lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1C(=O)C(c2nc3ccccc3[nH]2)=C(N)N1c1ccccc1
InChIKey: SPBBEFQUZYXOHN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.35, ALogP 2.67, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): CCOc1ccccc1CN1CCN(C2CCN(c3ccccc3F)CC2)CC1CCO
InChIKey: LYGKEMWTKLRSCL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 441.59, ALogP 3.76, HBA 5, HBD 1, PSA 39.18, QED 0.68
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc(F)cc1
InChIKey: STEQKVLTPRIBIQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 333.32, ALogP 4.28, HBA 4, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): CC(=O)c1cn(CC(=O)NCCc2c[nH]c3ccccc23)c2ccccc12
InChIKey: NUQRUEHODYWRSC-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 359.43, ALogP 3.68, HBA 3, HBD 2, PSA 66.89, QED 0.52
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1c(F)cccc1Cl
InChIKey: VVLYLZXZNGGOBO-VQHVLOKHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.7, ALogP 2.15, HBA 3, HBD 1, PSA 62.12, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)C2CCN(C3=NS(=O)(=O)C(c4ccc(C)c(C)c4)=C3C)CC2)c(OC)c1
InChIKey: ASYKUPJMXFYIDT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 497.62, ALogP 4.14, HBA 6, HBD 1, PSA 97.3, QED 0.67
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2cccc(OC)c2)cc1
InChIKey: FHDHTGFNDRKSRI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.34, ALogP 3.3, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): Cc1ccc2nc(NCCCNC(=O)c3cnccn3)c(C#N)cc2c1
InChIKey: HORGOPZNNRHDMI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.39, ALogP 2.44, HBA 6, HBD 2, PSA 103.59, QED 0.66
Compound (SMILES): Cc1ccc(CNC(=O)CCSCc2cccc(F)c2)cc1
InChIKey: JBMLSHSHRILFTN-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 317.43, ALogP 4.07, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)NC1c1ccc(OC)cc1
InChIKey: ZRFRQICUERWPRW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.56, ALogP 4.27, HBA 7, HBD 2, PSA 89.55, QED 0.41
Compound (SMILES): Cc1n[nH]c2c1C1(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc31)C(C#N)=C(N)O2
InChIKey: KMGHBOMOPNNQRI-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 417.86, ALogP 3.29, HBA 5, HBD 2, PSA 108.03, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)N1CCCN(Cc2c(F)cccc2Cl)CC1
InChIKey: DNDVWGNPVVQKGX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.85, ALogP 4.22, HBA 2, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCC(c4ccccc4)C3)cnn2-c2ccc(Cl)cc2)CC1
InChIKey: OHCNOTKHYZCCHX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 535.09, ALogP 6.27, HBA 5, HBD 0, PSA 67.67, QED 0.4
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(S)=Nc3ccccc3)c2c1
InChIKey: HYDNBFPCWFADEW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.62, ALogP 6.21, HBA 3, HBD 2, PSA 40.62, QED 0.21
Compound (SMILES): CCC(C)NC(=O)CN1C(=O)C(CC)Sc2ccccc21
InChIKey: WFKAWVDIHYILGQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 306.43, ALogP 2.82, HBA 3, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CC(OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C(=O)Nc1ccc(Cl)cn1
InChIKey: FZQZDKPGIWRMTO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.89, ALogP 3.36, HBA 7, HBD 1, PSA 103.18, QED 0.62
Compound (SMILES): CCn1c(C)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: FMTYFBXIEDKCBH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.39, ALogP 2.15, HBA 4, HBD 0, PSA 55.2, QED 0.87
Compound (SMILES): COc1ccc(Br)cc1CN(C)CC(O)COc1ccc(Br)cc1
InChIKey: ZJODBUNAXOHTHH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 459.18, ALogP 4.09, HBA 4, HBD 1, PSA 41.93, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)Nc1cccc(C)c1
