lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc[n+]1C1C(c2ccccc2)C(C#N)=C([C-](C#N)C#N)NC1(O)C1CC1
InChIKey: BHQKVVGNCAIGEQ-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 395.47, ALogP 2.71, HBA 5, HBD 2, PSA 107.51, QED 0.61
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)c3nnc(Cc4ccc(F)cc4Cl)o3)CC2)c1
InChIKey: NBXGULVRBOCVRN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.99, ALogP 4.01, HBA 6, HBD 1, PSA 74.5, QED 0.49
Compound (SMILES): CCN(c1ccc(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc1)S(C)(=O)=O
InChIKey: XDZVSANDXZUPGX-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 
Measurement: IC50  67039 nM (pChEMBL 4.173999786376953)
Descriptors: MW 457.51, ALogP 1.89, HBA 6, HBD 1, PSA 113.09, QED 0.52
Compound (SMILES): CC1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCN1S(C)(=O)=O
InChIKey: RIQBFDIAGASXHZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.35, ALogP 2.08, HBA 5, HBD 0, PSA 83.76, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1cccs1
InChIKey: MKSMRBDQELHEBO-JLHYYAGUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.41, ALogP 5.22, HBA 3, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1Cc1ccco1
InChIKey: CVYRGPUOIVOLJM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 269.3, ALogP 1.83, HBA 3, HBD 0, PSA 50.52, QED 0.61
Compound (SMILES): O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: QEBZXUUMXMCUQQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.92, ALogP 4.85, HBA 6, HBD 0, PSA 62.47, QED 0.38
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)ncn3C2CCCC2)CC1
InChIKey: LRLXZUFRFJGXNK-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 370.45, ALogP 3.07, HBA 5, HBD 0, PSA 67.67, QED 0.83
Compound (SMILES): Cc1ccc(N(Cc2cc(O)nc3ccccc23)C(=O)CCl)c(C)c1
InChIKey: KKFWZWWDMXIUDR-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 6663 nM (pChEMBL 5.179999828338623)
Descriptors: MW 354.84, ALogP 4.33, HBA 3, HBD 1, PSA 53.43, QED 0.71
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3noc4c3CCCCC4)CC2)c1C
InChIKey: OWFLJGXYXNZIOM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.47, ALogP 3.52, HBA 4, HBD 0, PSA 49.58, QED 0.78
Compound (SMILES): CN(C)C(CNC(=O)NC1CCCCC1)c1cccnc1
InChIKey: RWFNFUMUAWTATD-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 290.41, ALogP 2.32, HBA 3, HBD 2, PSA 57.26, QED 0.87
Compound (SMILES): COCc1cc(C)nc(N)c1C#N
InChIKey: KOJSACKGKSAPQD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 177.21, ALogP 0.99, HBA 4, HBD 1, PSA 71.93, QED 0.73
Compound (SMILES): COc1ccc2c(c1)[n+]([O-])c(/C(C)=N/NC(N)=S)c(C)[n+]2[O-]
InChIKey: QRXWALSILNDHMU-VIZOYTHASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.36, ALogP -0.02, HBA 5, HBD 2, PSA 113.52, QED 0.27
Compound (SMILES): Cc1nn(CCCC(=O)NCc2ccccc2Br)c(=O)c2c1sc1ccccc12
InChIKey: YOPQPIXELYGVBG-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 470.39, ALogP 4.78, HBA 5, HBD 1, PSA 63.99, QED 0.44
Compound (SMILES): CCCCCn1c(=N)n(CC(O)COc2ccccc2OC)c2ccccc21.Cl
InChIKey: VTPYMYCDPZDVPK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.49, ALogP 3.56, HBA 6, HBD 2, PSA 72.4, QED 0.53
Compound (SMILES): CCOc1cc2[nH]c(=S)n(CCCC(=O)N3CCC4(CC3)OCCO4)c(=O)c2cc1OCC
InChIKey: LHOXOGTWVAVRGV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 477.58, ALogP 3, HBA 8, HBD 1, PSA 95.02, QED 0.58
Compound (SMILES): NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: KYNFSNWMELNTIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to catalytic site of N-terminal His6-tagged ABL (83 to 534 residues) (unknown origin) expressed in Escherichia coli co-expressing Protein Tyrosine Phosphatase 1b by NMR spectroscopy based dual-site competition assay
