lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC
InChIKey: ZBHXTOAOZYOSCO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.32, ALogP 3.19, HBA 5, HBD 0, PSA 61.83, QED 0.63
Compound (SMILES): C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@@H]23
InChIKey: FCEVNJIUIMLVML-GTXMFSIISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.38, ALogP 1.11, HBA 6, HBD 1, PSA 76.07, QED 0.41
Compound (SMILES): CCOc1cccc(CN2CCN(CCc3ccccc3)C(CCO)C2)c1O
InChIKey: HHZNTKHCALSYGC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.52, ALogP 2.9, HBA 5, HBD 2, PSA 56.17, QED 0.7
Compound (SMILES): COc1ccc(CNC(=O)/C=C/c2cc([N+](=O)[O-])ccc2OC(F)F)cc1
InChIKey: FZNRUWFUDXBDNK-RUDMXATFSA-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 378.33, ALogP 3.53, HBA 5, HBD 1, PSA 90.7, QED 0.43
Compound (SMILES): Cc1ccc2nc(C)c3c(c2c1)N(c1ccccc1)CC3
InChIKey: CBCFXXYRVWKHQC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.37, ALogP 4.55, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): CSc1cc(-c2ccc(Cl)cc2)c(C(=O)NC(C)C)s1
InChIKey: QOJHXFVNFIJSMN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.89, ALogP 4.93, HBA 3, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COc1ccccc1-c1ccc(SCc2cccc(C)c2)nn1
InChIKey: CGLAKNACPKDPPR-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 322.43, ALogP 4.75, HBA 4, HBD 0, PSA 35.01, QED 0.63
Compound (SMILES): O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1ccc(COc2ccc(Cl)cc2Cl)o1
InChIKey: UYQUBGJRPBCOSU-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 514.26, ALogP 6.22, HBA 5, HBD 1, PSA 69.29, QED 0.24
Compound (SMILES): CCCN(CCC)CCCNC(=O)C(NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1
InChIKey: WWSIVKPCIBNCNF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 500.67, ALogP 3.22, HBA 5, HBD 3, PSA 107.61, QED 0.37
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)N(C)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[C@@H](Cc2ccccc2)C(=O)OC)c1
InChIKey: KNEHVVJUODQUAP-UIOOFZCWSA-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 588.7, ALogP 2.5, HBA 8, HBD 0, PSA 127.36, QED 0.3
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N=Nc2c(O)n(Cc3ccccc3)c3ccccc23)cc1OC
InChIKey: LUEGFRBDVCYEHV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 472.5, ALogP 4.45, HBA 7, HBD 2, PSA 114.51, QED 0.37
Compound (SMILES): CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3
InChIKey: NUYKMJOBLOJJPX-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 278.33, ALogP 1.89, HBA 6, HBD 0, PSA 61.19, QED 0.79
Compound (SMILES): O=C(NC1CCCCC1)N(CCN1CCCC1)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: COJJDCZEIKOSRF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 454.57, ALogP 3.65, HBA 6, HBD 2, PSA 87.16, QED 0.69
Compound (SMILES): COc1ccc2ccc(O)c(CN(C)CC(=O)Nc3ccccc3C(F)(F)F)c2c1
InChIKey: MIZOKZFSDDJHPA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.42, ALogP 4.64, HBA 4, HBD 2, PSA 61.8, QED 0.61
Compound (SMILES): CC(=O)Oc1cc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc(OC(C)=O)c1OC(C)=O
InChIKey: HRVCMHXCPVEEHU-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 469.45, ALogP 2.2, HBA 9, HBD 0, PSA 125.51, QED 0.46
Compound (SMILES): CCOCCCNC(=O)c1cn(CC(C)C)c(=O)c2cc(OC)c(OC)cc12
InChIKey: CFRBMLKPAOBXRN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.48, ALogP 2.83, HBA 6, HBD 1, PSA 78.79, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC(c2ccccc2)C1