InChIKey: XTRDVKSAUICOPS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.82, ALogP 4.69, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C(N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)Cc4ccc(O)cc4)nn3)CC2)n1.Cl
InChIKey: ZAFOMOFGHNSOJA-JAEVEGGHSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 990.14, ALogP -1.14, HBA 23, HBD 7, PSA 342.73, QED 0.02
Compound (SMILES): CC1=NN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)C1
InChIKey: GEDPWGBSOCTDJR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.45, ALogP 4.1, HBA 3, HBD 1, PSA 52.9, QED 0.89
Compound (SMILES): COc1ccc(N2C(=O)CCSC23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1Cl
InChIKey: GLOIHZCIKOCRCE-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 482.96, ALogP 5.36, HBA 4, HBD 0, PSA 49.85, QED 0.5
Compound (SMILES): COc1ccc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1OC
InChIKey: FJHSDGISPUKBLU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.49, ALogP 3.76, HBA 8, HBD 2, PSA 117.43, QED 0.38
Compound (SMILES): Cc1nc2oc3ccccc3c(=O)c2c(=O)n1Cc1ccccc1
InChIKey: ZEIFRZVPSYBDGV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.33, ALogP 2.86, HBA 5, HBD 0, PSA 65.1, QED 0.53
Compound (SMILES): CCc1ccccc1OCCSc1nc(-c2cccs2)nc2cc(=O)[nH]n12
InChIKey: MUBCVLKNSQCHFD-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 398.51, ALogP 3.88, HBA 7, HBD 1, PSA 72.28, QED 0.38
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1cc(Br)cn1
InChIKey: KUNPNTHUHNUTQE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 338.16, ALogP 2.07, HBA 5, HBD 1, PSA 73.22, QED 0.87
Compound (SMILES): COc1ccc(OC)c(N/C=C2/CCCCC2=O)c1
InChIKey: ITVQURZJQQGRHF-KHPPLWFESA-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 261.32, ALogP 3.14, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1)OCO3
InChIKey: KLNDBLCHRABFLI-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 634.71, ALogP 3.02, HBA 11, HBD 2, PSA 139.24, QED 0.12
Compound (SMILES): CC(=O)n1cc(Nc2ccccc2C(=O)O)c2ccccc21
InChIKey: CQYUJQLWWXSHEK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.31, ALogP 3.74, HBA 4, HBD 2, PSA 71.33, QED 0.77
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(OCCO)n1
InChIKey: RXVALSLAUOIYLW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 321.4, ALogP 2.21, HBA 5, HBD 1, PSA 76.49, QED 0.91
Compound (SMILES): COc1ccc(CCNc2ncnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: QECYXZZAYWHQKA-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 = 14570 nM (pChEMBL 4.840000152587891)
Descriptors: MW 369.42, ALogP 3.32, HBA 7, HBD 1, PSA 74.73, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1Cl
InChIKey: YBKQJSYXVNJOHA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.9, ALogP 2.78, HBA 5, HBD 1, PSA 88.6, QED 0.82
Compound (SMILES): CCC(C(=O)OCCN(CC)CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: VVNURWKSPYZZCI-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  2531 nM (pChEMBL 5.5970001220703125)
Descriptors: MW 263.38, ALogP 3.07, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): Cc1c(C=C2C(=O)c3ccccc3C2=O)cc(C#N)n1C
InChIKey: DYANIKPGBYAFGH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.3, ALogP 2.67, HBA 4, HBD 0, PSA 62.86, QED 0.59
Compound (SMILES): Cl.O=C(CN1CCCC(O)C1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: QOEIBNAMHNGCTH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 408.45, ALogP 4.29, HBA 4, HBD 1, PSA 43.78, QED 0.81
Compound (SMILES): CN(Cc1cc(C(C)(C)C)cc(Br)c1O)Cc1cc(C(C)(C)C)cc(Br)c1O
