lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ncn(CC(C)C)c(=N)c32)cc1
InChIKey: RFDXFKMFQJSIIQ-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 407.51, ALogP 4.19, HBA 6, HBD 1, PSA 77.2, QED 0.82
Compound (SMILES): OCC1(CC2CCCCO2)CCN(Cc2ccccc2-c2ccco2)CC1
InChIKey: HIKUYHZMMMLRKM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.51, ALogP 4.48, HBA 4, HBD 1, PSA 45.84, QED 0.82
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1
InChIKey: AKSLAHQXECQZQB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 350.4, ALogP 4.3, HBA 4, HBD 1, PSA 72.2, QED 0.6
Compound (SMILES): CCCCSC1=N/C(=C/c2ccsc2)C(=O)N1c1ccccc1
InChIKey: HZWFQMGQVMSGMQ-FOWTUZBSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.49, ALogP 5.03, HBA 4, HBD 0, PSA 32.67, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cc[nH]n1
InChIKey: XGZGGDFTPYYPMV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 221.65, ALogP 2.32, HBA 2, HBD 2, PSA 57.78, QED 0.82
Compound (SMILES): CCOc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1OC
InChIKey: QIHMTVARRNRROX-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 313.35, ALogP 3.36, HBA 5, HBD 0, PSA 53.6, QED 0.72
Compound (SMILES): COCCn1c(=S)[nH]c2sc3c(c2c1=O)CCC(C)C3
InChIKey: FAWZALVUHKXNQZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 310.44, ALogP 2.89, HBA 5, HBD 1, PSA 47.02, QED 0.89
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)NC(C)c2ccccc2)o1
InChIKey: AUBJVIKLEGJDSZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.4, ALogP 4.36, HBA 4, HBD 1, PSA 60.7, QED 0.69
Compound (SMILES): CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)c2cc(C)on2)C1
InChIKey: QFGMISPDQOZLPM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 386.45, ALogP 3.02, HBA 6, HBD 0, PSA 81.87, QED 0.71
Compound (SMILES): CCOC(=S)SCC(=O)N1CCc2cc(OC)ccc2C1C1C(=O)CCCC1=O
InChIKey: BNKSHYIUAQYXDK-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 435.57, ALogP 3.11, HBA 7, HBD 0, PSA 72.91, QED 0.52
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(CCCC(=O)N3CCN(C)CC3)C2=O)cc1
InChIKey: HYJADUFZRIQZED-SAPNQHFASA-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 419.57, ALogP 2.45, HBA 6, HBD 0, PSA 53.09, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3ccccc3oc1=O)CC2
InChIKey: AULCCKBZPUKRKE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 365.39, ALogP 3.01, HBA 5, HBD 0, PSA 68.98, QED 0.67
Compound (SMILES): O=C(NCc1ccco1)c1c2c(nc3ccccc13)CCC2
InChIKey: MWKFPUUBWYOUJG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.34, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): Cc1ccc(OCC(=O)Nn2cnc3ccccc32)cc1
InChIKey: ZQRMEBYBMWCVMX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.31, ALogP 2.49, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: YINZXAYTMAQIKL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.46, ALogP 2.63, HBA 6, HBD 0, PSA 79.16, QED 0.55
Compound (SMILES): CC(OCCN1CCCC1)(c1ccc(F)cc1)c1ccc(F)cc1.Cl
InChIKey: YXDHELOQWYVUFA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 331.41, ALogP 4.34, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1
InChIKey: XWAUCQGRYNYIOT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.55, ALogP 5.31, HBA 5, HBD 2, PSA 88.16, QED 0.4
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2ccc(C)cc2)c1N
InChIKey: OGFXATQWIQNCSW-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 294.4, ALogP 3.34, HBA 6, HBD 1, PSA 57.25, QED 0.7
Compound (SMILES): CC(C)Cn1c(O)cc(=O)nc1SCc1nnc(-c2cccs2)o1
InChIKey: FVIQJDGJZYMNTQ-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 364.45, ALogP 3.01, HBA 9, HBD 1, PSA 94.04, QED 0.53
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nc2cccnc2n1C1CCCCC1
