lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(c2ccc(OCC#N)cc2)C=C(c2ccc(OCC#N)cc2)n2nc(C(F)(F)F)nc2N1
InChIKey: AKWKHHRATGQWBD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 466.42, ALogP 4.33, HBA 8, HBD 1, PSA 108.78, QED 0.58
Compound (SMILES): COc1ccc(CCNCC(O)Cn2c3ccccc3c3ccccc32)cc1OC
InChIKey: JDEYWFJUEBINPN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.51, ALogP 4, HBA 5, HBD 2, PSA 55.65, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(C(=S)NC(=O)c2nn(C)cc2Br)CC1
InChIKey: NXLXETAEGNHPEC-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 404.29, ALogP 0.97, HBA 6, HBD 1, PSA 79.7, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc(=S)c3c(n2CCN2CCOCC2)CC(C)(C)OC3)cc1
InChIKey: SDRLKLGMTGXZGN-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.56, ALogP 3.77, HBA 6, HBD 0, PSA 39.52, QED 0.73
Compound (SMILES): CC1CCN(C(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: DNQYAIZVQZKJTP-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 416.52, ALogP 3.2, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): C=CCn1c(S)nnc1-c1csc2ccccc12
InChIKey: SZKCWDGVAHFHQH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.39, ALogP 3.63, HBA 5, HBD 1, PSA 30.71, QED 0.58
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)NCC2CCCO2)cc1
InChIKey: SKHCAMCCAHLQMR-RMKNXTFCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.36, ALogP 1.55, HBA 5, HBD 1, PSA 73.86, QED 0.61
Compound (SMILES): Cc1noc(C)c1COC(=O)COc1cccc2c1OC(C)(C)C2
InChIKey: OFGXXPCFTCBXHQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.37, ALogP 3.13, HBA 6, HBD 0, PSA 70.79, QED 0.78
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)c1ccc(-c2ccccc2)cc1
InChIKey: YPORVNUBXFZMNV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 342.23, ALogP 5.91, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): CCO[C@H]1OC(C(N)=O)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO
InChIKey: LPMHBDFMIOJNJD-HKMRUAMVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.41, ALogP 2.03, HBA 6, HBD 2, PSA 111.99, QED 0.77
Compound (SMILES): O=C(CCSc1ccc(F)cc1)Nc1ccc(-n2cnnn2)cc1
InChIKey: CRBJWYBWYYKQBO-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 343.39, ALogP 2.92, HBA 6, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): O=C(O)CNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1
InChIKey: DNNDEXPKQITMCB-WQLSENKSSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.29, ALogP 1.16, HBA 6, HBD 3, PSA 151.78, QED 0.38
Compound (SMILES): Cc1ccc(C)c(NC(S)=NNC(=O)c2csc(C)c2)c1
InChIKey: XEEAXDYPKDUAAN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.46, ALogP 3.72, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): COc1cc(-c2nc(C(F)(F)F)c(OC)o2)cc(OC)c1OC
InChIKey: ZIPJQDDBUWWFOQ-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 333.26, ALogP 3.39, HBA 6, HBD 0, PSA 62.95, QED 0.84
Compound (SMILES): COc1ccc(OC)c(Nc2nc(C)nc3c2oc2ccccc23)c1
InChIKey: JSKYOXFPYNVQHW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 335.36, ALogP 4.45, HBA 6, HBD 1, PSA 69.41, QED 0.59
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)C(=O)NCc1ccccc1
InChIKey: DVOPINUHWGSMQV-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 327.34, ALogP 0.77, HBA 4, HBD 3, PSA 96.53, QED 0.57
Compound (SMILES): O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1ccc(O)cc1O
InChIKey: CMDWBBUODKESQD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.37, ALogP 2.68, HBA 8, HBD 2, PSA 101.13, QED 0.54