Measurement: Kd = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 273.26, ALogP 1.8, HBA 3, HBD 1, PSA 59.22, QED 0.89
Compound (SMILES): CN(NC1OC(=O)c2ccccc21)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: HUQQEZAXNGJWGK-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 333.73, ALogP 3.06, HBA 6, HBD 1, PSA 84.71, QED 0.53
Compound (SMILES): O=C(CSc1ccccc1C(=O)NCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: GHAKOAFIOJUDAL-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 434.61, ALogP 4.79, HBA 3, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): Sc1nnc(-c2ccncc2)n1Cc1ccccc1
InChIKey: CPPAKJNMGGTEHY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 43.6, QED 0.74
Compound (SMILES): CSc1nsc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIKey: FWJBQLVDARFJJY-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 367.41, ALogP 1.93, HBA 8, HBD 2, PSA 127.12, QED 0.43
Compound (SMILES): O=C(O)c1cccc2c1C(=O)c1ccc(-c3ccc(F)cc3OCc3ccccc3)cc1S2(=O)=O
InChIKey: PZAZRIWNVPMDGR-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  50470 nM (pChEMBL 4.296999931335449)
Descriptors: MW 488.49, ALogP 5.15, HBA 5, HBD 1, PSA 97.74, QED 0.37
Compound (SMILES): Cc1cc(C)n2cc(CSCc3ccccc3)nc2n1
InChIKey: GUEZVSFDXPWEJS-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 49544 nM (pChEMBL 4.300000190734863)
Descriptors: MW 283.4, ALogP 3.78, HBA 4, HBD 0, PSA 30.19, QED 0.73
Compound (SMILES): Cn1nc(OC(=O)Nc2cccc(Cl)c2)cc1C(F)(F)F
InChIKey: SWCWGAAUQMVJBL-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 319.67, ALogP 3.7, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2Cl)c1
InChIKey: ZQJTYJZLKBRKPC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 491.01, ALogP 6.68, HBA 3, HBD 2, PSA 75.27, QED 0.32
Compound (SMILES): CC(=O)NC(CC(=O)NCc1ccncc1)c1ccccc1
InChIKey: KOKXLLMVXJIDOW-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 297.36, ALogP 1.97, HBA 3, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): CCCCn1c(SCC(N)=O)nc2ccc(N3CCOCC3)cc2c1=O
InChIKey: PSNSJNXUALLYFL-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 376.48, ALogP 1.61, HBA 7, HBD 1, PSA 90.45, QED 0.58
Compound (SMILES): N#CC1=C([S-])NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccc(Cl)cc1
InChIKey: YKOZVEHBOXOHDC-LSDHHAIUSA-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 341.82, ALogP 2.36, HBA 3, HBD 1, PSA 56.77, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1cccs1)=N2
InChIKey: SIUYYMGVGLZSBR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.52, ALogP 4.33, HBA 6, HBD 1, PSA 49.22, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)N/C=C/c2ccccc2)cc1
InChIKey: SCBTTXOPEUARMB-VAWYXSNFSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 252.32, ALogP 3.79, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): CCCN(CCC)C(=O)CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1
InChIKey: BSRPVHOXPDDXNU-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 26058 nM (pChEMBL 4.579999923706055)
Descriptors: MW 444.58, ALogP 3.58, HBA 7, HBD 1, PSA 84.3, QED 0.4
Compound (SMILES): CC1(C)CC(C)(c2ccc(O)cc2O)N(c2ccc3ccccc3c2)C(S)=N1
InChIKey: IZBBJNRWRJBVAY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.52, ALogP 5.44, HBA 4, HBD 3, PSA 56.06, QED 0.51
Compound (SMILES): Cc1nc(O)nc(O)c1S(=O)(=O)N1CCCC(C(=O)N2CCC(Cc3ccccc3)CC2)C1
InChIKey: JKDAEOFCMIENSQ-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 474.58, ALogP 2.08, HBA 7, HBD 2, PSA 123.93, QED 0.68
Compound (SMILES): CC(=O)CCc1c(O)nc2ccc(C)cc2c1C
InChIKey: LHFMYHGVJLRPSR-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 243.31, ALogP 3.08, HBA 3, HBD 1, PSA 50.19, QED 0.9
