lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCc2nc(O)c3ccccc3n2)c1
InChIKey: HQVIDFOKGXKXJI-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 506.58, ALogP 4.13, HBA 7, HBD 2, PSA 121.72, QED 0.35
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCC1
InChIKey: ZEMLBGJJCQGKFX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 316.38, ALogP 2.33, HBA 3, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)N(Cc3ccccc3)C(C)C)c(=O)c21
InChIKey: MPWHURWPUDGCJK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.53, ALogP 4.2, HBA 5, HBD 0, PSA 60.13, QED 0.45
Compound (SMILES): CC(=O)NC(c1cccs1)c1cc(Cl)c2ccccc2c1O
InChIKey: GLWRKEARHQYZAI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 331.82, ALogP 4.49, HBA 3, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): CCOC(=O)CNC(=O)N1CCCN(S(=O)(=O)c2ccc3c(ccn3CC)c2)CC1
InChIKey: AMQAPAOLFFWOSO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.53, ALogP 1.63, HBA 6, HBD 1, PSA 100.95, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3ccccc32)cc1
InChIKey: HTPWJHBDKYGRFR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.42, ALogP 4.01, HBA 4, HBD 1, PSA 63.99, QED 0.59
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)c(C)c1
InChIKey: TWCUPGFSKNHSKT-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 336.46, ALogP 1.85, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): CCC(C)N(C(=O)CSc1nc(C)c(C)c(C)c1C#N)C1CCS(=O)(=O)C1
InChIKey: JPMNSYMYLYNRKP-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 = 1000000 nM (pChEMBL 3)
Descriptors: MW 409.58, ALogP 2.78, HBA 6, HBD 0, PSA 91.13, QED 0.67
Compound (SMILES): CNC(=O)CCCN1C(=O)CCn2nc(-c3cn(C)c4ccccc34)cc21
InChIKey: REAKKTPFZUBUHM-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 365.44, ALogP 2.3, HBA 5, HBD 1, PSA 72.16, QED 0.75
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1
InChIKey: LBIRJMHTQMLLSD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.94, ALogP 5.56, HBA 5, HBD 1, PSA 60.45, QED 0.43
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCC4)nn3)cc2)cc1
InChIKey: FBNCOUYTGQCJAR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.54, ALogP 4.14, HBA 6, HBD 1, PSA 92.26, QED 0.58
Compound (SMILES): O=C(c1cccs1)N(Cc1cccnc1)c1nc2c(F)cc(F)cc2s1
InChIKey: XQBLBKOQXSHQNB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.44, ALogP 4.88, HBA 5, HBD 0, PSA 46.09, QED 0.5
Compound (SMILES): CC(=O)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1
InChIKey: CVVXOVKJCDRKPP-OAHLLOKOSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 259.35, ALogP 1.92, HBA 3, HBD 0, PSA 36.44, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1OC
InChIKey: XUPFBRZIOAUOIE-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 433.47, ALogP 2.85, HBA 8, HBD 1, PSA 100.27, QED 0.5
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c1
InChIKey: BQMXWQHHSVGMPV-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 450.56, ALogP 2.16, HBA 5, HBD 2, PSA 115.89, QED 0.62
Compound (SMILES): COc1ccc2nc(SCC(=O)c3c(C)[nH]c4ccccc34)nc(C)c2c1
InChIKey: VCSVJKZBZHYBKO-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 377.47, ALogP 4.71, HBA 5, HBD 1, PSA 67.87, QED 0.31
Compound (SMILES): Cc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1
InChIKey: MLLRBRIOUJSQNQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 4.55, HBA 4, HBD 0, PSA 63.41, QED 0.51
Compound (SMILES): CCc1nn2c(=O)cc(COC(=O)Cc3ccccc3)nc2s1
InChIKey: SWOIWKHAXHTWIW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.38, ALogP 2, HBA 7, HBD 0, PSA 73.56, QED 0.67
Compound (SMILES): Cc1ccccc1-c1noc(-c2cccnc2N2CCN(c3ccccc3)CC2)n1
InChIKey: HXWMWMNJWZCPAZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.48, ALogP 4.43, HBA 6, HBD 0, PSA 58.29, QED 0.51
Compound (SMILES): COc1cccc(-c2cc(C(=O)N/N=C/c3ccccc3O)[nH]n2)c1
InChIKey: VJUSTECUODBCGF-YBFXNURJSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.35, ALogP 2.55, HBA 5, HBD 3, PSA 99.6, QED 0.49
Compound (SMILES): Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(CC(C)(C)CN(C)C)c2n1
InChIKey: FHICUNUYPYMYTN-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 428.58, ALogP 5, HBA 6, HBD 1, PSA 58.87, QED 0.43