Compound (SMILES): CC[C@@H](C(=O)n1nc(C)cc1C)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIKey: JVUYHCWLWITAIL-FGZHOGPDSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.55, ALogP 4.19, HBA 5, HBD 1, PSA 81.06, QED 0.62
Compound (SMILES): CC(C)NC(=O)CSc1nc(Cc2cccs2)nc2ccccc12
InChIKey: BBZZVTBSAXHVBU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.5, ALogP 3.9, HBA 5, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)NCc2ccco2)n1CC(C)C
InChIKey: XIIKUMZDXSPEEJ-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 374.47, ALogP 3.5, HBA 7, HBD 1, PSA 86.09, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(=O)n(CCOC)c(=S)[nH]c2c1
InChIKey: NFCYVAGGISJWAR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.43, ALogP 2.19, HBA 5, HBD 1, PSA 67.33, QED 0.82
Compound (SMILES): Sc1nnc(Cc2cccs2)n1-c1cccc2ccccc12
InChIKey: CIAWZFRNTQMRGJ-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 323.45, ALogP 4.36, HBA 5, HBD 1, PSA 30.71, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2ccc(-c3cnc4ccccc4n3)cc2)cc1C
InChIKey: WNVAJYOQNPKIIF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 396.45, ALogP 4.95, HBA 5, HBD 0, PSA 69.15, QED 0.35
Compound (SMILES): Cc1nc(-c2ccc(C(=O)N3CCCC3)cc2)cs1
InChIKey: PWKRWLDLIVJEEO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.37, ALogP 3.35, HBA 3, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): O=C(NCc1ccco1)c1cc(Cl)nc(Cl)c1
InChIKey: MMCREJRYHQJUGH-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 271.1, ALogP 2.91, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): FC(F)(F)c1ccc(CSc2nccn2-c2ccccc2)cc1
InChIKey: BLFXIQOXFXUXCT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.37, ALogP 5.18, HBA 3, HBD 0, PSA 17.82, QED 0.61
Compound (SMILES): O=C(COc1ccccc1)NCC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: MDJXVGMGVCVGHK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.48, ALogP 1.89, HBA 6, HBD 3, PSA 126.74, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1cccnc1
InChIKey: FSCXVFQUEGRJLW-VMPITWQZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.69, ALogP 3.63, HBA 2, HBD 0, PSA 29.96, QED 0.61
Compound (SMILES): CCn1cnc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc21
InChIKey: BWRLFAVXHFYLJO-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 315.4, ALogP 3.17, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): CCCCCC(=O)Nc1sc(C)c(C)c1C#N
InChIKey: JNEWXVRBTVUKLJ-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 250.37, ALogP 3.76, HBA 3, HBD 1, PSA 52.89, QED 0.81
Compound (SMILES): NNC(=O)c1cc(O)c(O)c(O)c1
InChIKey: FBCVSPDPLQWYJV-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 184.15, ALogP -0.59, HBA 5, HBD 5, PSA 115.81, QED 0.17
Compound (SMILES): Cc1cc(C)cc(N2C(=O)C3NN=C(C(=O)OCc4ccccc4)C3C2=O)c1
InChIKey: ZAZODCXQQOXADI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 1.86, HBA 6, HBD 1, PSA 88.07, QED 0.65
Compound (SMILES): O=C(c1cccc(Oc2c(Cl)cccc2[N+](=O)[O-])c1)N1CCCCC1
InChIKey: INKHCEQTAQTFEJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.8, ALogP 4.67, HBA 4, HBD 0, PSA 72.68, QED 0.59
Compound (SMILES): CCOC(=O)Cn1nnnc1CN(CCc1ccccc1)Cc1cc2cc(CC)ccc2nc1O
InChIKey: VXBHOLSWYDIIOD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.57, ALogP 3.3, HBA 9, HBD 1, PSA 106.26, QED 0.33
Compound (SMILES): COc1ccc2cc(C(=O)CCC(=O)O)ccc2c1
InChIKey: YZMQJAKSFUZRNH-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 258.27, ALogP 2.9, HBA 3, HBD 1, PSA 63.6, QED 0.84