Compound (SMILES): CCOc1ccc(CCNC(=O)CN2CCN(Cc3ccccc3C)C2=O)cc1OCC
InChIKey: IQZBXVNNHGLQLL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.56, ALogP 3.39, HBA 4, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): COCCNC(=O)C(c1ccc(C)o1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21
InChIKey: LFLLYEPHQYHCNG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 455.52, ALogP 1.84, HBA 8, HBD 1, PSA 111.72, QED 0.46
Compound (SMILES): Cc1ccc2c(c1)Sc1ccccc1CC2=O
InChIKey: SNTRWYVIUKRICW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 240.33, ALogP 3.89, HBA 2, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): CCOc1ccccc1OCCOc1ccc(F)cc1
InChIKey: LBAPPHMEVOLEJF-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 276.31, ALogP 3.68, HBA 3, HBD 0, PSA 27.69, QED 0.72
Compound (SMILES): CC(=O)OC1CC(C)(C)N(OC(=O)c2ccccc2)C(C)(C)C1
InChIKey: CRUMXUQXUADPES-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 319.4, ALogP 3.34, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)N(Cc2cn(C)c3ccccc23)C2CCCCC2)cc1C
InChIKey: QSPUOCIHKKUJRD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.54, ALogP 6.16, HBA 2, HBD 1, PSA 37.27, QED 0.57
Compound (SMILES): Cc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2Br)cc1
InChIKey: BUGOARRPDXZCOP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 445.36, ALogP 6.03, HBA 1, HBD 1, PSA 36.1, QED 0.4
Compound (SMILES): CC1CCc2sc(C(=O)NN=C3CCC(c4ccccc4)CC3)cc2C1
InChIKey: JGJCXYBAQFXZMK-NMWGTECJSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 366.53, ALogP 5.32, HBA 3, HBD 1, PSA 41.46, QED 0.73
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(C)c(O)n2)sc2c1CCCC2
InChIKey: PJQWEJMGPXYCRG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.51, ALogP 2.73, HBA 9, HBD 2, PSA 114.3, QED 0.55
Compound (SMILES): Cl.NC(=O)c1c(NC(=O)c2c(F)cccc2F)sc2c1CCN(Cc1ccccc1)C2
InChIKey: BICBZCWHJGXXRC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.48, ALogP 3.94, HBA 4, HBD 2, PSA 75.43, QED 0.65
Compound (SMILES): CC(=O)NCCNc1nc(-c2ccccc2C(F)(F)F)nc2ccccc12
InChIKey: WQBLHJVGXYWXSW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.37, ALogP 3.86, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(C)cc2)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c1C
InChIKey: PUZVPZBFRGRCMG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.93, ALogP 5.25, HBA 5, HBD 1, PSA 69.56, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cccc(Cl)c2)cc1
InChIKey: SEEBLPAOAWTWBF-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.81, ALogP 1.92, HBA 4, HBD 3, PSA 104.37, QED 0.7
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1C
InChIKey: JMHBVGRRBOPQDK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 397.46, ALogP 2.78, HBA 8, HBD 1, PSA 91.16, QED 0.66
Compound (SMILES): Cc1cnc(CNc2cc(-c3cccc(C#N)c3)ncn2)cn1
InChIKey: WQTVNDGJPAEYTG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.34, ALogP 2.73, HBA 6, HBD 1, PSA 87.38, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCCCC2)c2nonc12
InChIKey: QXXDTEHNGZLGFT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.27, ALogP 2.51, HBA 6, HBD 0, PSA 85.3, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1Cl
InChIKey: NOZFRZSLKUVMOD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 329.74, ALogP 3.71, HBA 4, HBD 1, PSA 68.54, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(C)c4ccccc34)o2)cc1
InChIKey: DINSJQMWTWLBBX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.41, ALogP 5.67, HBA 3, HBD 1, PSA 51.47, QED 0.51
Compound (SMILES): CCc1nnc(NC(=O)[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)s1
