lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)cc1
InChIKey: WFRDVSVQUZSZAY-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 424.51, ALogP 4.44, HBA 7, HBD 2, PSA 101.05, QED 0.44
Compound (SMILES): CNc1ncncc1-c1ccccc1OC
InChIKey: NCGWBRDEOISNJZ-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 215.26, ALogP 2.19, HBA 4, HBD 1, PSA 47.04, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cccnc3)no2)cc1OC
InChIKey: UAIKQYGGEYNLIZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 325.32, ALogP 3.01, HBA 6, HBD 1, PSA 86.48, QED 0.78
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1
InChIKey: VXZMELIKRQWSBH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 297.42, ALogP 3.04, HBA 3, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1
InChIKey: WMQKVXGIPAPYSQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.37, ALogP 2.81, HBA 8, HBD 1, PSA 92.71, QED 0.56
Compound (SMILES): COC(=O)[C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: BAMUTUDTGCUMSF-SONWIMMPSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 419.46, ALogP 4.45, HBA 3, HBD 1, PSA 55.4, QED 0.45
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CCC(=O)N2CC(C)Oc3ccccc32)CC1
InChIKey: PZYQXHMRABYJLM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.48, ALogP 2.32, HBA 5, HBD 1, PSA 88.18, QED 0.82
Compound (SMILES): Cc1nnc(SCc2cc(=O)c3cccc(F)c3[nH]2)[nH]1
InChIKey: XLEVTBAJAPQHNG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.32, ALogP 2.39, HBA 4, HBD 2, PSA 74.43, QED 0.73
Compound (SMILES): Nc1ccccc1SC1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O
InChIKey: HYSYVOSMCOGGKQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 356.4, ALogP 2.46, HBA 6, HBD 1, PSA 81.86, QED 0.67
Compound (SMILES): COC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1=O
InChIKey: JAFKIOWKKFIFBK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 1.99, HBA 6, HBD 0, PSA 85.68, QED 0.75
Compound (SMILES): O=C(c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1)N1CCCCCC1
InChIKey: JMFHLDQOISHBPN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.23, ALogP 4.54, HBA 2, HBD 1, PSA 48.99, QED 0.8
Compound (SMILES): NC(CCC(=O)NCS(=O)(=O)O)C(=O)O
InChIKey: HCMBCMVOCRJSME-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.24, ALogP -1.86, HBA 5, HBD 4, PSA 146.79, QED 0.4
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1
InChIKey: YFMOVFMMGPQHLV-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 381.43, ALogP 2.38, HBA 5, HBD 1, PSA 71.11, QED 0.88
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: WUYZWCZJRUUDRG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.54, ALogP 3.23, HBA 8, HBD 2, PSA 127.08, QED 0.42
Compound (SMILES): COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(C(=O)O)c1
InChIKey: RZMQFHPIJAKKLT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 380.43, ALogP 3.67, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): N#Cc1cc2ccccc2nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: JYROFZXQWLDZEN-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 452.56, ALogP 3.62, HBA 6, HBD 1, PSA 103.16, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc3ccccn3c2Nc2ccccc2)o1
InChIKey: AZESAEVPZQWQQN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.34, ALogP 4.65, HBA 4, HBD 1, PSA 42.47, QED 0.6
Compound (SMILES): O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQBMWEYFKNVACH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 788.66, ALogP -4.89, HBA 22, HBD 14, PSA 368.81, QED 0.09
Compound (SMILES): COc1ccc(CCN(C)CCC(=O)Nc2cc(C)ccc2C)cc1OC
InChIKey: HNJHNQNQFOADIN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.49, ALogP 3.82, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(CSc2nc(-c3ccccc3)ccc2C#N)OC(N)=C(C#N)C1c1cccnc1
InChIKey: SQXYWOYSDBYNHN-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 495.56, ALogP 4.43, HBA 9, HBD 1, PSA 134.91, QED 0.37
Compound (SMILES): CCOC(=O)CCSc1cc(C)c2ccccc2n1
InChIKey: AGGDPZKHTAOJPC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 275.37, ALogP 3.59, HBA 4, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIKey: JSQPGGPPWYPNJG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.36, ALogP 2.24, HBA 7, HBD 1, PSA 128.08, QED 0.43
