lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(OC)cc2OC)c1=O
InChIKey: OQLVGYYGZXUMTL-WEVVVXLNSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  52035 nM (pChEMBL 4.283999919891357)
Descriptors: MW 404.26, ALogP 3.76, HBA 5, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): O=C(CSCC(=O)N1CCCCC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: QPZYSNFAZACBLS-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 451.62, ALogP 5.16, HBA 5, HBD 1, PSA 62.3, QED 0.54
Compound (SMILES): O=C(C(=O)N1CC=C(c2ccccc2)CC1)c1c[nH]c2ccccc12
InChIKey: DYWPUERMMIWEDG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.39, ALogP 3.67, HBA 2, HBD 1, PSA 53.17, QED 0.59
Compound (SMILES): COc1ccc(C(=O)O/N=C(\N)c2ccccn2)c(OC)c1
InChIKey: GNZNPBWUFBDQNO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.3, ALogP 1.58, HBA 6, HBD 1, PSA 96.03, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccc(C(F)(F)F)cc3)Cc3ccccc3)CC2)cc1
InChIKey: XIPKHRVCWWRLEP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 560.64, ALogP 5.06, HBA 4, HBD 0, PSA 66.92, QED 0.37
Compound (SMILES): Nc1nc(SCc2ccc(F)cc2)ns1
InChIKey: RWBUWFIZVUABIP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 241.32, ALogP 2.55, HBA 5, HBD 1, PSA 51.8, QED 0.84
Compound (SMILES): CNCCCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIKey: WCVBTQIHZNDTAW-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 255.79, ALogP 3.63, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): COc1ccc2cc(CCNC(=O)c3ccc4c(c3)OCO4)c(O)nc2c1
InChIKey: BCEBOCOSEAHAGH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.37, ALogP 2.65, HBA 6, HBD 2, PSA 89.91, QED 0.72
Compound (SMILES): Brc1ccc(CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1
InChIKey: DFUAAHYAZMFIFW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.32, ALogP 4.43, HBA 7, HBD 0, PSA 69.63, QED 0.42
Compound (SMILES): O=C(c1ccc2c3c(cccc13)C(=O)N(O)C2=O)N1CCCCC1
InChIKey: LXYZSZDTMDLBGW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP 2.45, HBA 4, HBD 1, PSA 77.92, QED 0.65
Compound (SMILES): CCc1ccccc1N1C(=O)CC(Sc2nccc(C)n2)C1=O
InChIKey: ZNUNNGXPMSUIJH-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 327.41, ALogP 2.77, HBA 5, HBD 0, PSA 63.16, QED 0.64
Compound (SMILES): Clc1ccc(-c2cnc3n2CCC3)cc1
InChIKey: UROAGBRHXNLTPV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of Androgen receptor (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 218.69, ALogP 3.15, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c3cc(C)cc1c32
InChIKey: BEMWATGNZCRZPK-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 429.52, ALogP 4.14, HBA 5, HBD 1, PSA 96.42, QED 0.67
Compound (SMILES): CC(=O)c1cccc(NC(=O)CC2Oc3ccc(C)cc3NC2=O)c1
InChIKey: FBXNRVSAPJHKQZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.36, ALogP 2.93, HBA 4, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): Nc1c(C(=O)OC2CCCCC2)c2nc3ccccc3nc2n1CC1CCCO1
InChIKey: UBOGIRLQDCQNPY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.48, ALogP 3.84, HBA 7, HBD 1, PSA 92.26, QED 0.68
Compound (SMILES): O=C(C1CC1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: GRVAHMOZXORQJO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.39, ALogP 2.35, HBA 4, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)c1cc(C)n(-c2ccc3c(c2)OCO3)c1C
InChIKey: GQSVKKNMUMIKPK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 414.49, ALogP 3.5, HBA 9, HBD 1, PSA 91.4, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2cccc(F)c2)o1