InChIKey: IJSKZYYDBCECDJ-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.54, ALogP 3.79, HBA 5, HBD 2, PSA 83.98, QED 0.79
Compound (SMILES): COc1ccccc1NC(CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(C)c(C)c1
InChIKey: LXUJDADLQDAZRI-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 445.52, ALogP 4.79, HBA 6, HBD 1, PSA 81.7, QED 0.36
Compound (SMILES): Cc1ccccc1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: WPUPGDTVZIIABU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.43, ALogP 5.1, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): O=C(/C=C\c1cccs1)c1c(O)ccc2ccc(=O)oc12
InChIKey: YIEQCEHJISSTDA-ALCCZGGFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.32, ALogP 3.46, HBA 5, HBD 1, PSA 67.51, QED 0.46
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccc(Br)cc2)C3=N1
InChIKey: JPYXYCVVLKTVFJ-SZCFDOLESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 568.38, ALogP 2.58, HBA 9, HBD 1, PSA 123.6, QED 0.44
Compound (SMILES): Cc1n[nH]c2c1C(c1cc(Br)cs1)C(C#N)=C(N)O2
InChIKey: VIJQCQDBDUDSBN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.2, ALogP 2.76, HBA 5, HBD 2, PSA 87.72, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NC2CCCCC2)cc1
InChIKey: DSZWBORXEWAMTH-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 423.54, ALogP 1.3, HBA 5, HBD 2, PSA 104.81, QED 0.69
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)CN(Cc1nccs1)C2
InChIKey: OTNCAAWQLXFHPO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 301.44, ALogP 1, HBA 5, HBD 0, PSA 53.51, QED 0.84
Compound (SMILES): Cc1csc(NC(=O)c2ccc(Br)s2)n1
InChIKey: ZXHNNRCADPSNDK-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 303.21, ALogP 3.53, HBA 4, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): COc1ccc(C(=O)CSc2nc[nH]n2)cc1OC
InChIKey: HWQKCCRWHIIIJJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.32, ALogP 1.8, HBA 6, HBD 1, PSA 77.1, QED 0.64
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)sc(C(C)=O)c1C
InChIKey: XWXYNEPVYSFHAM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 521.62, ALogP 4.87, HBA 9, HBD 1, PSA 107.36, QED 0.15
Compound (SMILES): COc1ccc(CN2CCN(CCc3ccccc3)C(CCO)C2)c(O)c1
InChIKey: QQTFAAVWFYDZSH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 370.49, ALogP 2.51, HBA 5, HBD 2, PSA 56.17, QED 0.75
Compound (SMILES): CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cn1
InChIKey: ZLUVOUVYNMZCLJ-AATRIKPKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.71, ALogP 1.34, HBA 6, HBD 1, PSA 94.59, QED 0.63
Compound (SMILES): COc1ccccc1Nc1nc(-c2ccc(F)cc2)c2c(n1)-c1ccccc1OC2
InChIKey: XIXRUMMLKSUSPJ-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 399.43, ALogP 5.59, HBA 5, HBD 1, PSA 56.27, QED 0.48
Compound (SMILES): COC(=O)c1c(N)n(-c2ccc(NC(C)=O)cc2)c2nc3ccccc3nc12
InChIKey: NXVDZSIYJQNOHD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.39, ALogP 2.9, HBA 7, HBD 2, PSA 112.13, QED 0.53
Compound (SMILES): Nc1ccc(Nc2ccccc2)c(S(=O)(=O)O)c1
InChIKey: HYLOSPCJTPLXSF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.31, ALogP 2.26, HBA 4, HBD 3, PSA 92.42, QED 0.58
Compound (SMILES): CC12CN(C(=O)c3ccc(Cl)cc3)C3(C#N)CC1CCC23C
InChIKey: IDUCJJJYTROYRN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.82, ALogP 3.88, HBA 2, HBD 0, PSA 44.1, QED 0.79
Compound (SMILES): Cc1ccc(C2=Nc3ccccc3N(CC(=O)NCc3ccccc3Cl)C(=O)C2)cc1C
InChIKey: JEQMVYMKBZVJHW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.95, ALogP 5.13, HBA 3, HBD 1, PSA 61.77, QED 0.59
Compound (SMILES): CC1CCN(CCCCOc2ccccc2Br)CC1
InChIKey: UQTQDSDHPOBJSK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.28, ALogP 4.34, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Cl)cc4)CC3)C2=O)cc1