InChIKey: FKRPYXCRUAIJQQ-VAWYXSNFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 277.37, ALogP 3.72, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)/C=C\C2=C(C)[C@@H](O)C(=O)CC2(C)C)C(C)(C)CC(=O)[C@@H]1O
InChIKey: RQWOHGAQECLWCJ-KLDLSCFWSA-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 596.85, ALogP 8.91, HBA 4, HBD 2, PSA 74.6, QED 0.25
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(S)=NC1c1ccccc1Cl
InChIKey: PKXGDYSGFVAGSX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.83, ALogP 3.45, HBA 4, HBD 1, PSA 41.9, QED 0.68
Compound (SMILES): C=CCNc1nc(C)c(C(C)=O)cc1C#N
InChIKey: NQVSFGBLPRFADC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 215.26, ALogP 2.06, HBA 4, HBD 1, PSA 65.78, QED 0.62
Compound (SMILES): COC(=O)C1CCCN1C(=O)COc1ccc(Br)cc1Cl
InChIKey: YZIYWESVQGXCNA-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 376.63, ALogP 2.65, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): COc1ccc(/C(O)=C/c2nc3ccccc3n(-c3ccccc3)c2=O)cc1
InChIKey: JSUJUKDCTFAOHG-JCMHNJIXSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.41, ALogP 4.45, HBA 5, HBD 1, PSA 64.35, QED 0.54
Compound (SMILES): CCn1cc(C(=O)NC(=S)Nc2cccc(O)c2)cn1
InChIKey: WGTGFAJVLXAINF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 290.35, ALogP 1.74, HBA 5, HBD 3, PSA 79.18, QED 0.75
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3cc4ccccn4n3)CC2)c1
InChIKey: PHLPOCDAFQJNKZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.42, ALogP 2.91, HBA 4, HBD 0, PSA 40.85, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccccc2F)CC1
InChIKey: BHARQVCTAPCBLI-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 258.32, ALogP 0.91, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: LSFQRACEUDLRHV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 463.49, ALogP 0.59, HBA 8, HBD 1, PSA 106, QED 0.57
Compound (SMILES): Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIKey: SRHQEOHMRBILGI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.22, ALogP 4.53, HBA 4, HBD 1, PSA 30.71, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)CC1
InChIKey: KFTSOQSFJIWFHV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.53, ALogP 4.26, HBA 3, HBD 1, PSA 48.57, QED 0.71
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)C(O)(c3c[nH]c4ccccc34)c3ccccc32)c1
InChIKey: WCRQFMVHEJPFAS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.46, ALogP 4.57, HBA 2, HBD 2, PSA 56.33, QED 0.55
Compound (SMILES): C/C(Cl)=C\Cn1c(Nc2cccc(C)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: XXTPJXYYTPGKMM-XYOKQWHBSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.84, ALogP 2.63, HBA 7, HBD 1, PSA 73.85, QED 0.76
Compound (SMILES): CCNc1nc2nc(O)c3c(c2s1)OC(N)=C(C#N)C3c1ccc(C)cc1
InChIKey: SAMOSELYGDJNJZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.45, ALogP 3.36, HBA 8, HBD 3, PSA 117.08, QED 0.64
Compound (SMILES): Cn1nc(OC(=O)Nc2ccc(F)cc2)cc1C(F)(F)F
InChIKey: WBSYKFLPHFKFQT-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 303.22, ALogP 3.19, HBA 4, HBD 1, PSA 56.15, QED 0.87
Compound (SMILES): CSc1ccc(CCNC(=O)c2cc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)cc1
InChIKey: MYNXVZWJUPAYAN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 471.65, ALogP 4.05, HBA 5, HBD 1, PSA 71.41, QED 0.53
Compound (SMILES): Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4nnc(C)s4)c23)cc1
InChIKey: PFTODMRMDVKTMF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.55, ALogP 4.56, HBA 8, HBD 1, PSA 80.66, QED 0.38