Compound (SMILES): COc1ccc(C(c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: LDUYFILRMTVKOD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  2660 nM (pChEMBL 5.574999809265137)
Descriptors: MW 458.54, ALogP 3.78, HBA 7, HBD 0, PSA 59.31, QED 0.42
Compound (SMILES): CCOC(=O)c1c(NC(=O)/C=C/c2ccc3c(c2)OCO3)sc(C)c1CC
InChIKey: MUSIUABUSKETPW-VQHVLOKHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.46, ALogP 4.18, HBA 6, HBD 1, PSA 73.86, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(COC(=O)CNC(=O)CNC(=O)c2ccc(OC)cc2)o1
InChIKey: UCMHWLGXLQFWOB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 418.4, ALogP 1.05, HBA 8, HBD 2, PSA 133.17, QED 0.55
Compound (SMILES): O=C(NCCc1nnc2ccccn12)c1cccs1
InChIKey: QJIPEVOVKNACJR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 272.33, ALogP 1.76, HBA 5, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): COCCn1nnnc1C(c1cc2cccc(C)c2nc1O)N1CCN(c2ccccc2F)CC1
InChIKey: GCYNZACHSPMZKD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.54, ALogP 2.93, HBA 9, HBD 1, PSA 92.43, QED 0.43
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2cccc(OC)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: IPTAUKAMXIUPIY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.52, ALogP 3.53, HBA 7, HBD 1, PSA 110.97, QED 0.52
Compound (SMILES): COc1ccc(OC)c(-n2cnc3cc(C(=O)O)ccc32)c1
InChIKey: QMADMVRXHYGRER-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 298.3, ALogP 2.74, HBA 5, HBD 1, PSA 73.58, QED 0.8
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)N(C)c3cccc(C)c3)n2)cc1
InChIKey: XLEGZCHXJOZSHG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.41, ALogP 3.65, HBA 5, HBD 0, PSA 68.46, QED 0.68
Compound (SMILES): CCc1ccc(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1
InChIKey: QLDOXQQGAKMVRP-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 310.31, ALogP 4.01, HBA 5, HBD 1, PSA 85.38, QED 0.45
Compound (SMILES): CCc1cc(C(=O)Cc2ccc(F)cc2)c(O)cc1O
InChIKey: UXNPREOAQGSYKG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.29, ALogP 3.22, HBA 3, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1
InChIKey: DCCWNYJXGNAWRL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 inhibitors: cell-based high throughput assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1310, 1263, 862, 1303 ]
Measurement: IC50 = 16480 nM (pChEMBL 4.78000020980835)
Descriptors: MW 418.95, ALogP 4.55, HBA 4, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): CCOc1ccccc1N(C)C(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O
InChIKey: XOPNQMTXDCSLQM-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 518.66, ALogP 3.25, HBA 8, HBD 0, PSA 101.81, QED 0.48
Compound (SMILES): O=C1NCCN=C1/C=C(\O)c1ccc(Br)cc1
InChIKey: XXYVHGZTZOANBU-XFFZJAGNSA-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 295.14, ALogP 1.92, HBA 3, HBD 2, PSA 61.69, QED 0.82
Compound (SMILES): O=C(OCc1cc(Cl)ccc1OC(F)F)c1ccc([N+](=O)[O-])o1
InChIKey: DQUYKMGTORXLTK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.66, ALogP 3.8, HBA 6, HBD 0, PSA 91.81, QED 0.45
Compound (SMILES): CC(=O)NC1=C(Nc2ccc(N(C)C)cc2)C(=O)c2ccccc2C1=O
InChIKey: KAJBCQTZGNCAND-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 349.39, ALogP 2.59, HBA 5, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1
InChIKey: CAMIZEHKPUFZKX-UHFFFAOYSA-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  52219 nM (pChEMBL 4.2820000648498535)
Descriptors: MW 305.36, ALogP 2.21, HBA 6, HBD 1, PSA 78.62, QED 0.85
Compound (SMILES): CSc1nc2ccc(NC(=O)c3c(F)cccc3F)cc2s1
