1
InChIKey: APQADEXZDAKXDK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.42, ALogP 4.95, HBA 6, HBD 2, PSA 110.51, QED 0.33
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C#N)c1C
InChIKey: XTDMSJJFEQHMRK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 442.52, ALogP 3.81, HBA 9, HBD 1, PSA 118.11, QED 0.41
Compound (SMILES): O=C(CNc1ccccc1)NN=C1CCCC1
InChIKey: AJODUIJBQGUDDU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 231.3, ALogP 2.14, HBA 3, HBD 2, PSA 53.49, QED 0.78
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Cl)s1
InChIKey: JMDWRSXOOKZTAC-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 321.81, ALogP 4.17, HBA 5, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NCc2ccc(Cl)cc2)c1
InChIKey: VFAPKOPKAUCZMX-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 344.79, ALogP 5.26, HBA 1, HBD 2, PSA 24.39, QED 0.44
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCCCN4CCOCC4)ccc1c23
InChIKey: MOSVYFYSQBDGJR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.5, ALogP 1.82, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): COc1cc(Cl)cc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)c1O
InChIKey: PGFVKLLDHYAFTG-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: PubChem BioAssay. Counterscreen for inhibitors of phospholipase C isozymes (PLC-B3): Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of phospholipase C isozymes (PLC-gamma1).   (Class of assay: confirmatory) 
Measurement: IC50 = 54009 nM (pChEMBL 4.269999980926514)
Descriptors: MW 490.9, ALogP 5.59, HBA 4, HBD 5, PSA 135.64, QED 0.21
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Cn2cnc3cc(C)c(C)cc32)cc1
InChIKey: LDUSQOLOWBFELC-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 351.41, ALogP 3.47, HBA 5, HBD 1, PSA 73.22, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc2ccc(C)cc2c1Sc1ccc(F)cc1
InChIKey: OKCALYJIAWRGLL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 341.41, ALogP 5.01, HBA 4, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): CCOC(=O)c1cnc2c(C#N)c(C)nn2c1-c1ccccc1
InChIKey: QBDHIVUMTDZBFJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.33, ALogP 2.75, HBA 6, HBD 0, PSA 80.28, QED 0.7
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1
InChIKey: BUBWVTYXAGGIRL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 440.5, ALogP 2.47, HBA 7, HBD 0, PSA 88.39, QED 0.5
Compound (SMILES): O=P(O)(CP(=O)(c1ccccc1)c1ccccc1)c1ccccc1O
InChIKey: ZZCWFBRBUVYPST-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.3, ALogP 3.26, HBA 3, HBD 2, PSA 74.6, QED 0.67
Compound (SMILES): COc1ccc(Nc2ncnc3ccccc23)cc1.Cl
InChIKey: HALLSOBSLBUNIM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 251.29, ALogP 3.38, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccco1
InChIKey: UHINWAUZILGLLU-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 = 158489.3 nM (pChEMBL 3.799999952316284)
Descriptors: MW 290.75, ALogP 3.79, HBA 3, HBD 1, PSA 45.48, QED 0.94
Compound (SMILES): CN1CCN(C(c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1
InChIKey: ZYJAQXOCWRKZDU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 368.87, ALogP 3.33, HBA 5, HBD 1, PSA 52.49, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3nc(N4CCC(C)CC4)sc3c2)CC1
InChIKey: GAXAQCUOYOCDGP-UHFFFAOYSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.55, ALogP 3.45, HBA 6, HBD 0, PSA 65.98, QED 0.77
Compound (SMILES): N#Cc1ccc(C23CC4(C2)[C@H](CN(P(=O)(c2ccccc2)c2ccccc2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1
InChIKey: YKIKXPLPCGCMKF-LHYDECEBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 612.11, ALogP 8.02, HBA 3, HBD 0, PSA 56.99, QED 0.14
Compound (SMILES): CCCc1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1CCC2
InChIKey: ROVCYKXDPUSVNC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.58, ALogP 4.68, HBA 7, HBD 1, PSA 80.91, QED 0.33
Compound (SMILES): N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2cccnc2)c1=O