Compound (SMILES): Cc1ccccc1NC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1
InChIKey: AAHABVHDXNYMEW-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 483.63, ALogP 3.97, HBA 4, HBD 2, PSA 95.58, QED 0.65
Compound (SMILES): CCC(=O)N1c2ccc(S(=O)(=O)NCc3ccco3)cc2CC1C
InChIKey: COKFLWQKVUSMKQ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 348.42, ALogP 2.45, HBA 4, HBD 1, PSA 79.62, QED 0.9
Compound (SMILES): Cn1ncc(Br)c1C(=O)N1N=C(C(F)F)CC1(O)C(F)F
InChIKey: WQPFSRNZZFYBOF-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 373.1, ALogP 1.6, HBA 5, HBD 1, PSA 70.72, QED 0.82
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)c2cc(C)n(CCC)c2C)n1
InChIKey: QLSNNWADLFXIGD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.48, ALogP 3.94, HBA 6, HBD 1, PSA 68.01, QED 0.44
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCc3ccccc32)s1)c1ccccc1Br
InChIKey: HGKJAQMBESIPHV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 479.38, ALogP 3.69, HBA 6, HBD 1, PSA 92.26, QED 0.58
Compound (SMILES): CCCCN(CCCNC(=O)c1cc(Nc2ccccc2OC)nc2ccccc12)c1ccccc1
InChIKey: XVJDZVOAQMMHFA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 482.63, ALogP 6.41, HBA 5, HBD 2, PSA 66.49, QED 0.23
Compound (SMILES): O=C(N/C(=C/C=C/c1ccccc1)C(=O)N1CCOCC1)c1ccccc1Cl
InChIKey: XTZXLBNOFAKMDA-XCHVBMRISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 396.87, ALogP 3.53, HBA 3, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CN(C)CCCNc1ccc(-c2nnc(O)c3ccccc23)cc1[N+](=O)[O-]
InChIKey: CKNFJVDAYVBJGC-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 367.41, ALogP 3.27, HBA 7, HBD 2, PSA 104.42, QED 0.38
Compound (SMILES): CCc1ccc2oc(-c3cccc(NC(=O)c4ccc(N5CCC(C)CC5)c([N+](=O)[O-])c4)c3)nc2c1
InChIKey: HHNOOYGHBAEPCL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 484.56, ALogP 6.45, HBA 6, HBD 1, PSA 101.51, QED 0.25
Compound (SMILES): CSc1nc2ccc(S(N)(=O)=O)cc2s1
InChIKey: OYOWOIAYWSMGTO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.37, ALogP 1.67, HBA 5, HBD 1, PSA 73.05, QED 0.83
Compound (SMILES): C=CCn1c(SC(C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccc(OC)cc1
InChIKey: VVPVYVWYHMUJEO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.56, ALogP 3.96, HBA 7, HBD 1, PSA 92.83, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIKey: QBLICEQUVVHMSW-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 452.37, ALogP 7.31, HBA 3, HBD 2, PSA 57.78, QED 0.3
Compound (SMILES): CNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n1C
InChIKey: QJVYDOWMRODWJG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.29, ALogP 0.85, HBA 5, HBD 1, PSA 68.4, QED 0.71
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: AOULUDBWBQBNHI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 427.57, ALogP 3.64, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): NC(=O)c1cnn(Cc2ccc(Cl)cc2)c1N
InChIKey: MZEXRCSVJIGQQE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 250.69, ALogP 1.27, HBA 4, HBD 2, PSA 86.93, QED 0.86
Compound (SMILES): O=C(NC1(C(F)(F)F)N=C(c2ccccc2)NC1=O)c1ccc(Cl)cc1Cl
InChIKey: YMXDQSZFWZWVAB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.19, ALogP 3.56, HBA 3, HBD 2, PSA 70.56, QED 0.8
Compound (SMILES): C=CCOc1ccc(C2NC(S)=NC3=C2CCc2ccccc23)cc1
InChIKey: PDXATFCCJICAGR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.47, ALogP 4.54, HBA 3, HBD 2, PSA 33.62, QED 0.63
Compound (SMILES): CC1CN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC(C)O1