InChIKey: ZCZZNKIIZWQCHK-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 336.39, ALogP 4.55, HBA 4, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): Cc1cc2cc(C=O)c(Cl)nc2cc1C
InChIKey: MRKMNOLGKUJUSJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 219.67, ALogP 3.32, HBA 2, HBD 0, PSA 29.96, QED 0.54
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)NC1CCCc2ccccc21
InChIKey: MVABDODDEINGAW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.5, ALogP 4.56, HBA 6, HBD 2, PSA 110.57, QED 0.29
Compound (SMILES): Nc1ccc(Cl)cc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1
InChIKey: YZQBKHSSBPICQR-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 346.79, ALogP 0.38, HBA 6, HBD 2, PSA 115.56, QED 0.6
Compound (SMILES): OC(COc1ccc2ccccc2c1Br)Cn1cnc(-c2ccccc2)c1
InChIKey: VMQNHFMOHARIMT-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5712 nM (pChEMBL 5.239999771118164)
Descriptors: MW 423.31, ALogP 4.91, HBA 4, HBD 1, PSA 47.28, QED 0.48
Compound (SMILES): ON(CCc1ccccn1)Cc1ccccc1
InChIKey: XESWVOYQVZPHKK-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 228.3, ALogP 2.52, HBA 3, HBD 1, PSA 36.36, QED 0.8
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Oc1cccc2cccnc12
InChIKey: SWSSBWPHRGOYKW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.74, ALogP 4.04, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)n2nnc3ccccc32)cc1
InChIKey: VUWARVVMIAAMOY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.34, ALogP 2.86, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): C=CC(=O)N1C(=O)c2ccccc2S1(=O)=O
InChIKey: FNULLAUTINORCH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 237.24, ALogP 0.54, HBA 4, HBD 0, PSA 71.52, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(C(=S)NC(=O)c2cncc(Br)c2)CC1
InChIKey: HQWLQMUECXIKCW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.29, ALogP 1.63, HBA 5, HBD 1, PSA 74.77, QED 0.76
Compound (SMILES): COc1cccc([C@H]2Oc3ccc(OC)cc3/C(=N\O[C@@H](C)c3cn([C@H](CO)Cc4ccccc4)nn3)[C@@H]2O)c1
InChIKey: WUZCQWGJCAFCNP-OWFNJGNJSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 544.61, ALogP 4.05, HBA 10, HBD 2, PSA 120.45, QED 0.29
Compound (SMILES): CCCCN(CC)CCNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1
InChIKey: MGZQBFIKMRBTMI-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 399.56, ALogP 4.09, HBA 5, HBD 1, PSA 54.34, QED 0.59
Compound (SMILES): COc1ccccc1-n1c(O)cc(=O)nc1SCC(=O)Nc1ccc(C)cc1
InChIKey: JSLNRTHXUFBLGR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.46, ALogP 2.99, HBA 7, HBD 2, PSA 93.45, QED 0.49
Compound (SMILES): Cc1cc(C)n2nc(C(=O)Nc3ccc4c(c3)OCO4)nc2n1
InChIKey: SYUZODGKJTZKHP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.3, ALogP 1.72, HBA 7, HBD 1, PSA 90.64, QED 0.77
Compound (SMILES): COCCNC(=O)c1sc2nc(-c3ccccc3)cn2c1C
InChIKey: STMKVKNLRVBZLL-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.4, ALogP 2.75, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): CCCc1nc2sc3c(c2c(=O)n1NC(=O)c1ccco1)CC(C)(C)OC3
InChIKey: GBIJWJNEGUUTDX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.46, ALogP 3.24, HBA 7, HBD 1, PSA 86.36, QED 0.74
Compound (SMILES): COc1ccc(Nc2c3c(nc4ccc(NC(=O)/C=C/c5cc(OC)c(OC)c(OC)c5)cc24)CCCC3)cc1OC
InChIKey: XHJLUGRZQJCBHT-XNTDXEJSSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 569.66, ALogP 6.55, HBA 8, HBD 2, PSA 100.17, QED 0.21
Compound (SMILES): Cc1ccc(SCN2CCCCC2)cc1.O=C(Cl)c1ccc([N+](=O)[O-])cc1
InChIKey: FJHZCTHZJUERHJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.94
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=O)COc3ccc4ccccc4c3)CC2)cc(OC)c1OC