InChIKey: TYQZUHHMOBBXRO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.48, ALogP 2.71, HBA 7, HBD 1, PSA 86.11, QED 0.59
Compound (SMILES): Oc1nc(CN2CC=C(c3ccccc3)CC2)nc2scc(-c3cccs3)c12
InChIKey: NNRSSACEKGSSAW-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 405.55, ALogP 5.41, HBA 6, HBD 1, PSA 49.25, QED 0.49
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1cc2c(=O)n3ccccc3nc2n1C
InChIKey: JULQJLWVTJZKEC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 2.78, HBA 5, HBD 0, PSA 59.61, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)N2CCCC(C)C2)cc1OC
InChIKey: LTUGSJZSFCZKFG-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 416.91, ALogP 4.48, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): C=CCC(=O)OCCCCCCOc1ccc(C(=O)O)cc1
InChIKey: SWKTZNOJDJKBQI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.36, ALogP 3.44, HBA 4, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): CCC(C)N(CCNC(=O)CC1Oc2ccccc2NC1=O)C1CCCCC1
InChIKey: PNQNBVRMEPAKSF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.52, ALogP 3.33, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): COc1ccc(C2CC(C)(c3ccc(OC)cc3OC)Nc3ccccc3N2)c(OC)c1
InChIKey: JWVZTZOXYYWLSE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.54, ALogP 5.61, HBA 6, HBD 2, PSA 60.98, QED 0.53
Compound (SMILES): O=C(CCn1cccc1)NCc1ccc2c(c1)OCO2
InChIKey: FVHLTBLINOUVHZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 272.3, ALogP 1.92, HBA 4, HBD 1, PSA 52.49, QED 0.9
Compound (SMILES): C=CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: YIZNDVUOJFWDDS-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 34343.58 nM (pChEMBL 4.460000038146973)
Descriptors: MW 263.28, ALogP 2.92, HBA 6, HBD 0, PSA 82.06, QED 0.36
Compound (SMILES): O=C(NCCNC1=NS(=O)(=O)c2ccccc21)c1ccc2nccnc2c1
InChIKey: QYKGLYSNRBWUFA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.42, ALogP 1.1, HBA 6, HBD 2, PSA 113.41, QED 0.65
Compound (SMILES): COc1ccc(-c2nnc3n2N=C(C)CS3)cc1OC
InChIKey: MFSYNJQNZQWEPK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.35, ALogP 2.29, HBA 7, HBD 0, PSA 61.53, QED 0.87
Compound (SMILES): CC(=O)NC(C(=O)NCC(N)=O)C(C)C
InChIKey: PUPNYRMEAUXMON-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 215.25, ALogP -1.25, HBA 3, HBD 3, PSA 101.29, QED 0.53
Compound (SMILES): Cc1cccc(S(=O)(=O)c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)c1
InChIKey: LEQDWXWPYOORPT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.48, ALogP 3.95, HBA 7, HBD 1, PSA 104.01, QED 0.47
Compound (SMILES): CCCCOc1ccc(-c2c(C#N)c(N)nc(SCC(N)=O)c2C#N)cc1
InChIKey: JWHUPMGSVKBJGC-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 381.46, ALogP 2.83, HBA 7, HBD 2, PSA 138.81, QED 0.53
Compound (SMILES): CCOc1ccc(-n2cc(C(=O)Nc3cccc(C)n3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: GHNYQTKCSMEBCZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.5, ALogP 4.36, HBA 7, HBD 1, PSA 91.68, QED 0.44
Compound (SMILES): O=C(CSc1nc(O)cc(O)n1)C1CC1
InChIKey: DZNZGIVDYHUEMK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 226.26, ALogP 0.96, HBA 6, HBD 2, PSA 83.31, QED 0.59
Compound (SMILES): Cl.O=C(c1ccco1)N1CCN(C(c2ccc(F)cc2)c2nnnn2Cc2cccs2)CC1
InChIKey: YJLTYJFGTFYTDI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.52, ALogP 3.06, HBA 8, HBD 0, PSA 80.29, QED 0.45
Compound (SMILES): O=C(COc1ccc2ccccc2c1)NNC(=O)Nc1ccccc1F
InChIKey: QKOQBRJFARCKSJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.35, ALogP 3.21, HBA 3, HBD 3, PSA 79.46, QED 0.63
Compound (SMILES): NC(=O)Cc1ccc(C(=O)c2ccc(Cl)cc2Cl)s1
InChIKey: GZCNCVVHSWNLIE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.19, ALogP 3.31, HBA 3, HBD 1, PSA 60.16, QED 0.88
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1C(N)=O