InChIKey: JSHYBOMEUUMAJA-HNNXBMFYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.5, ALogP 5.11, HBA 6, HBD 1, PSA 77.25, QED 0.66
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(C(=O)NCC2COc3ccccc3O2)cc1
InChIKey: UBXSSGINIMHRSA-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 402.45, ALogP 3.44, HBA 4, HBD 2, PSA 76.66, QED 0.66
Compound (SMILES): CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NCc1cccnc1
InChIKey: APVJNUPPWPHMHA-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 345.49, ALogP 3.06, HBA 3, HBD 2, PSA 71.09, QED 0.8
Compound (SMILES): CCc1ccc(CCC(=O)Nc2nc(CC(C)=O)ns2)o1
InChIKey: ULMCJPCKXMHGCI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.38, ALogP 2.4, HBA 6, HBD 1, PSA 85.09, QED 0.85
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: OZOZNSALZZUQSJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 524.6, ALogP 6.16, HBA 6, HBD 1, PSA 92.78, QED 0.23
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)NCc3ccco3)o2)cc1
InChIKey: FMCDEWDXJOFITA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 345.38, ALogP 2.75, HBA 7, HBD 1, PSA 90.39, QED 0.66
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)Cc1ccc(Cl)cc1
InChIKey: NEQHIFNJCRQDLX-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 421.95, ALogP 2.45, HBA 4, HBD 0, PSA 60.93, QED 0.72
Compound (SMILES): CCN(CCCNS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O)c1cccc(C)c1
InChIKey: GJTRBEXKWTUVKV-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 415.56, ALogP 3.1, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CSC1=NSC2=NC(=O)/C(=C\c3c[nH]c4ccccc34)C(=N)N12
InChIKey: ATXGNNSWTMCPQY-ZHFXUQJZSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 17855 nM (pChEMBL 4.75)
Descriptors: MW 341.42, ALogP 3.11, HBA 5, HBD 2, PSA 84.67, QED 0.62
Compound (SMILES): Cc1cc2nc(-c3ccc(SCc4ccc(C(=O)O)cc4)nc3)[nH]c2cc1C
InChIKey: LUOLJCHANBCQCP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.48, ALogP 5.23, HBA 4, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OS(=O)(=O)c1ccccc1
InChIKey: GNNBVAACIWSJLL-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 416.41, ALogP 1.6, HBA 7, HBD 2, PSA 127.87, QED 0.42
Compound (SMILES): CCC(=O)NC(=S)NNC(=O)c1ccc(O)cc1
InChIKey: MIUGSXDNQICPKY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 267.31, ALogP 0.44, HBA 4, HBD 4, PSA 90.46, QED 0.46
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccco2)C1
InChIKey: KZQFWFHBKKLHQP-CSKARUKUSA-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 422.51, ALogP 1.83, HBA 7, HBD 1, PSA 108.89, QED 0.72
Compound (SMILES): N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1
InChIKey: JOIKWPYTXDOQLL-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 12178 nM (pChEMBL 4.909999847412109)
Descriptors: MW 430.47, ALogP 1.48, HBA 8, HBD 2, PSA 114.37, QED 0.47
Compound (SMILES): COc1ccc(N2CSC3=C(C#N)C(c4cc(OC)c(OC)cc4OC)CC(=O)N3C2)c(OC)c1
InChIKey: LNBOQIZILHCAIF-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 497.57, ALogP 3.95, HBA 9, HBD 0, PSA 93.49, QED 0.56
Compound (SMILES): Cc1ccc(Oc2cnc3ccccc3n2)cc1
InChIKey: KXUZDNSGPCLHPS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.27, ALogP 3.73, HBA 3, HBD 0, PSA 35.01, QED 0.68
Compound (SMILES): Cc1ccn2cc(-c3ccc4c(c3)NC(=O)CO4)nc2c1.Cl
InChIKey: LHJBVQODJBCRIK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 279.3, ALogP 2.64, HBA 4, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C1\SC(=N)N(c2nccs2)C1=O