InChIKey: PYYGJCYIQDJBDR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 513.31, ALogP 6.85, HBA 3, HBD 2, PSA 43.7, QED 0.47
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)c1
InChIKey: BUQYIAMDXXZPFX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.53, ALogP 4.24, HBA 5, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: HFKWOQOBHRICLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.47, ALogP 1.62, HBA 7, HBD 2, PSA 92.37, QED 0.7
Compound (SMILES): Oc1nc2cc(NCc3ccccc3OCc3ccccc3Cl)ccc2[nH]1
InChIKey: MICKUTSGRGWCQD-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 379.85, ALogP 5.11, HBA 4, HBD 3, PSA 70.17, QED 0.43
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1Cc1ccccc1
InChIKey: APZDUZOMSZRDJA-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 391.27, ALogP 4.87, HBA 3, HBD 0, PSA 34.89, QED 0.5
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)Nc3nc(NC(=O)c4cccs4)nn32)cc1
InChIKey: IBTVECZJKBMLHS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 431.52, ALogP 4.75, HBA 7, HBD 2, PSA 81.07, QED 0.48
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: YTLASBXFYKFUQU-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of exosomal PD-L1 (unknown origin) generation preincubated with compound for 24 hrs followed by strep-d2 acceptor bead addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 1544 nM (pChEMBL 5.809999942779541)
Descriptors: MW 310.4, ALogP 2.42, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CCCOC(=O)C1C2C=CC3(CN(c4cccc(Cl)c4)C(=O)C13)O2
InChIKey: BZUCJYMKUDKCIT-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 347.8, ALogP 2.58, HBA 4, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): COCC(C)OC(=O)/C(C#N)=C\c1coc2ccc(C)cc2c1=O
InChIKey: TVOBMKFZGKKXRA-QPEQYQDCSA-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 327.34, ALogP 2.59, HBA 6, HBD 0, PSA 89.53, QED 0.48
Compound (SMILES): Cc1ccccc1Nc1sc(C(=O)Nc2cccc(Cl)c2)c(N)c1C(N)=O
InChIKey: VMIKLEFBIGZGNY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.89, ALogP 4.39, HBA 5, HBD 4, PSA 110.24, QED 0.51
Compound (SMILES): Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2Cc1ccc(F)cc1
InChIKey: KQECMODBARFILV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.39, ALogP 3.9, HBA 4, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(N=C(S)Nc3ccccc3)s2)cc1
InChIKey: BPTQYFJQMGCOQZ-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 490.64, ALogP 3.85, HBA 7, HBD 3, PSA 116.65, QED 0.25
Compound (SMILES): CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: MRTIEDLPTXQBSF-DTIBNGPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 718.89, ALogP 7.86, HBA 9, HBD 1, PSA 103.74, QED 0.05
Compound (SMILES): CC[n+]1c(/C=C(/C)SC)sc2ccccc21.COS(=O)(=O)[O-]
InChIKey: ZCSKTZQGRNBZTP-KVVVOXFISA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.41, ALogP 3.93, HBA 2, HBD 0, PSA 3.88, QED 0.75
Compound (SMILES): O=C(CCc1nc(O)c2ccccc2n1)OCCOc1ccc(Cl)cc1
InChIKey: SMQLSENRPXIGOQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 372.81, ALogP 3.54, HBA 6, HBD 1, PSA 81.54, QED 0.5
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2ccccc2F)oc1NCc1cccnc1
InChIKey: CVZIDXWPMAPEBU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.44, ALogP 4.32, HBA 6, HBD 1, PSA 85.09, QED 0.51
Compound (SMILES): COc1ccc(C(=O)[C@H](Br)[C@H](Br)C(=O)O)cc1
InChIKey: ZLMNCWVKKNTEIG-BDAKNGLRSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.01, ALogP 2.49, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(CSCC(=O)Nc2cccc(Br)c2)n1
InChIKey: GRBARLDHCQPPHE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 459.37, ALogP 4.14, HBA 7, HBD 3, PSA 105.82, QED 0.49