InChIKey: LGIAETWKSXMAPI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 386.41, ALogP 3.85, HBA 6, HBD 3, PSA 110.36, QED 0.48
Compound (SMILES): COCCN=C(S)Nc1ccc2nc(N3CCCC3)cc(C)c2c1
InChIKey: IYJYQPBHQGQUGM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.48, ALogP 3.49, HBA 4, HBD 2, PSA 49.75, QED 0.38
Compound (SMILES): O=C1OCC(CO)(CO)N=C1NNc1cc(Cl)ccc1Cl
InChIKey: BSDLSFJBRDRQIQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 334.16, ALogP 0.59, HBA 7, HBD 4, PSA 103.18, QED 0.47
Compound (SMILES): CCOc1ccc2ncc(S(=O)(=O)c3ccc(C)cc3)c(O)c2c1
InChIKey: YTWMUDQWDLIVQW-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 343.4, ALogP 3.48, HBA 5, HBD 1, PSA 76.49, QED 0.78
Compound (SMILES): O=C(Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O)NCCc1ccccc1
InChIKey: BAXLURLFBXNESF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.86, ALogP 2.59, HBA 6, HBD 1, PSA 81.81, QED 0.53
Compound (SMILES): COC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)oc1C
InChIKey: YAUFWSRDPNWWCH-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 332.27, ALogP 1.9, HBA 7, HBD 1, PSA 128.75, QED 0.51
Compound (SMILES): COc1ccc2nc(O)c(CNC3CCCCC3)cc2c1
InChIKey: UJKQAKZJBLUKSS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.38, ALogP 3.37, HBA 4, HBD 2, PSA 54.38, QED 0.9
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2cccs2)n1
InChIKey: ZRAMALXTOCFVHI-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 267.33, ALogP 1.98, HBA 6, HBD 1, PSA 71.95, QED 0.92
Compound (SMILES): COc1ccc(OC)c(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1
InChIKey: PBOVAJABGWDCAP-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 460.44, ALogP 4.53, HBA 8, HBD 1, PSA 115.24, QED 0.42
Compound (SMILES): Cc1ccsc1C(=O)C1CCCN(Cc2cccc(-n3cccn3)c2)C1
InChIKey: VKIASFLWSXDLFR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 365.5, ALogP 4.34, HBA 5, HBD 0, PSA 38.13, QED 0.63
Compound (SMILES): CC1CCCCC1NC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O
InChIKey: QACLMRDCNPWGNR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.56, ALogP 2.63, HBA 5, HBD 1, PSA 88.48, QED 0.81
Compound (SMILES): Cc1cc(=O)oc2c1c(C)nn2-c1cccc(Cl)c1
InChIKey: PCYZCHDRKUBVSH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.71, ALogP 3.25, HBA 4, HBD 0, PSA 48.03, QED 0.68
Compound (SMILES): COc1ccc(Br)c2c1C(=O)CC2
InChIKey: OJDMKCLDADYDRL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 241.08, ALogP 2.59, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): Cc1[nH]c2ccc(C(=O)NCc3ccccn3)cc2c1C
InChIKey: VDEHJDIHLFHUHA-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 279.34, ALogP 3.11, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COc1ccc(OC)c(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)c1
InChIKey: GGLLJJQPFADSDH-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 372.85, ALogP 3.87, HBA 4, HBD 0, PSA 42.01, QED 0.82
Compound (SMILES): COc1cccc(NC(=S)N2C3CCCC2CC(NC(=O)C2CC2)C3)c1
InChIKey: RAZPBCWQCMRRHQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.52, ALogP 3.3, HBA 3, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): Cc1n[nH]c2c1C(c1ccc(O)cc1)C1=C(O)CC(C)(C)CC1=N2
InChIKey: YPPCNTOUWOTDFV-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 323.4, ALogP 4.27, HBA 4, HBD 3, PSA 81.5, QED 0.73
Compound (SMILES): Cn1c(CBr)c(C(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n(C)c1=O
InChIKey: XFGQREYQRZZCRB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.17, ALogP 1.12, HBA 7, HBD 0, PSA 104.21, QED 0.34
Compound (SMILES): CC1(C)CC(C(CC(=O)O)c2ccccc2)CCO1
InChIKey: BJEUBLWZXDCPQM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.35, ALogP 3.45, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(O)CSc1nnc(-c2cc3ccccc3o2)n1-c1ccccc1