InChIKey: ADVNQDACVRUXPK-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 414.89, ALogP 2.96, HBA 5, HBD 1, PSA 70.08, QED 0.78
Compound (SMILES): Cc1ccc(CNC(=O)c2c(Nc3ccccc3C)sc(C(=O)c3ccc(F)cc3)c2N)cc1
InChIKey: CXSKQDRYDNLESP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 473.57, ALogP 5.99, HBA 5, HBD 3, PSA 84.22, QED 0.29
Compound (SMILES): COc1ccc(OC2C(O)COC2/C=C/c2ccccc2)cc1
InChIKey: AWPLKIUDKGJCAF-KPKJPENVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.37, ALogP 2.92, HBA 4, HBD 1, PSA 47.92, QED 0.92
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)NCc1ccc2c(c1)OCO2
InChIKey: VYYKPJBFJUHMNG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.5, ALogP 3.72, HBA 8, HBD 1, PSA 91.41, QED 0.41
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCOC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12
InChIKey: UBDGCHIIPXQMRZ-AWLYMVTPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 488.54, ALogP 2.19, HBA 8, HBD 1, PSA 126.84, QED 0.43
Compound (SMILES): Cc1cccc(CSc2nc3c(cc2C#N)CN(C)CC3)c1
InChIKey: UYUXSYPCRYPMPS-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 309.44, ALogP 3.54, HBA 4, HBD 0, PSA 39.92, QED 0.81
Compound (SMILES): Cc1cccc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2N2CCCCC2)c1
InChIKey: XNGXCSMKZJPNSE-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 413.52, ALogP 5.49, HBA 3, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(Cl)s2)nc2c1c(C)nn2C
InChIKey: AXXBGZUQSCAKBV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.82, ALogP 3.84, HBA 6, HBD 0, PSA 57.01, QED 0.68
Compound (SMILES): COc1ccccc1CN1CCC(CNC(=O)c2cnn(-c3cccc(Cl)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIKey: DBHDWSLXZNDCJG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 622.21, ALogP 6.29, HBA 7, HBD 1, PSA 88.93, QED 0.32
Compound (SMILES): O=C(Cc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1)NCc1ccccc1
InChIKey: HANWJQVTMFDKTK-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.88, ALogP 3.69, HBA 5, HBD 3, PSA 96.01, QED 0.59
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCC2(CC1)OCCO2
InChIKey: SZDSXHBBKCLGEE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.46, ALogP 2.13, HBA 7, HBD 2, PSA 102.12, QED 0.69
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccoc3)C2=O)cc1
InChIKey: SBMGYJWFXRUVER-MDWZMJQESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.28, ALogP 2.25, HBA 4, HBD 1, PSA 79.62, QED 0.68
Compound (SMILES): C=C(C)COc1ccc(-c2nc(N)ncc2Oc2ccc(OC)cc2)c(O)c1
InChIKey: DCWVJNHRWVAOOD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 4.19, HBA 7, HBD 2, PSA 99.72, QED 0.59
Compound (SMILES): CCc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)N(CC)Cc3ccccc3)c(=O)c2c1
InChIKey: CWJSVCDGQMWULO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 489.6, ALogP 4.55, HBA 4, HBD 2, PSA 99.34, QED 0.38
Compound (SMILES): O=C(O)CCC(=O)Nc1ccccc1C(=O)NC1CCCCC1
InChIKey: DIPIWTLLIPHXQU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.37, ALogP 2.55, HBA 3, HBD 3, PSA 95.5, QED 0.75
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: NMHCWNOKGPITGT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.48, ALogP 2.82, HBA 5, HBD 1, PSA 99.93, QED 0.64
Compound (SMILES): Clc1ccc(OCc2nn3c(-c4ccco4)nnc3s2)c(Cl)c1
InChIKey: RSVUNMIJFOWNJN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 367.22, ALogP 4.33, HBA 7, HBD 0, PSA 65.45, QED 0.54
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(N)ccc2Cl)c(C)c1
InChIKey: SOWYLSRVTBKKJE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.81, ALogP 3.34, HBA 3, HBD 2, PSA 72.19, QED 0.85