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1Br
InChIKey: UECHUVBNGULLLF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 539.43, ALogP 3, HBA 5, HBD 1, PSA 112.06, QED 0.53
Compound (SMILES): CCCCc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc1
InChIKey: JIIYNAATOPHIPM-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 484.67, ALogP 3.53, HBA 7, HBD 1, PSA 76.46, QED 0.39
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCCC3=O)cc2)cc1
InChIKey: LFALQYZAPSLHDP-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 445.54, ALogP 2.63, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3ncc(C(=O)Nc4ccc(F)cc4)c(=O)n3C)sc2c1
InChIKey: PPPCLMLORPJTGU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 483.55, ALogP 3.82, HBA 8, HBD 2, PSA 105.98, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(COC(=O)CNC(=O)c2cccc(C)c2)NC(=O)NC1C
InChIKey: FTRBHLNSZRPRMJ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 389.41, ALogP 0.79, HBA 6, HBD 3, PSA 122.83, QED 0.59
Compound (SMILES): COc1cc(/C=C/CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)ccc1O
InChIKey: YYXREBRYNQVUEK-SNAWJCMRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.55, ALogP 4.19, HBA 5, HBD 1, PSA 62.24, QED 0.71
Compound (SMILES): CCc1ccc(CNC(=O)c2ccc3nc(C(C)C)oc3c2)cc1
InChIKey: XFYPJHCQKZWGRG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 322.41, ALogP 4.44, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): Cc1ccc(C)c(NC(=O)N(C)CCc2c(C)nn(C)c2C)c1
InChIKey: FHKIINXRVZQZOG-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 314.43, ALogP 3.36, HBA 3, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): COc1cccc(Cc2nc3ccccc3nc2SCC(=O)N2CCCc3ccccc32)c1
InChIKey: NDPRPARBMXAYCV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 455.58, ALogP 5.3, HBA 5, HBD 0, PSA 55.32, QED 0.37
Compound (SMILES): CN(C(=O)COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: PFDPHWSGKDFSHQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 521.57, ALogP 1.4, HBA 8, HBD 3, PSA 156.59, QED 0.38
Compound (SMILES): CC[C@@H]1[C@H]2CCCC(=O)N3CC[C@@H](C[C@@H]1Nc1ccccc1)[C@@H]23
InChIKey: WDYBNUDBPKGZLO-ANSOJVFESA-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 312.46, ALogP 3.91, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O[C@H](CNc1ccccn1)c1ccccc1
InChIKey: ZEAJXCPGHPJVNP-GFCCVEGCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 214.27, ALogP 2.23, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)C(=O)c3ccccc32)c(OC)c1
InChIKey: JXUOLVPYPQKQCI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.34, ALogP 1.87, HBA 5, HBD 1, PSA 84.94, QED 0.84
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(-c4ccccc4)c3n2)CC1
InChIKey: AIFJFSSAFFWSLK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.47, ALogP 2.59, HBA 7, HBD 0, PSA 67.15, QED 0.53
Compound (SMILES): COC(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIKey: XDOXZFXJIASILF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 316.38, ALogP 2.34, HBA 5, HBD 1, PSA 72.05, QED 0.53
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cc(C3CC3)nc3ccccc23)c(=O)n(C)c1=O
InChIKey: OPRYGESYLWZJDH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.41, ALogP 1.13, HBA 9, HBD 1, PSA 126.28, QED 0.5
Compound (SMILES): CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-LGVQOGFTSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): COc1cccc(-c2nc(NCc3ccccc3OC)c3ccccc3n2)c1
InChIKey: OSGUEGDQTDXPKW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 371.44, ALogP 4.93, HBA 5, HBD 1, PSA 56.27, QED 0.52
Compound (SMILES): COCCNc1cc(-c2ccccc2C(F)(F)F)ncn1
InChIKey: IXQKZCOJHMAWCF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.28, ALogP 3.22, HBA 4, HBD 1, PSA 47.04, QED 0.86
Compound (SMILES): C[C@@H](CCCCC(=O)Nc1ccc(C(F)(F)F)cc1)NCCc1c[nH]cn1
InChIKey: PMKJGGBYYNEYPA-AWEZNQCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.43, ALogP 4.15, HBA 3, HBD 3, PSA 69.81, QED 0.54
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(Nc3ccccc3)nc21
InChIKey: MLESQNFIZRJSHS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.47, ALogP 3.36, HBA 7, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccco4)c(=O)c3c2)c1