InChIKey: RXQBEHGNWZBHIF-BPBFFJPSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.43, ALogP 3.99, HBA 5, HBD 2, PSA 72.84, QED 0.69
Compound (SMILES): NC(=O)c1oc2ccccc2c1NC(=O)CCc1ccccc1
InChIKey: QPQMSKWAXKYODM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.34, ALogP 3.1, HBA 3, HBD 2, PSA 85.33, QED 0.76
Compound (SMILES): COc1ccc(C(c2sc3ncnn3c2O)N2CC(C)OC(C)C2)cc1OC
InChIKey: APKGCPYUHTYUJG-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 404.49, ALogP 2.71, HBA 9, HBD 1, PSA 81.35, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCO2
InChIKey: WPGZJLHKFVBPJE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.33, ALogP 2.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): O=C(NCC1CCCO1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: UCXSQRYCERRUHA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.36, ALogP 3.4, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): O=C(O)C(=O)O.OCCN(Cc1ccccc1)Cc1ccccc1O
InChIKey: VAVHNTWGBHLUSC-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.33, ALogP 2.39, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21
InChIKey: RIUIABXROFOCBS-UGCAPWQASA-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 415.49, ALogP 2.68, HBA 4, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): O=C(c1ccc2snnc2c1)N1CCCCC1
InChIKey: SPAHGQLVSVQDQN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.32, ALogP 2.32, HBA 4, HBD 0, PSA 46.09, QED 0.78
Compound (SMILES): O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccc(Cl)cc1
InChIKey: QIKYAJPWGQFDHC-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 347.78, ALogP 4.1, HBA 5, HBD 1, PSA 88.89, QED 0.32
Compound (SMILES): CCc1ccccc1N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1
InChIKey: RYTCOJAGKUISTJ-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 390.51, ALogP 2.78, HBA 5, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): CC/C(NCCc1c[nH]c2ccccc12)=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O
InChIKey: FESJLOFDHNAXCO-XUTLUUPISA-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 416.48, ALogP 3.56, HBA 4, HBD 3, PSA 94.3, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2)n(C(C)(C)C)n1
InChIKey: CAZXAZYZVODCRW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.34, ALogP 3.2, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(N2CCOCC2)cc1
InChIKey: IDPYJDMTZIARRJ-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 479, ALogP 2.12, HBA 6, HBD 1, PSA 82.19, QED 0.68
Compound (SMILES): CC1Cc2ccccc2N1C(=O)COc1cccc(-n2cnnn2)c1
InChIKey: CAENXYNQVKFZNM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.37, ALogP 2.02, HBA 6, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): Cc1cccc2sc(NC(=O)CN(C)S(=O)(=O)c3cccs3)nc12
InChIKey: OHLVECCCMAOXAY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.5, ALogP 2.93, HBA 6, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): CC(Nc1nc(N2CCN(S(C)(=O)=O)CC2)nc2ccccc12)c1ccccc1
InChIKey: JFXSYJJCDCLNHT-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 411.53, ALogP 2.88, HBA 6, HBD 1, PSA 78.43, QED 0.7
Compound (SMILES): O=C(CN1C(=O)C2CC=CCC2C1=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIKey: JKNZJBJIXWMYIL-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 446.26, ALogP 1.45, HBA 7, HBD 0, PSA 98.05, QED 0.4
Compound (SMILES): Nc1ccccc1C(=O)OC1CSC1
InChIKey: POPSGZNVORLEIA-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 209.27, ALogP 1.54, HBA 4, HBD 1, PSA 52.32, QED 0.59
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)C1CCCN(C(=O)c2cnn(Cc3ccccc3)c2)C1