InChIKey: NFMYQEMGKKFYKH-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.32, ALogP 1.32, HBA 7, HBD 0, PSA 93.05, QED 0.52
Compound (SMILES): Cn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: XPTOGBPCVMOWCP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 477.57, ALogP 1.5, HBA 9, HBD 1, PSA 119.56, QED 0.48
Compound (SMILES): Cc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: BZFLBBSIFUXTDF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 488.62, ALogP 3.73, HBA 9, HBD 0, PSA 68.54, QED 0.39
Compound (SMILES): C=CCn1c(N)c(C(=O)OC(C)(C)C)c2nc3ccccc3nc21
InChIKey: TVEBYNNKONSBSC-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 324.38, ALogP 3.31, HBA 6, HBD 1, PSA 83.03, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(c3ccccc3)CC2)cc1C
InChIKey: NPUBFXAOOHMWCB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 466.61, ALogP 3.24, HBA 6, HBD 1, PSA 74.77, QED 0.55
Compound (SMILES): CCCCOCC(O)CCc1nnc(S)n1-c1ccccc1
InChIKey: HFEIMJUJOICMSW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 321.45, ALogP 2.67, HBA 6, HBD 2, PSA 60.17, QED 0.55
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN2CCN(c3cccc(C)c3)C(C)C2)c1.Cl
InChIKey: WRNVJHAOGSMMMV-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 411.55, ALogP 3.94, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): COC(=O)COc1cc(OCC(=O)OC)c2c(C)c(Cl)c(=O)oc2c1
InChIKey: WFMOANIJDFNQQC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.74, ALogP 1.86, HBA 8, HBD 0, PSA 101.27, QED 0.56
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)S(=O)(=O)c1ccccc1
InChIKey: BNVARJNOGSWBHN-MDWZMJQESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.32, ALogP 2.44, HBA 5, HBD 2, PSA 98.39, QED 0.67
Compound (SMILES): O=C(O)C(=O)/C(=C\c1ccc(Cl)cc1)c1ccc2ccccc2n1
InChIKey: KBKAOLPWNGAQBG-PTNGSMBKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.76, ALogP 4.08, HBA 3, HBD 1, PSA 67.26, QED 0.58
Compound (SMILES): Cc1cc(O)c2c(-c3ccccc3)cc(=O)oc2c1
InChIKey: HBTOFWXJINDTMG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): C/C(=C1/SC(=S)N(CCC(=O)O)C1=O)c1ccc(O)cc1
InChIKey: UGGDEUINYPHAPB-WQLSENKSSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4136 nM (pChEMBL 5.380000114440918)
Descriptors: MW 323.4, ALogP 2.46, HBA 5, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): Cn1c(=O)c2cn(-c3ccc4c(c3)OCCO4)cc2n(C)c1=O
InChIKey: ZRZBLUDIIPVOCK-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 313.31, ALogP 0.8, HBA 7, HBD 0, PSA 67.39, QED 0.67
Compound (SMILES): CC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: UUJFJAGJMQQHJA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 469.58, ALogP 2.73, HBA 6, HBD 2, PSA 96.97, QED 0.6
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CC(C)CC(C)C4)ccc32)c1
InChIKey: DOVXYABNWMWNIL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 471.58, ALogP 3.52, HBA 6, HBD 1, PSA 101.62, QED 0.61
Compound (SMILES): Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: AYWOBRMNACLWLN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.39, ALogP 4.25, HBA 4, HBD 1, PSA 76.37, QED 0.55
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(OCC(=O)OCC)cc2)NC1=S
InChIKey: FEQLCHHILJGYDR-UVTDQMKNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.42, ALogP 2.1, HBA 5, HBD 1, PSA 67.87, QED 0.46
Compound (SMILES): CCn1c(SCc2ccc(C)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F
InChIKey: AOSMUGPYCRQJDB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.5, ALogP 5.77, HBA 6, HBD 0, PSA 48.53, QED 0.36
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)cc1
InChIKey: FIEVRSMUVJTDRX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.43, ALogP 1.89, HBA 6, HBD 1, PSA 102.01, QED 0.72
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1
InChIKey: WIYMEZOAEKRJOL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 474.59, ALogP 5.05, HBA 4, HBD 2, PSA 95.16, QED 0.42
Compound (SMILES): O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)NC(c1ccccc1)c1ccccc1