Compound (SMILES): Cc1cccc(C)c1OCc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)no1
InChIKey: CGRMAISAEGAKIG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 409.46, ALogP 3.97, HBA 5, HBD 0, PSA 58.81, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(OS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: XNZXSCZZYSVZDE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.44, ALogP 3.71, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): CN(C)c1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1
InChIKey: PKAMZUDAXLUNNA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 566.64, ALogP 2.3, HBA 10, HBD 3, PSA 162.34, QED 0.35
Compound (SMILES): CC1(NC(=O)NCc2ccco2)CCS(=O)(=O)C1
InChIKey: YQHNFQKBWKVDOD-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 272.33, ALogP 0.66, HBA 4, HBD 2, PSA 88.41, QED 0.85
Compound (SMILES): COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(Cc3ccccc3)c2)c1
InChIKey: SLBLDMBDSQVTRZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 360.37, ALogP 2.71, HBA 6, HBD 1, PSA 92.32, QED 0.71
Compound (SMILES): O=NNc1nc2ccccc2n1Cc1ccccc1
InChIKey: AEBATSBJPQQUKI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 252.28, ALogP 3.18, HBA 4, HBD 1, PSA 59.28, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2cccc(C)n2)cc1
InChIKey: OLEUWYQLZSCQMV-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 367.47, ALogP 4.11, HBA 4, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): Cc1csc(NC(=O)CSc2ccc(-c3ccc(F)cc3)nn2)n1
InChIKey: CPDXRDWIQVHBGS-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 360.44, ALogP 3.78, HBA 6, HBD 1, PSA 67.77, QED 0.7
Compound (SMILES): CCOC(=O)c1ccc(Nc2ncccc2[N+](=O)[O-])cc1
InChIKey: YPZLEAQNAQRZCR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 287.28, ALogP 2.91, HBA 6, HBD 1, PSA 94.36, QED 0.52
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c2nc(-c3ccc(OC)cc3)c(C#N)c(=O)n12
InChIKey: NFHBYDCZYDUJSI-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 415.41, ALogP 2.6, HBA 9, HBD 0, PSA 111.51, QED 0.46
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCc2ccccc2C1
InChIKey: ITOUUTHFFUZBOT-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 449.58, ALogP 2.73, HBA 4, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)c2nnn(-c3ccccc3)c2C)cc1
InChIKey: BJDDYHRVCAUSQV-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 366.45, ALogP 2.93, HBA 5, HBD 3, PSA 84.2, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1
InChIKey: AIBYKAXIIOUMPU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.49, ALogP 2.93, HBA 5, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): On1c(-c2ccccc2Cl)nc2ccccc21
InChIKey: QCPNESSCFJPWPD-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 244.68, ALogP 3.59, HBA 3, HBD 1, PSA 38.05, QED 0.66
Compound (SMILES): CC(C)c1ccc2c(c1O)CCC1C3=C(CC[C@]21C)C(=O)OC3
InChIKey: KPXIBWGPZSPABK-UUSAFJCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.41, ALogP 3.98, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CCOC(=O)Cn1c(=O)n(CC2CCCO2)c2nc(-c3cccc(C)c3)nc(C(N)=O)c21
InChIKey: OLEQHFQLARXIOO-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 439.47, ALogP 1.41, HBA 9, HBD 1, PSA 131.33, QED 0.55
Compound (SMILES): CCN(CC)CCNc1[nH]cnc2c3cc(OC)ccc3nc1-2
InChIKey: SXIFQGBDNMXJSD-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 313.41, ALogP 2.83, HBA 5, HBD 2, PSA 66.07, QED 0.7
Compound (SMILES): CCN(CC)CCNC(=O)C1CCN(c2cc(C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)CC1
InChIKey: QNFHFOIQBQCKAP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 483.06, ALogP 4.34, HBA 6, HBD 1, PSA 65.77, QED 0.52