InChIKey: IOYJGOOAJWJDBQ-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 417.47, ALogP 3.4, HBA 6, HBD 0, PSA 73.66, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)C(Cl)(Cl)Cl
InChIKey: DXWLHYHAGCVSIA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.61, ALogP 4.74, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cc1cc(C)nc(N=C(NCc2ccc3c(c2)OCO3)NC(=O)Nc2ccccc2)n1
InChIKey: YGCYDRPZSUFGPZ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 16983 nM (pChEMBL 4.769999980926514)
Descriptors: MW 418.46, ALogP 3.42, HBA 6, HBD 3, PSA 109.76, QED 0.44
Compound (SMILES): CCC(C)N1C(=O)S/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)C1=O
InChIKey: PNBUDRPXMOWRIV-NTEUORMPSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.42, ALogP 2.71, HBA 6, HBD 0, PSA 64.31, QED 0.8
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CCN1CCOCC1
InChIKey: BFOXAAYOUPZXAN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.52, ALogP 3.26, HBA 7, HBD 1, PSA 77.1, QED 0.66
Compound (SMILES): CCN1CCc2c(C#N)c(NCc3ccccc3)nc(N(CC)CC)c2C1
InChIKey: WXIAPDQHCQQEEP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.51, ALogP 3.79, HBA 5, HBD 1, PSA 55.19, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)N=c1nc(S)ss1
InChIKey: RUJUORNLIBPCLD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 234.37, ALogP 1.97, HBA 5, HBD 1, PSA 42.32, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: IROFVXNXPDWNEU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 216.24, ALogP 2.95, HBA 2, HBD 1, PSA 58.93, QED 0.59
Compound (SMILES): COc1ccc2nc(NN=C3C(=O)CC(C)(C)CC3=O)sc2c1
InChIKey: MKCYHSVKMQYFQY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.4, ALogP 3.03, HBA 7, HBD 1, PSA 80.65, QED 0.87
Compound (SMILES): Cc1cc(Nc2ccc3c(c2)OCCO3)n2ncnc2n1
InChIKey: BCIUTCOIWNUOCL-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 283.29, ALogP 1.95, HBA 7, HBD 1, PSA 73.57, QED 0.77
Compound (SMILES): Cc1cc[n+](-c2[n-]c(=O)sc2C=NNC(=O)c2ccccc2)cc1
InChIKey: CYSVMSAQXWILNU-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.39, ALogP 1.41, HBA 4, HBD 1, PSA 76.51, QED 0.44
Compound (SMILES): CSCc1c(C(=O)NC2CCCc3ccccc32)oc2ccccc12
InChIKey: NUVIZYPXDXAEDS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.47, ALogP 5.1, HBA 3, HBD 1, PSA 42.24, QED 0.71
Compound (SMILES): Cc1cccnc1CCNC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1
InChIKey: VVTRYGYMHVWCID-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.55, ALogP 3.8, HBA 5, HBD 1, PSA 67.35, QED 0.59
Compound (SMILES): COc1ccc([C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)cc1Cl
InChIKey: ARXXYJZQWYQNOY-VPPRVIDZSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 381.9, ALogP 5.26, HBA 2, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCN2CCN(Cc3ccccc3)CC2)o1
InChIKey: LYPDUBMUYAUETB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 481.62, ALogP 3.11, HBA 6, HBD 1, PSA 82.86, QED 0.51
Compound (SMILES): N#Cc1nc(Cc2cccc3ccccc23)oc1NCCCN1CCOCC1
InChIKey: WMHQXDTZWIMGSL-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.46, ALogP 3.42, HBA 6, HBD 1, PSA 74.32, QED 0.64
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cccc(COc2ccccc2Cl)c1
InChIKey: FKWLZMUXZBBGAF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.84, ALogP 4.96, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCN=C1SCc1cccc2ccccc12
InChIKey: IIBJCWWWBVQCKY-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 348.49, ALogP 3.48, HBA 4, HBD 0, PSA 49.74, QED 0.83