InChIKey: KGVCYJNNRPTGOH-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 351.39, ALogP 3.86, HBA 6, HBD 1, PSA 81.15, QED 0.55
Compound (SMILES): CC1CC(=O)c2cnc(N3CCOCC3)nc2C1
InChIKey: ZKABXXZMAQOZCR-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 247.3, ALogP 1.08, HBA 5, HBD 0, PSA 55.32, QED 0.74
Compound (SMILES): CC(Sc1ccsc1[N+](=O)[O-])C(=O)NCCc1ccc(Cl)cc1
InChIKey: ZWCSDSZZGDNQFC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.88, ALogP 4.15, HBA 5, HBD 1, PSA 72.24, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(Cc1cc2cc3c(cc2nc1O)OCCO3)CC1CCCO1
InChIKey: WOQBEMQFEMPSLJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 490.97, ALogP 3.73, HBA 7, HBD 1, PSA 98.19, QED 0.56
Compound (SMILES): N#Cc1c(-c2cccc(Br)c2)cc(-c2ccco2)nc1O
InChIKey: RFLXOGDEYMPGQY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.16, ALogP 4.35, HBA 4, HBD 1, PSA 70.05, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)C2CCCCN2N)cc1OC
InChIKey: VCCLMWQUDILKTA-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 279.34, ALogP 1.37, HBA 5, HBD 2, PSA 76.82, QED 0.81
Compound (SMILES): CCOc1cc(-c2cc(-c3ccc(OC)cc3)nc(N)c2C#N)ccc1O
InChIKey: IZMWJOBNYDISIX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.4, ALogP 3.98, HBA 6, HBD 2, PSA 101.39, QED 0.71
Compound (SMILES): Cc1nnc(SCC(=O)O)s1
InChIKey: DJBLVKBSHOUHAF-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 190.25, ALogP 1.02, HBA 5, HBD 1, PSA 63.08, QED 0.72
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)NCCNC(=O)c1c(C)cc(=O)oc1C
InChIKey: KYSRCGQTYOEBMG-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 360.37, ALogP 0.99, HBA 6, HBD 2, PSA 118.62, QED 0.77
Compound (SMILES): CN=c1ccc(Br)cc(C(=O)/C=C/c2cccc(Cl)c2Cl)c1O
InChIKey: MFZMNRDZDHTFGX-VMPITWQZSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.1, ALogP 4.89, HBA 3, HBD 1, PSA 49.66, QED 0.58
Compound (SMILES): Cc1ccccc1N(C(=O)Cc1cccs1)C(C(=O)NCC1CCCO1)c1cccnc1
InChIKey: YBMCIADJDUTHNT-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.58, ALogP 4.06, HBA 5, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): Cn1c(N2CCOCC2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: UWNUYLHAEMNENL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.41, ALogP 3.59, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): Cc1ccc(-c2[nH]ncc2C(=O)c2ccc(Br)cc2)c(O)c1
InChIKey: HWABFGAPUKUDGV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.21, ALogP 4.08, HBA 3, HBD 2, PSA 65.98, QED 0.69
Compound (SMILES): Cc1ccc(F)cc1CNC(=O)c1cc(COc2ccc3ncccc3c2)on1
InChIKey: HZRLZOPIKXRHDA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.4, ALogP 4.18, HBA 5, HBD 1, PSA 77.25, QED 0.53
Compound (SMILES): CSc1ccc(CN(C)CC(=O)Nc2cccc(Br)c2)cc1
InChIKey: JGQIBRHYTQIOBI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.32, ALogP 4.24, HBA 3, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): N=C(NC(=O)c1ccc(OCC(F)(F)F)nc1)c1ccccc1
InChIKey: ZDMPSAPHXKVSDW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.27, ALogP 2.78, HBA 4, HBD 2, PSA 75.07, QED 0.67
Compound (SMILES): Cc1ccc(CNC(=O)C(=O)NCC2OCCN2C(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: ATRAEZCJBLTZAL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 425.44, ALogP 0.95, HBA 6, HBD 2, PSA 106.2, QED 0.69
Compound (SMILES): COCCNC(=O)c1c(CSc2ccc(F)cc2)noc1C(=O)NCc1ccccc1
InChIKey: VORRBGBKWZSHFA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 443.5, ALogP 3.41, HBA 6, HBD 2, PSA 93.46, QED 0.37
Compound (SMILES): COc1ccc2nc(SCc3ccccc3C)nc(C)c2c1
InChIKey: SAHKCOGMTLERGJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.42, ALogP 4.55, HBA 4, HBD 0, PSA 35.01, QED 0.52
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1