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(C)nc(-c3ccccc3O)n2)cc1
InChIKey: OQFBKYDAAJGQJA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.39, ALogP 4.08, HBA 6, HBD 2, PSA 84.34, QED 0.68
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C2(OC1c1ccccc1C)C(=O)c1ccccc1C2=O
InChIKey: SHZLIYLKFPWZHZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 406.39, ALogP 2.53, HBA 7, HBD 0, PSA 95.97, QED 0.57
Compound (SMILES): O=C(Nc1cccs1)N1CCN(c2ncccn2)CC1
InChIKey: RKSKZPWGNXGYPE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 289.36, ALogP 1.89, HBA 5, HBD 1, PSA 61.36, QED 0.92
Compound (SMILES): COCc1cc(C)nc(N2CCN(Cc3ccccc3)CC2)c1C#N
InChIKey: FSGFUCJZOPKFFM-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 336.44, ALogP 2.73, HBA 5, HBD 0, PSA 52.39, QED 0.84
Compound (SMILES): Cc1ccc2cc(NC(=O)Cc3ccccc3)ccc2n1
InChIKey: CVMLPNIZSUHLBT-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 276.34, ALogP 3.72, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1
InChIKey: GLRNHRGZDORCQX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 503.02, ALogP 3.69, HBA 5, HBD 2, PSA 104.39, QED 0.53
Compound (SMILES): O=C(NCc1ccc2c(c1)CCN2C(=O)c1ccccc1)c1ccc(Br)o1
InChIKey: NKXTVUWJUFBIMR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.28, ALogP 4.18, HBA 3, HBD 1, PSA 62.55, QED 0.68
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1cncc(Br)c1
InChIKey: BKJJXWSDOQNYCR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.12, ALogP 3, HBA 4, HBD 1, PSA 85.13, QED 0.7
Compound (SMILES): CCOC(=O)c1ccc(Nc2nc(C(=O)OCC)nc3ccccc23)cc1
InChIKey: SJNMMVLVXJMMGZ-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 365.39, ALogP 3.73, HBA 7, HBD 1, PSA 90.41, QED 0.67
Compound (SMILES): CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2OC)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
InChIKey: CFASDUOKNNDYAT-PFQKEVSBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 534.61, ALogP 3, HBA 9, HBD 2, PSA 146.33, QED 0.25
Compound (SMILES): c1ccc(Cc2nnc(-c3ccccc3)o2)cc1
InChIKey: YLDZBWPHDSLHFF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 236.27, ALogP 3.33, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): CCC(=O)Nc1nnc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)s1
InChIKey: YWSINDKDXWZJJY-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 395.51, ALogP 4.43, HBA 6, HBD 1, PSA 71.95, QED 0.3
Compound (SMILES): Br.CCCn1c(=N)n(CC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: RUHFBOJHDMGOCN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.26, ALogP 4.52, HBA 4, HBD 1, PSA 50.78, QED 0.67
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)c2csc(C)c2)c1
InChIKey: CDVVPAZWOVIUFY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.43, ALogP 3.41, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): CN(Cc1nccn1C)C(=O)CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1
InChIKey: KHZSMXCVJGJEQM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.54, ALogP 2.56, HBA 6, HBD 1, PSA 79.7, QED 0.57
Compound (SMILES): O=C(CSc1[nH]cnc2nncc1-2)Nc1cccc(Oc2ccccc2)c1
InChIKey: JNXQQEHXDWYWKU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.43, ALogP 3.83, HBA 6, HBD 2, PSA 92.79, QED 0.39
Compound (SMILES): C=CCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1C
InChIKey: QKGSMWXGEAPHLC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.51, ALogP 3.25, HBA 7, HBD 0, PSA 111.75, QED 0.25
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C1/C(=O)N=C(N)N1C
InChIKey: HZXMZMDTBYMQOF-UITAMQMPSA-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 291.31, ALogP 0.84, HBA 6, HBD 1, PSA 86.38, QED 0.83
Compound (SMILES): COc1cc(CN(C)C(C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)ccc1OC(F)F
InChIKey: HNZJOXPOTZEPRX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.83, ALogP 4.32, HBA 6, HBD 1, PSA 93.94, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)n2nc(-c3cccnc3)nc2N)cc1
InChIKey: BIEYFOHSWAIQDF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.92, HBA 6, HBD 1, PSA 86.69, QED 0.77
Compound (SMILES): Cc1ccn2c(=O)nc(SCc3cccc(C(F)(F)F)c3)nc2c1