InChIKey: ISALGMVRJMVITH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 451.5, ALogP 3.47, HBA 5, HBD 3, PSA 121.27, QED 0.41
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1
InChIKey: OWRGXZDIORYMBE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.89, ALogP 2.91, HBA 7, HBD 1, PSA 75.94, QED 0.55
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCN(C)CC3)nc21
InChIKey: OULPTUVOUOAQOG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.43, ALogP 1.53, HBA 8, HBD 0, PSA 76.38, QED 0.62
Compound (SMILES): CNc1nc(-c2ccccc2OC)nc2ccccc12
InChIKey: ABOZLLKCFJXVMC-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 265.32, ALogP 3.35, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3ccc(F)cc3)n2)cc1OC
InChIKey: DGFAATACAXDBFQ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 2.53, HBA 7, HBD 1, PSA 96.44, QED 0.73
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2c(C)noc2C)n1
InChIKey: OZUUSWCXRCQDCO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.36, ALogP 3.37, HBA 6, HBD 1, PSA 73.07, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(-c3ccc(OC)cc3)c2=O)cc1
InChIKey: TWEGSPCKMWYBRO-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.48, ALogP 2.7, HBA 9, HBD 0, PSA 91.6, QED 0.46
Compound (SMILES): COc1cccc(-c2nccc(NCc3ccc(OC)cc3OC)n2)c1
InChIKey: RULIAUGJMVIUMH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 351.41, ALogP 3.78, HBA 6, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: KFEGGEZCDJISLX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.42, ALogP 4.65, HBA 6, HBD 1, PSA 65.5, QED 0.54
Compound (SMILES): Clc1ccc([C@@H](OCCN2CCCCC2)c2ccccc2)cc1
InChIKey: FLNXBVJLPJNOSI-FQEVSTJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 329.87, ALogP 4.93, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)Cc4ccc(OC)c(OC)c4)ccc3o2)cc1
InChIKey: RUKFQFDSWPNHGL-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 418.45, ALogP 4.7, HBA 6, HBD 1, PSA 82.82, QED 0.47
Compound (SMILES): COc1ccccc1-c1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: RKHOJSWKFZTTDY-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.41, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(N(C)CCN(C)C)nc(C)nc21
InChIKey: IDJRTZJCQYFJPZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.48, ALogP 3.35, HBA 6, HBD 0, PSA 50.08, QED 0.64
Compound (SMILES): CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(Cc3cccs3)c2n1
InChIKey: TUPWFVFRYATKPP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 393.47, ALogP 3.4, HBA 8, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): Cc1ccccc1-c1cncnc1Nc1ccc(F)cc1
InChIKey: GIKLRPNWNVRYCM-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 279.32, ALogP 4.33, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): NCCSC(c1ccccc1)c1ccccc1
InChIKey: BIPNUYXEYOEPHN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to wild type human DAT expressed in African green monkey COS7 cells assessed as inhibition of [3H]-dopamine uptake after 5 mins by beta-scintillation counting analysis
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 243.38, ALogP 3.47, HBA 2, HBD 1, PSA 26.02, QED 0.87
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3ccc(N(C)C)cc3)n2)c1
InChIKey: YYQXZVCFNZYUTP-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 318.42, ALogP 4.13, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): CN(C)c1ccc(-c2cncnc2NCc2ccccc2)cc1
InChIKey: KJTCWKIAAMODEN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.4, ALogP 3.82, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CCN(c1ncccn1)CC2
InChIKey: QPEDBQWOWYRXQR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.43, ALogP 3.14, HBA 4, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1
InChIKey: NBBKDVBHIMTHOJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.79, ALogP 4.36, HBA 1, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: LBOPIIHJEOQHKK-GOSISDBHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.45, ALogP 3.78, HBA 7, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCF)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: ILAMTDAWZKCEEX-RQFJBILSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 561.63, ALogP 4.4, HBA 5, HBD 0, PSA 71.85, QED 0.4