InChIKey: GIUFEZFBHMLWEW-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.52, ALogP 3.23, HBA 6, HBD 0, PSA 77.54, QED 0.53
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)N(C)C)cc1
InChIKey: QAODNASOOKMGMA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 405.52, ALogP 1.98, HBA 5, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): COc1ccc2c(c1)-c1nc(N)sc1CC2
InChIKey: VJJQBKMQAKBKDC-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 232.31, ALogP 2.5, HBA 4, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)c1
InChIKey: PZSATOPKSOJZDO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 517.61, ALogP 4.66, HBA 5, HBD 2, PSA 108.72, QED 0.34
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1
InChIKey: WXEQXKIVKNSZRD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 469.53, ALogP 5.06, HBA 6, HBD 0, PSA 64.55, QED 0.42
Compound (SMILES): CC1(C)CCCC2=C1CC1C(=O)N(c3ccccc3)C(=O)C1C2
InChIKey: HUIBWWOGCNJTFS-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 309.41, ALogP 4.09, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): COCCN(C(=O)CCCC(=O)Nc1ccccn1)C(C(=O)NC1CCCCC1)c1ccc(C)cc1
InChIKey: MLYSZFKYFZAMJG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 494.64, ALogP 4.16, HBA 5, HBD 2, PSA 100.63, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)COc2nc(N(C)C)nc(N(C)C)n2)cc1
InChIKey: IJCSPQRHUXNEIU-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 346.39, ALogP 1.03, HBA 8, HBD 1, PSA 92.71, QED 0.79
Compound (SMILES): CCOC(=O)/C(=C\c1cccnc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1
InChIKey: MSNVTPVXNQSCLH-UNOMPAQXSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 3085.28 nM (pChEMBL 5.510000228881836)
Descriptors: MW 420.49, ALogP 4.92, HBA 7, HBD 1, PSA 85.36, QED 0.18
Compound (SMILES): CCN(C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)C1CCS(=O)(=O)C1
InChIKey: JFLMIPBPOKEBOC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 485.48, ALogP 3.04, HBA 7, HBD 1, PSA 105.67, QED 0.6
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: QZTLGLAWYOAVJC-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 487.62, ALogP 2.63, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)C1c1ccccn1
InChIKey: QLAJVSYJJIHOSR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.93, ALogP 4.05, HBA 5, HBD 1, PSA 73.74, QED 0.61
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3ccccc3F)ccc12
InChIKey: LQRQFQUFIWGJOH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.35, ALogP 2.8, HBA 6, HBD 1, PSA 94.84, QED 0.52
Compound (SMILES): O=C1N=C(c2ccccc2)S/C1=C\c1cccs1
InChIKey: NWASVBKZJPXEAH-XFXZXTDPSA-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 271.37, ALogP 3.81, HBA 3, HBD 0, PSA 29.43, QED 0.78
Compound (SMILES): c1ccc(C2C3=C(CCCC3)Nc3ncnn32)cc1
InChIKey: XHKLBOSRVAECEX-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.32, ALogP 3.12, HBA 4, HBD 1, PSA 42.74, QED 0.85
Compound (SMILES): COCCCNC(=O)CSc1c2c(nc3ccc(Cl)cc13)CCCC2
InChIKey: GUQKTNXMYXOIIZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.93, ALogP 4.01, HBA 4, HBD 1, PSA 51.22, QED 0.58
Compound (SMILES): CCn1nc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2c1=O
InChIKey: OOZXWMSAPOOBPM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.44, ALogP 3, HBA 6, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): Cc1nonc1C1CCCN1Cc1nc(-c2ccccc2Cl)oc1C
InChIKey: IDDKESXVQSMSOA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.83, ALogP 4.33, HBA 6, HBD 0, PSA 68.19, QED 0.69