Compound (SMILES): CC(C)[C@@H]1NC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: ZAZCZCVYJDJRER-INIZCTEOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 310.35, ALogP 3.56, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): CCOCCCN=C(S)NCCCNc1nc2c(C)c(C)ccc2cc1C#N
InChIKey: HPOQKBPCTDMGNP-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 399.56, ALogP 3.83, HBA 5, HBD 3, PSA 82.33, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)C(=O)NCCc2sc(-c3ccc(Cl)cc3)nc2C)cc1
InChIKey: HKNFAGXJKHYOKG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 429.93, ALogP 4.08, HBA 5, HBD 2, PSA 80.32, QED 0.58
Compound (SMILES): Cc1c(C(=O)NCc2cccc(Cl)c2)sc2nc3n(c(=O)c12)CCCC3
InChIKey: HSYYGNBNUZVKKR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.89, ALogP 3.69, HBA 5, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): COc1ccc(C(=O)NC(Oc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIKey: TUBYKRSKRNOTCQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.65, ALogP 4.2, HBA 3, HBD 1, PSA 47.56, QED 0.63
Compound (SMILES): CN1CCN(c2nc(-c3ccc(Br)cc3)nnc2-c2ccccc2)CC1
InChIKey: WRPDQUCFOSSPJS-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 410.32, ALogP 3.72, HBA 5, HBD 0, PSA 45.15, QED 0.66
Compound (SMILES): COc1cccc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)oc12
InChIKey: IPXKWWPMUVBBCM-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 297.27, ALogP 3.58, HBA 5, HBD 0, PSA 82.58, QED 0.42
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(N)c2)cc1
InChIKey: CJCRCJOYANWZJE-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  1160 nM (pChEMBL 5.935999870300293)
Descriptors: MW 363.44, ALogP 1.91, HBA 6, HBD 2, PSA 93.89, QED 0.79
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: JRQNLDYCUYPJAL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.41, ALogP 2.37, HBA 7, HBD 1, PSA 118.54, QED 0.71
Compound (SMILES): CCn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nnc1-c1ccccc1
InChIKey: QEQMXTGQGCYGNM-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5960 nM (pChEMBL 5.224999904632568)
Descriptors: MW 441.87, ALogP 4.76, HBA 6, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N3CCN(c4ccccc4OC)CC3)C2=O)cc1
InChIKey: LEXWPPYIDVDNQH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.51, ALogP 2.94, HBA 6, HBD 0, PSA 62.32, QED 0.64
Compound (SMILES): Cc1cnc(CNc2nc(-c3c(C)noc3C)nc3ccccc23)cn1
InChIKey: BCXNJUMMJDMIIE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.39, ALogP 3.61, HBA 7, HBD 1, PSA 89.62, QED 0.6
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIKey: QGHYBBFVPCGBPH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 543.39, ALogP 4.43, HBA 5, HBD 3, PSA 127.36, QED 0.24
Compound (SMILES): Oc1nc2ccc(Cl)cc2c(-c2ccccc2)c1N1CCOCC1
InChIKey: RFHQLFNFLXWVOZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.81, ALogP 4.1, HBA 4, HBD 1, PSA 45.59, QED 0.76
Compound (SMILES): Cc1ccc(S(C)=NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: HZTFMTGJVKQSNS-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 307.44, ALogP 3.48, HBA 2, HBD 0, PSA 46.5, QED 0.87
Compound (SMILES): CN(C)CCn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2c3c(sc21)CCCCC3
InChIKey: SOTCDSWGBGOOSJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 417.96, ALogP 3.7, HBA 6, HBD 0, PSA 47.24, QED 0.61
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)COc2ccc(Cl)cc2)N2CCOCC2)cc1
InChIKey: GHNMAEQEAGXRMK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.94, ALogP 2.97, HBA 5, HBD 1, PSA 54.04, QED 0.72