Compound (SMILES): CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1
InChIKey: ANNZORYTWNLPMI-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.53, ALogP 3.41, HBA 8, HBD 1, PSA 95.34, QED 0.4
Compound (SMILES): Br.c1ccc2oc(SCc3cn4ccsc4n3)nc2c1
InChIKey: UTIUQVVXXKIAHM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.37, ALogP 3.83, HBA 6, HBD 0, PSA 43.33, QED 0.54
Compound (SMILES): CC(=O)O.Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
InChIKey: NIOHNDKHQHVLKA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 518.56, ALogP 6.38, HBA 8, HBD 6, PSA 155.52, QED 0.13
Compound (SMILES): CC(=O)SC[C@@H](Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
InChIKey: ODUOJXZPIYUATO-LJQANCHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 385.49, ALogP 2.98, HBA 5, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC3CCCC3)Cc3ccco3)cc12
InChIKey: AQCZWYSTQIBSNI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.58, ALogP 4.69, HBA 6, HBD 1, PSA 80.37, QED 0.43
Compound (SMILES): CCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIKey: UFAHZIUFPNSHSL-MRVPVSSYSA-O
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 218.27, ALogP 0.49, HBA 3, HBD 1, PSA 63.6, QED 0.52
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12.O=C(O)/C=C\C(=O)O
InChIKey: CPDDZSSEAVLMRY-FEQFWAPWSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: PDSP Secondary Binding target: ADRA1B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2613.36 nM (pChEMBL 5.579999923706055)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): C[N+]1(C)CCc2cc3c(cc2[C@@H]1[C@@H]1C(=O)Oc2c1ccc1c2OCO1)OCO3
InChIKey: FFNIPKIPVXYTNA-QZTJIDSGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.39, ALogP 2.52, HBA 6, HBD 0, PSA 63.22, QED 0.43
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2CCCN2[C@@H]3C(=O)c2ccccc2)cc1
InChIKey: OMZRRIFLLAJNSQ-YGFFAISXSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.44, ALogP 2.83, HBA 4, HBD 0, PSA 57.69, QED 0.61
Compound (SMILES): CC1CCN(c2ccccc2NC(=S)NC(=O)c2cccs2)CC1
InChIKey: WNIGTOIARPHNCO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.52, ALogP 4.11, HBA 4, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): O=C(COc1ccc(Br)cc1)N1CCC(c2ccccc2)C1
InChIKey: MUYGBBOWNZCBDV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 360.25, ALogP 3.84, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1C(=O)C(Br)CC2
InChIKey: ZMLQJFAUSITVCF-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.16, ALogP 2.47, HBA 4, HBD 0, PSA 47.78, QED 0.76
Compound (SMILES): COCCNc1ncnc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc12
InChIKey: VKBIJCSJYZKBIH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.45, ALogP 2.73, HBA 6, HBD 2, PSA 93.21, QED 0.62
Compound (SMILES): O=C(Nc1ccc2sccc2c1)c1ccc(Cl)s1
InChIKey: KXYHGNKHUGEKJC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 293.8, ALogP 4.87, HBA 3, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): CC(=O)OC1CC2C(C)(C)C(O)C=C[C@@]2(C)C2CC[C@]3(C)C(=CC(=O)OC3c3ccoc3)[C@]12C
InChIKey: YIEIZLQDUWWSED-DOLNDBMESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 468.59, ALogP 5.14, HBA 6, HBD 1, PSA 85.97, QED 0.48
Compound (SMILES): CCN(CCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)c1cccc(C)c1
InChIKey: FVGISKBHCGKLHX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.5, ALogP 2.63, HBA 6, HBD 1, PSA 84.55, QED 0.58
Compound (SMILES): Brc1ccc(C2=CC(c3cccs3)n3ncnc3N2)cc1
InChIKey: AOAHDGBJFGWFBD-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 359.25, ALogP 4.16, HBA 5, HBD 1, PSA 42.74, QED 0.75
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(S)=Nc3ccccc3)c2c1
InChIKey: HYDNBFPCWFADEW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 435.62, ALogP 6.21, HBA 3, HBD 2, PSA 40.62, QED 0.21
Compound (SMILES): COc1ccc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1OC
InChIKey: FJHSDGISPUKBLU-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 457.49, ALogP 3.76, HBA 8, HBD 2, PSA 117.43, QED 0.38