InChIKey: BMRVCZWRJSPVIR-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.35, ALogP 3.71, HBA 5, HBD 0, PSA 47.26, QED 0.68
Compound (SMILES): Nc1ccc2oc(-c3ccccc3Cl)nc2c1
InChIKey: SXJBTOIBTRGZPB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.68, ALogP 3.73, HBA 3, HBD 1, PSA 52.05, QED 0.66
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)c1
InChIKey: XAXFJJBRNBRHBO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 856, 736 ]
Measurement: IC50 = 3674 nM (pChEMBL 5.429999828338623)
Descriptors: MW 455.93, ALogP 4.22, HBA 8, HBD 1, PSA 91.16, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)NCC12C=CC(O1)C1C(=O)N(c3ccccc3)C(=O)C12
InChIKey: JWVOMBSRRJBJRP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.41, ALogP 1.66, HBA 4, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: PITVDYLNTHZLRC-RGEXLXHISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.57, ALogP 4.57, HBA 5, HBD 2, PSA 86.71, QED 0.45
Compound (SMILES): CC1CN(c2oc(-c3ccccc3Cl)nc2C#N)CC(C)O1
InChIKey: OSOOGEBEFMAUFB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.78, ALogP 3.48, HBA 5, HBD 0, PSA 62.29, QED 0.85
Compound (SMILES): O=C(NN=C1C2CC3CC(C2)CC1C3)c1cc(Cl)ccc1O
InChIKey: YWKGZAQUPKTFJL-MNDPQUGUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.8, ALogP 3.59, HBA 3, HBD 2, PSA 61.69, QED 0.82
Compound (SMILES): CC(C)(CO)NC(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1
InChIKey: SCTVCERZRAAIAG-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 358.83, ALogP 3.57, HBA 4, HBD 2, PSA 75.36, QED 0.73
Compound (SMILES): COCCNC(=O)c1ccccc1NC(=O)Nc1ccccc1
InChIKey: XOEHIXWEYSUUFW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.36, ALogP 2.71, HBA 3, HBD 3, PSA 79.46, QED 0.72
Compound (SMILES): CCCC/C=C/C(NC(=O)OCc1ccccc1Cl)c1ccccc1
InChIKey: CKYVNJQXLABTRZ-OVCLIPMQSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.88, ALogP 6.05, HBA 2, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): COc1cccc(/C=C2\SC(=O)N(CCC(=O)NNC(=O)c3cccc(Cl)c3)C2=O)c1
InChIKey: KINXKIISZXTKLJ-BOPFTXTBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.91, ALogP 3.24, HBA 6, HBD 2, PSA 104.81, QED 0.51
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(C(C)C)cc2)n1
InChIKey: UTMRRIDVCTYSGF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.4, ALogP 3.59, HBA 5, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: KMABZDZINDQXQD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.32, ALogP 4.03, HBA 5, HBD 1, PSA 94.36, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)c2cncc(Br)c2)cc1
InChIKey: AJZRSLVRFSCCIL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.13, ALogP 3.38, HBA 2, HBD 0, PSA 29.96, QED 0.79
Compound (SMILES): Cc1nc2ncnn2c(O)c1NC(=O)CC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: APFFQPXYRPBKOY-SWMGYEKMSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 341.42, ALogP 2.68, HBA 6, HBD 2, PSA 92.41, QED 0.9
Compound (SMILES): Cc1cccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1
InChIKey: SFEHZNOWCXYJQP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.43, ALogP 3.26, HBA 5, HBD 1, PSA 76.13, QED 0.79
Compound (SMILES): C[C@@H]1/C(=N/O)CC2C[C@@H]1C2(C)C
InChIKey: PLKZJFBLYSCGKF-DINJSILASA-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 167.25, ALogP 2.52, HBA 2, HBD 1, PSA 32.59, QED 0.44
Compound (SMILES): CCc1n[nH]c(C(=O)NC2CCCc3c2cnn3-c2cc(C)cc(C)c2)c1C
InChIKey: VEMDQVVRWMTTKP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.49, ALogP 3.89, HBA 4, HBD 2, PSA 75.6, QED 0.72
Compound (SMILES): Cc1cc(NCCO)nc(-n2nc(C)cc2C)n1
InChIKey: ZQONPFLBSYILMM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 247.3, ALogP 0.99, HBA 6, HBD 2, PSA 75.86, QED 0.84
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCC2)s1)c1ccccc1F
InChIKey: HYCJLZRELAKJSF-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 356.4, ALogP 1.71, HBA 6, HBD 1, PSA 92.26, QED 0.84
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCN1CCOCC1
InChIKey: ZEEUUZHQBCDFLP-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 376.84, ALogP 1.01, HBA 6, HBD 1, PSA 76.46, QED 0.81
Compound (SMILES): O=C(O)CN1CCN(Cc2ccccc2Cl)C1=O
InChIKey: KODFUXYJQJMYSO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.7, ALogP 1.66, HBA 2, HBD 1, PSA 60.85, QED 0.9