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)N3CCc4ccccc43)ccc12
InChIKey: YRRZKJPJGOXLKP-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 363.41, ALogP 3.71, HBA 4, HBD 0, PSA 59.75, QED 0.65
Compound (SMILES): CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(F)cc1
InChIKey: OCSKZRQMCMLXBP-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.43, ALogP 0.98, HBA 5, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): FC(F)(F)c1cccc(CN2CCCCCC2)c1
InChIKey: KUUGMXCJRRKTQC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 257.3, ALogP 4.08, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): O=C(CN1CCOCC1)Nc1nc2ccc(Cl)cc2s1
InChIKey: RDDYEVRYPOZXNA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2235 nM (pChEMBL 5.650000095367432)
Descriptors: MW 311.79, ALogP 2.22, HBA 5, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): COc1ccc(C(=O)c2sc3nc(C)cc(-c4cccs4)c3c2N)cc1
InChIKey: DDVLIYLYUVDHFN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.49, ALogP 5.16, HBA 6, HBD 1, PSA 65.21, QED 0.5
Compound (SMILES): Cn1nnc2c[n+](CC(=O)c3ccc4ccccc4c3)cc(Br)c21.[Br-]
InChIKey: AHFMJFTXXJPDGV-UHFFFAOYSA-M
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 12230 nM (pChEMBL 4.909999847412109)
Descriptors: MW 382.24, ALogP 3.05, HBA 4, HBD 0, PSA 51.66, QED 0.4
Compound (SMILES): CCOC(=O)C1CCN(C(c2ccccn2)c2c(C)[nH]c3ccccc23)CC1
InChIKey: OUWJOVWLFBHTDR-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 377.49, ALogP 4.24, HBA 4, HBD 1, PSA 58.22, QED 0.68
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nnc(-c2ccco2)o1
InChIKey: IPXOJGQVTVARFY-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 319.7, ALogP 3, HBA 6, HBD 1, PSA 90.39, QED 0.78
Compound (SMILES): CN(C)CC1CSCCC1(O)c1cccc(Cl)c1.Cl
InChIKey: IIDKXKJUBFEXMB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 285.84, ALogP 2.84, HBA 3, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)c(C)c1
InChIKey: NZAPQTVNUDGFHX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5110 nM (pChEMBL 5.291999816894531)
Descriptors: MW 436.58, ALogP 4.94, HBA 5, HBD 1, PSA 75.19, QED 0.61
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)c1
InChIKey: LDHBKHWXHHYRKV-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 379.45, ALogP 3.23, HBA 6, HBD 2, PSA 96.87, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)NC2CCCCC2)cc1F
InChIKey: HAPNYEJOHVACLF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.36, ALogP 2.45, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): CCOC(=O)NC(=O)C(=CNNc1ncc(C(F)(F)F)cc1Cl)C(=O)NC(=O)OCC
InChIKey: WUPJPGAAHPZSHY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 467.79, ALogP 2.1, HBA 9, HBD 4, PSA 147.75, QED 0.2
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(-c3nnc(S)n3Cc3ccccc3)c2)cc1
InChIKey: XAGLSSINMYMHKI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 452.56, ALogP 4.09, HBA 7, HBD 2, PSA 86.11, QED 0.41
Compound (SMILES): CCCOc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: UCGHCIACZNTFAW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.29, ALogP 3.79, HBA 5, HBD 0, PSA 61.29, QED 0.71
Compound (SMILES): CCN(CC)c1ccc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: UIKDDODRJJDDNG-WQRHYEAKSA-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 349.39, ALogP 3.69, HBA 4, HBD 1, PSA 74.68, QED 0.66
Compound (SMILES): c1ccc2c(C3=NN=C(NC4CC4)SC3)c[nH]c2c1
InChIKey: NCXZQRZRYZFANR-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 270.36, ALogP 2.73, HBA 4, HBD 2, PSA 52.54, QED 0.88