InChIKey: SGBGAVVZRGNMFF-OQKWZONESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 459.59, ALogP 5.8, HBA 5, HBD 1, PSA 55.4, QED 0.27
Compound (SMILES): O=C(c1cc(C(=O)c2ccco2)cc(C(=O)c2ccco2)c1)c1ccco1
InChIKey: UFUGAPUUZBWVEG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.32, ALogP 4.16, HBA 6, HBD 0, PSA 90.63, QED 0.48
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)N1CCCC1
InChIKey: DHUJCFGQPBNYPE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 259.14, ALogP 3.62, HBA 1, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C(NC1CCCCCCC1)c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1
InChIKey: UCENACHZUAPBBP-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  2008.5 nM (pChEMBL 5.697000026702881)
Descriptors: MW 425.53, ALogP 2.57, HBA 6, HBD 2, PSA 87.74, QED 0.69
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(NC(=O)/C=C\C(=O)O)cc2)CC1
InChIKey: SBZCRTNWUMXPLR-KHPPLWFESA-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 365.43, ALogP 2.9, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): COc1ccc(-c2nncnn2)cc1
InChIKey: AFBJTTXQSHVNCK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 188.19, ALogP 0.94, HBA 5, HBD 0, PSA 60.79, QED 0.7
Compound (SMILES): COc1ccccc1OCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1
InChIKey: FLWVXQIGDIOZPG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 370.41, ALogP 2.19, HBA 5, HBD 1, PSA 77.1, QED 0.84
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1C(c1ccccc1)c1c(C(=O)O)[nH]c2ccccc12
InChIKey: KTIFDJICFDDONZ-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  36500 nM (pChEMBL 4.438000202178955)
Descriptors: MW 410.43, ALogP 5.23, HBA 2, HBD 4, PSA 106.18, QED 0.32
Compound (SMILES): Cc1cc(SCC(=O)NC(=O)NCc2ccco2)nc2ccccc12
InChIKey: GPUHKBPISFCFOV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.42, ALogP 3.25, HBA 5, HBD 2, PSA 84.23, QED 0.69
Compound (SMILES): CCCCn1c(S)nnc1-c1ccc([N+](=O)[O-])cc1
InChIKey: XTDXECUCAARQGR-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 278.34, ALogP 2.94, HBA 6, HBD 1, PSA 73.85, QED 0.52
Compound (SMILES): Cc1nn2c3c(cnc2c1-c1ccccc1)C(=O)CC(c1ccco1)C3
InChIKey: HEYHTKDNMRRVIW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.39, ALogP 4.21, HBA 5, HBD 0, PSA 60.4, QED 0.55
Compound (SMILES): COc1cccc(-c2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)c1
InChIKey: FDQMWWWTILFTKR-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 338.39, ALogP 3.82, HBA 5, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): Cc1sc2nc(C3CC3)nc(SCC(=O)N3CC(=O)Nc4ccccc43)c2c1C
InChIKey: JMLULRKCHYGMLV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.55, ALogP 4.26, HBA 6, HBD 1, PSA 75.19, QED 0.5
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1cccc(Cl)c1C
InChIKey: ZRCTWNUFYGPSRA-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 309.78, ALogP 2.56, HBA 5, HBD 1, PSA 83.41, QED 0.67
Compound (SMILES): Cc1c(C(=O)NCCC2=CCCCC2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: XWIRBEBSCFSEID-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 488.61, ALogP 3.89, HBA 6, HBD 1, PSA 98.08, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2sc(=S)n(-c3cc(C)ccc3F)c2N)cc1
InChIKey: JDIQSBZPMYGVSY-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 373.48, ALogP 4.86, HBA 5, HBD 2, PSA 60.05, QED 0.64
Compound (SMILES): Fc1ccc2[nH]c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc3c2c1
InChIKey: HBVIUQRSDMYKQV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 405.43, ALogP 3.3, HBA 6, HBD 1, PSA 66.51, QED 0.56
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4cccc5cccc(c45)C3=O)cc21
InChIKey: YTWOPTMZSPJZRV-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 426.47, ALogP 4.65, HBA 5, HBD 1, PSA 75.71, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIKey: IXDPNCWLSMFJMU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 422.54, ALogP 4.74, HBA 7, HBD 1, PSA 69.04, QED 0.44
Compound (SMILES): Cn1c(SCc2cccc3ccccc23)nnc1-c1ccco1
InChIKey: CEKDQGJKJXMXCT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.41, ALogP 4.52, HBA 5, HBD 0, PSA 43.85, QED 0.52