InChIKey: JYJIRPZPQKWYKD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 333.36, ALogP 1.34, HBA 5, HBD 1, PSA 67.33, QED 0.92
Compound (SMILES): CCN1CCN(S(=O)(=O)c2cc(OCC(=O)NC3CCCCC3)c(C)cc2Cl)CC1
InChIKey: QOQLWZSYIMENEM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 458.02, ALogP 2.8, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N(C)C)CC2)c(C)c1
InChIKey: WKUCYYXCKHSFJO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.49, ALogP 0.42, HBA 4, HBD 0, PSA 78, QED 0.78
Compound (SMILES): CCOc1ccc(-n2c(=O)[nH]c3sc4c(c3c2=O)CCCC4)cc1
InChIKey: PMDNFQUICDVOML-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.42, ALogP 3.02, HBA 5, HBD 1, PSA 64.09, QED 0.8
Compound (SMILES): COn1c(=O)c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc21
InChIKey: GIGTZSKIWARBDF-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 302.72, ALogP 2.01, HBA 4, HBD 0, PSA 58.17, QED 0.54
Compound (SMILES): CCOCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Cl)c(O)c(OCC)c1
InChIKey: CHRXYZTUZJRLMP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 412.87, ALogP 2.99, HBA 6, HBD 2, PSA 97.33, QED 0.5
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cnc2sc(N3CCCC3)nn2c1=O
InChIKey: DTIPVDWZEVNDHZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.84, ALogP 2.66, HBA 7, HBD 1, PSA 79.6, QED 0.76
Compound (SMILES): Cc1ccc(Nc2ccc(C(=O)N3CCCC3)cn2)c(C)c1
InChIKey: UVXIOCLMSMPJGI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.39, ALogP 3.68, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NC3CCCC(C)C3C)c(C)o2)cc1
InChIKey: CZTADHFVPMNRLK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.56, ALogP 3.85, HBA 5, HBD 1, PSA 87.42, QED 0.69
Compound (SMILES): Cl.OCCN(CCO)CC(O)COCCC12CC3CC(CC(C3)C1)C2
InChIKey: GOZILZUHWCKUEI-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 77580 nM (pChEMBL 4.110000133514404)
Descriptors: MW 341.49, ALogP 1.26, HBA 5, HBD 3, PSA 73.16, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: YJSXUNDALGQAMJ-UYRXBGFRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 471.53, ALogP 4.26, HBA 9, HBD 1, PSA 92.32, QED 0.33
Compound (SMILES): Fc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1
InChIKey: CFPUVYHXHQEXLF-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 430.48, ALogP 4.55, HBA 6, HBD 0, PSA 51.89, QED 0.48
Compound (SMILES): C=CCn1c(C)cc(C(=O)CSc2nnc(NCc3ccccc3)s2)c1C
InChIKey: DYCRWCZPRDUZLC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.56, ALogP 4.73, HBA 7, HBD 1, PSA 59.81, QED 0.32
Compound (SMILES): O=C(O)CSc1nnc(-c2ccncc2)n1CCc1ccccc1
InChIKey: WCUVNCSJFVQDAC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.41, ALogP 2.76, HBA 6, HBD 1, PSA 80.9, QED 0.67
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(-c3ccncc3)ccn2c1C(=O)OC
InChIKey: NKEAHESALVUHAE-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 464.57, ALogP 3.16, HBA 8, HBD 0, PSA 111.88, QED 0.47
Compound (SMILES): Cc1ccc(-n2c(/C=C/c3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1
InChIKey: JTKIIKWCHGUKFH-UKTHLTGXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.42, ALogP 4.59, HBA 5, HBD 0, PSA 53.35, QED 0.52
Compound (SMILES): COc1ccccc1CC(=N)NOC(=O)COc1ccccc1C
InChIKey: UQEHGWMLXKZKHJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.37, ALogP 2.65, HBA 5, HBD 2, PSA 80.64, QED 0.48
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(Cl)cc2)c1C
InChIKey: UDQLBKHDQNCWFV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 320.78, ALogP 3.71, HBA 3, HBD 2, PSA 71.19, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)C2CN3CCC2CC3)cc1.Cl