InChIKey: NQGUIBHLRHOHPP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.52, ALogP 5.38, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Oc3cccnc3)nc2)cc1
InChIKey: NLVRMDJXRYCXFY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.39, ALogP 3.38, HBA 5, HBD 1, PSA 81.18, QED 0.77
Compound (SMILES): COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(OC)c1.Cl
InChIKey: ALOAAQIBFZGSOS-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 311.38, ALogP 3.3, HBA 4, HBD 0, PSA 40.05, QED 0.85
Compound (SMILES): COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1
InChIKey: WWAWGNQOMXFTNL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.44, ALogP 2.87, HBA 5, HBD 0, PSA 58.97, QED 0.86
Compound (SMILES): COc1ccc(NC(S)=NN=C(S)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: MUDUZCVVCWNZMP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.45, ALogP 4.72, HBA 3, HBD 4, PSA 58.01, QED 0.26
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C1CCC(=O)N(CCc2cccc(F)c2)C1
InChIKey: LMTISSBPYFUYQN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.49, ALogP 3.45, HBA 2, HBD 2, PSA 65.2, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCC4(CC3)OCCO4)C2)cc1
InChIKey: CMULIUSPVCLMHV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.52, ALogP 1.76, HBA 5, HBD 0, PSA 76.15, QED 0.76
Compound (SMILES): O=C(CC(C(=O)O)c1ccc(Cl)cc1)c1ccc(Br)cc1
InChIKey: LBQUFQVKTAOABB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.63, ALogP 4.54, HBA 2, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): Cc1c(NC(=O)CSCc2ccco2)c(=O)n(-c2ccccc2)n1C
InChIKey: UJOHUTSWFZFBKQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.44, ALogP 2.95, HBA 6, HBD 1, PSA 69.17, QED 0.74
Compound (SMILES): CN(C)c1ccccc1C(=O)N1CCCC(C(=O)c2ccc3ccccc3c2)C1
InChIKey: XFTGZOIRMLTALR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.5, ALogP 4.64, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3nc4c(c(O)n3n2)CCC4)cc1
InChIKey: UXPANMKUGCVFGG-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 281.31, ALogP 2.6, HBA 5, HBD 1, PSA 59.65, QED 0.78
Compound (SMILES): Cl.N=c1ccn(Cc2ccc(F)cc2)cc1
InChIKey: ZDOTZXBJXHQVAJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 202.23, ALogP 2.15, HBA 2, HBD 1, PSA 28.78, QED 0.77
Compound (SMILES): O=C(c1ccc2nc3ccccc3c(=O)n2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: MIJVEARSGVXVPI-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 442.48, ALogP 2.53, HBA 7, HBD 0, PSA 76.38, QED 0.45
Compound (SMILES): O=C(CCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)Nc1ccc(C(=O)O)cc1
InChIKey: IIJGIVWYTYABOT-WJDWOHSUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 430.87, ALogP 4.1, HBA 5, HBD 2, PSA 103.78, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2cccc3c2C(=O)NC3=O)cc1S(=O)(=O)N1CCOCC1
InChIKey: IAAPSLPYPMWVLQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.45, ALogP 0.85, HBA 7, HBD 2, PSA 131.11, QED 0.65
Compound (SMILES): c1ccc(-c2cc3c(N4CCCCC4)ncnc3s2)cc1
InChIKey: BXSWESRJBMNTNC-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 295.41, ALogP 4.35, HBA 4, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): COc1c(N2CCN(C(S)=Nc3ccc(F)cc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: XXWVTKABRGAPIY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 528.58, ALogP 4.45, HBA 6, HBD 2, PSA 87.37, QED 0.29
Compound (SMILES): CC(C)n1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O
InChIKey: ZLIGTAFIZOMOKC-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 361.2, ALogP 3, HBA 5, HBD 1, PSA 83.09, QED 0.85
Compound (SMILES): CCc1sc(C(=O)Nc2cccc(C(C)=O)c2)cc1C
InChIKey: VUGMHNPFDDMFGJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.38, ALogP 4.07, HBA 3, HBD 1, PSA 46.17, QED 0.86