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: JILAJNMSXGFQFI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.43, ALogP 5.03, HBA 5, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nccs1
InChIKey: NRYSBSVYLQPLRQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.37, ALogP 3.49, HBA 8, HBD 2, PSA 101.8, QED 0.53
Compound (SMILES): Cc1nc(SCc2ccccc2)nc2c1CCC2
InChIKey: CJHXONWKMUNSNA-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 256.37, ALogP 3.57, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C1=C(CC2)C(c2ccc(C)cc2)NC(S)=N1
InChIKey: JDSMDRJDIMAIHD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.46, ALogP 4.29, HBA 3, HBD 2, PSA 33.62, QED 0.8
Compound (SMILES): O=C(/C=C/c1cccs1)NC(=S)Nc1ccc(C(=O)O)cc1
InChIKey: UIUJCZSPMQHJQE-BQYQJAHWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 28760 nM (pChEMBL 4.539999961853027)
Descriptors: MW 332.41, ALogP 2.97, HBA 4, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc4nc(N5CCCCC5)sc4c3)CC2)cc1
InChIKey: UCYYADVAVMODDT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 436.58, ALogP 4.26, HBA 6, HBD 0, PSA 48.91, QED 0.61
Compound (SMILES): COC(=O)Cn1nc(-c2ccccc2)c2ccccc21
InChIKey: RBYOCUDWQCQSAM-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2281 nM (pChEMBL 5.639999866485596)
Descriptors: MW 266.3, ALogP 2.88, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)C(C)Sc1ccc(C)cc1
InChIKey: UAALWKYRLFHZAB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.47, ALogP 3.92, HBA 6, HBD 1, PSA 73.86, QED 0.57
Compound (SMILES): Cc1cc(C)nc(Nc2nc3ccccc3s2)n1
InChIKey: PLHCEZLRRVUOQJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.33, ALogP 3.45, HBA 5, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): c1cc(C(c2nnnn2C2CCCC2)N2CCOCC2)ccn1
InChIKey: JEKVVIFIZUGAPB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.39, ALogP 1.6, HBA 7, HBD 0, PSA 68.96, QED 0.85
Compound (SMILES): Nc1ccccc1SCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: FYDAFIHEDUGSBJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.46, ALogP 4.12, HBA 5, HBD 2, PSA 68.01, QED 0.54
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(F)cc2)CC(=O)N1CCc1ccccc1
InChIKey: WOMKYCWYLWPRQW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.41, ALogP 1.43, HBA 4, HBD 0, PSA 74.76, QED 0.74
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Oc3ccccc3)cc([N+](=O)[O-])c2)n1
InChIKey: HVDDFEFAGZPZGS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.32, ALogP 3.28, HBA 8, HBD 1, PSA 142.43, QED 0.51
Compound (SMILES): COC(=O)Cn1ncc2c(C)n(Cc3ccccc3)c(C)c2c1=O
InChIKey: MMYMSEHKGUKDHG-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 325.37, ALogP 2.04, HBA 6, HBD 0, PSA 66.12, QED 0.69
Compound (SMILES): COc1ccc(-c2nnc(SC(C)C(=O)Nc3cccc(Cl)c3)o2)cc1
InChIKey: PAUJEZSIWRBTCE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.86, ALogP 4.52, HBA 6, HBD 1, PSA 77.25, QED 0.62
Compound (SMILES): Cc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIKey: OWZBFZYXKUYKHU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 468.58, ALogP 2.9, HBA 7, HBD 1, PSA 93.65, QED 0.59
Compound (SMILES): Cc1nc(SCC(=O)CC(=O)OC(C)C)c(C#N)c(C)c1C
InChIKey: QHLQHSHKENPABH-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 320.41, ALogP 2.88, HBA 6, HBD 0, PSA 80.05, QED 0.46
Compound (SMILES): O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NC3CCCCC3)C(=O)N12)NCc1ccco1
InChIKey: PJDFICYTYKCMAB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 493.59, ALogP 3.13, HBA 7, HBD 2, PSA 116.37, QED 0.61
Compound (SMILES): Cc1cccc(/C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)c1
InChIKey: WGIAMJYITRWTAE-RCCKNPSSSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.47, ALogP 4.84, HBA 3, HBD 1, PSA 62.82, QED 0.56
Compound (SMILES): O=C1c2ccccc2C(=O)C1Cc1cccc2ccccc12
InChIKey: HFISYPBYRIFGBQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.33, ALogP 4.08, HBA 2, HBD 0, PSA 34.14, QED 0.67