InChIKey: DIVNQZHIGXQRFK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.32, ALogP 2.52, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)n1
InChIKey: LMGAAAQDKYMVEG-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 469.03, ALogP 4.31, HBA 6, HBD 1, PSA 92.26, QED 0.48
Compound (SMILES): Cc1cccc(C(=O)N2CCC(=O)N([C@H](COCc3ccc(Cl)cc3)Cc3ccccc3)CC2)c1
InChIKey: XULGGNHFYJNCBE-MHZLTWQESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 491.03, ALogP 5.15, HBA 3, HBD 0, PSA 49.85, QED 0.44
Compound (SMILES): Cc1cc(C(F)(F)F)n(-c2nc(-c3nnc(SCc4ccc(C(F)(F)F)cc4)n3C)cs2)n1
InChIKey: PMARMEYZPVPOKE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 504.49, ALogP 5.76, HBA 8, HBD 0, PSA 61.42, QED 0.26
Compound (SMILES): C=CCn1c(SCC(=O)c2cccs2)nnc1-c1cccc(OC)c1
InChIKey: UJQFXRIIFNMJQR-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 371.49, ALogP 4.18, HBA 7, HBD 0, PSA 57.01, QED 0.34
Compound (SMILES): CCOCCCNc1nc(-c2ccccc2)nc2ccccc12.Cl
InChIKey: MQZKQPXBUVIIBX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 10067.3 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 4.14, HBA 4, HBD 1, PSA 47.04, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIKey: NDGHFRZPGHCOFE-UHFFFAOYSA-N
Target: 14-3-3 protein gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P61981
Assay: PUBCHEM_BIOASSAY: 14-3-3 protein interaction modulators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 422 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.37, ALogP 1.27, HBA 3, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): CCN(C(=O)COc1cc(=O)n(CC)c2ccccc12)c1cc(Cl)ccc1OC
InChIKey: NODLJAPEOKUJHZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.89, ALogP 4.12, HBA 5, HBD 0, PSA 60.77, QED 0.58
Compound (SMILES): CCN(CC(=O)NCc1ccccc1Cl)CC(=O)Nc1c(F)cccc1F.O=C(O)C(=O)O
InChIKey: MTXOOGPLJBANAM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 395.84, ALogP 3.2, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): CSc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c[nH]cn3)C2)c1
InChIKey: IHEBKSNEMAKRDN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.5, ALogP 2.17, HBA 5, HBD 2, PSA 95.16, QED 0.78
Compound (SMILES): O=c1sc2ccccc2c(=O)n1Cc1ccccc1F
InChIKey: RDCUDRCASGNAMS-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 287.31, ALogP 2.61, HBA 4, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc2[nH]c3c(c2c1)CCCCC3)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: AVXTXEJVUMZJFI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444, ALogP 4.6, HBA 3, HBD 1, PSA 56.41, QED 0.6
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CSC3)cc1
InChIKey: ZHFFKVRJFSSMBQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.44, ALogP 3.91, HBA 6, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)N[C@H](C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)C(C)C)cc1
InChIKey: OMRLTROOJATYJJ-NRFANRHFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.53, ALogP 3.72, HBA 7, HBD 1, PSA 89.77, QED 0.45
Compound (SMILES): COc1ccc2c(C)nc(Nc3nc(C)cc(O)n3)nc2c1
InChIKey: JGBVKLZKXUSJRA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.32, ALogP 2.49, HBA 7, HBD 2, PSA 93.05, QED 0.77
Compound (SMILES): [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(-c3ccccc3)[n+](-c3ccccc3)c(-c3ccccc3)c2)cc1
InChIKey: LKDGLFTWGVHFGA-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.5, ALogP 6.96, HBA 0, HBD 0, PSA 3.88, QED 0.29