Compound (SMILES): O=C(NCCN1CCOCC1)C1CCN(Cc2ccccc2O)CC1
InChIKey: OJINZKNPDGJFEW-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 347.46, ALogP 1.05, HBA 5, HBD 2, PSA 65.04, QED 0.81
Compound (SMILES): O=C(Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O)NCC1CCCO1
InChIKey: JGJQJWVRSRYWCS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.83, ALogP 1.53, HBA 7, HBD 1, PSA 91.04, QED 0.72
Compound (SMILES): C=CCCC(=O)N1CCCC(Cc2cccc(Cl)c2)(C(=O)OCC)C1
InChIKey: MCUSBROGMVMAKB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.89, ALogP 4.02, HBA 3, HBD 0, PSA 46.61, QED 0.54
Compound (SMILES): COc1ccc(C)cc1N1C(=O)C(c2ccccc2)C(c2nc3ccccc3s2)=C1N
InChIKey: KTSWWPUFVKTTDE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.53, ALogP 5.07, HBA 5, HBD 1, PSA 68.45, QED 0.49
Compound (SMILES): Fc1cccc(-c2nnn3c2nc(Cl)c2ccccc23)c1
InChIKey: SFXLYSMIOXLDLY-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 298.71, ALogP 3.74, HBA 4, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): CC(C)C(=O)Nc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1
InChIKey: RTFNFEBDXWESKK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 332.43, ALogP 3.51, HBA 5, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): COc1ccc(CCNC(=O)CCc2cn(Cc3ccc(F)cc3)c3ccccc23)cc1OC
InChIKey: MUCCVDNPEFBQPU-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 460.55, ALogP 5.14, HBA 4, HBD 1, PSA 52.49, QED 0.36
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3cccc(F)c3)N2C1=O)NCCc1ccccc1
InChIKey: PXZLFQOAVJQKBY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 500.6, ALogP 4.86, HBA 5, HBD 1, PSA 74.13, QED 0.48
Compound (SMILES): COc1ccc(CNCc2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: IJSIMXFYANEECO-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 311.38, ALogP 2.18, HBA 5, HBD 1, PSA 48.19, QED 0.79
Compound (SMILES): COc1ccc(OCCOC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIKey: OQNWSDWPQNBEDZ-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 362.38, ALogP 1.48, HBA 6, HBD 1, PSA 94.17, QED 0.45
Compound (SMILES): CCN1C/C(=C\c2cccc(C)c2)c2nc3ccccc3c(C(=O)O)c2C1
InChIKey: DVZHBPQQXUJZQF-SFQUDFHCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 358.44, ALogP 4.62, HBA 3, HBD 1, PSA 53.43, QED 0.74
Compound (SMILES): Cc1ccccc1CNc1ccc(C(CC(N)=O)NC(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIKey: PBFPJSDKWGLMON-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 511.38, ALogP 4.62, HBA 5, HBD 3, PSA 127.36, QED 0.29
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(Nc3ccncc3)cc2)cc1
InChIKey: JSRRUKFZSFNXAC-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 304.35, ALogP 3.66, HBA 4, HBD 3, PSA 80.04, QED 0.64
Compound (SMILES): O=C(NC1=NCCS1)c1cc2ccccc2o1
InChIKey: ATOYVXMECOJVNS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 246.29, ALogP 2.27, HBA 4, HBD 1, PSA 54.6, QED 0.84
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1
InChIKey: HNMOLAMUIJQWKR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 499.64, ALogP 3.42, HBA 8, HBD 1, PSA 116.05, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCCCC2)cc1C
InChIKey: NFTHRRMLFWIHQO-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 464.64, ALogP 4.62, HBA 6, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1cccs1
InChIKey: NTTUARXTKDGXSG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 333.44, ALogP 2.25, HBA 6, HBD 2, PSA 95.98, QED 0.86
Compound (SMILES): Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCCC(C)C3)cc12
InChIKey: MQCPVKMVVLSFJW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.53, ALogP 3.49, HBA 5, HBD 1, PSA 92.51, QED 0.67
Compound (SMILES): COc1ccc(OCC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)cc1
InChIKey: OHRAKGKXTRETNZ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 413.48, ALogP 4.12, HBA 4, HBD 1, PSA 67.45, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: OIRDTQYFTABQOQ-SXVXDFOESA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): CCOc1cc2[nH]c(=S)n(CC3CCCO3)c(=O)c2cc1OCC
InChIKey: IGESMSJFNUYRDU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.44, ALogP 3.04, HBA 6, HBD 1, PSA 65.48, QED 0.81