lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2C=C(c3cccc(OC)c3)Nc3c(C(=O)Nc4ccccc4)cnn32)cc1
InChIKey: DRGDWRXEDSPEEK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.51, ALogP 5.21, HBA 6, HBD 2, PSA 77.41, QED 0.42
Compound (SMILES): Cc1ccc(C)c(CSc2c(C(C)C)cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: RNJXCMJTCHHHTE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.52, ALogP 3.66, HBA 6, HBD 0, PSA 56.89, QED 0.65
Compound (SMILES): CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: QOOBJNXONVALCO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 23895 nM (pChEMBL 4.619999885559082)
Descriptors: MW 492.5, ALogP 5.66, HBA 4, HBD 1, PSA 67.23, QED 0.36
Compound (SMILES): O=C(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)C(=O)Nc1ccccc1F
InChIKey: VGASUBCIPITJTL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 490.54, ALogP 3.17, HBA 6, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): COc1ccc(CCNc2ccc(C(CC(N)=O)NC(=O)c3cc(OC)ccc3OC)cc2[N+](=O)[O-])cc1
InChIKey: CKVCOGZVNQAPAL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 522.56, ALogP 3.62, HBA 8, HBD 3, PSA 155.05, QED 0.23
Compound (SMILES): CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C/Cl)C/C(=C\C(=O)N1CC(OC)=CC1=O)OC)OC
InChIKey: MCGPGUSLTPAGCR-RPPVKKOJSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 277.93 nM (pChEMBL 6.556000232696533)
Descriptors: MW 553.14, ALogP 5.49, HBA 6, HBD 0, PSA 85.38, QED 0.09
Compound (SMILES): CN(C)c1ccc(-c2nccc(NCCN3CCOCC3)n2)cc1
InChIKey: MISSZRUEMONWEU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.43, ALogP 1.95, HBA 6, HBD 1, PSA 53.52, QED 0.88
Compound (SMILES): COc1ccc(OC)c(CNC(=O)CN2C(=O)CCn3nc(-c4cn(C)c5ccccc45)cc32)c1
InChIKey: OWOCSYFYFZKSOJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 473.53, ALogP 3.11, HBA 7, HBD 1, PSA 90.62, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIKey: RGSRXYPOTJVNAZ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified Non-mutant Glucocerebrosidase. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 450.59, ALogP 4.18, HBA 6, HBD 0, PSA 66.4, QED 0.47
Compound (SMILES): Cn1cc(-c2cc3n(n2)CCC(=O)N3CCCC(=O)Nc2ccccc2F)c2ccccc21
InChIKey: OVDUCXTVHFAZDH-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 445.5, ALogP 4.34, HBA 5, HBD 1, PSA 72.16, QED 0.48
Compound (SMILES): CC1=C(C(=O)Nc2cccnc2)C(c2ccc(Cl)cc2)n2nc(-c3ccccc3)nc2N1
InChIKey: CMZAKTONFMCKBX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 442.91, ALogP 4.92, HBA 6, HBD 2, PSA 84.73, QED 0.47
Compound (SMILES): COc1ccc(N2CCN(c3ncnc4c3cnn4-c3ccc(C)c(Cl)c3)CC2)cc1
InChIKey: YNKKQUQAQLKYEX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 434.93, ALogP 4.11, HBA 7, HBD 0, PSA 59.31, QED 0.48
Compound (SMILES): COc1cccc(CNC(=O)CSc2nc3ccccc3nc2Cc2ccccc2)c1
InChIKey: JCTKOIULWYJZAA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 429.55, ALogP 4.64, HBA 5, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): CCOc1cc(C(=O)OCc2cc(=O)n3nc(CC)sc3n2)cc(OCC)c1OCC
InChIKey: YDEIJXMALFJKAO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 447.51, ALogP 3.27, HBA 10, HBD 0, PSA 101.25, QED 0.44
Compound (SMILES): CCCCc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc1
InChIKey: FBKJGSUTRCZIPH-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 434.56, ALogP 5.03, HBA 3, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): Cl.c1ccc2c(c1)[IH]c1ccccc1-2
InChIKey: GNUQEBVNKYWQOA-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 280.11, ALogP 3.41, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): Cc1cc(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1Cc1ccccc1
InChIKey: VLVMBTBXFUEKMC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Agonists: Dose Response High Throughput Cell-Based Screen to Identify Activators of CRE-BLA: S1P2 Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854 ]
Measurement: EC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 405.46, ALogP 1.78, HBA 8, HBD 0, PSA 83.82, QED 0.47
Compound (SMILES): CC1(C(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)Cc2ccccc2C(=O)O1
InChIKey: UEUYITMCLOHUQI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.35, ALogP 4.61, HBA 5, HBD 1, PSA 68.29, QED 0.58
Compound (SMILES): CCc1ccc(-n2nc(CO)c(C(=O)NCc3ccccn3)n2)cc1
InChIKey: RRDVBUBNDARHMF-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.38, ALogP 1.65, HBA 6, HBD 2, PSA 92.93, QED 0.71
Compound (SMILES): CCc1ccc(NC(=O)N(Cc2cn(CC)c3ccccc23)C2CCCCC2)cc1
InChIKey: MJYCTTXRCINQFO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.57, ALogP 6.59, HBA 2, HBD 1, PSA 37.27, QED 0.5
Compound (SMILES): CC1CCCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C1
InChIKey: BNFMNNDSGNXRJQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.39, ALogP 1.09, HBA 4, HBD 0, PSA 74.76, QED 0.82
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1ccccc1)CC(C)O2
InChIKey: BDGVNAJGKYCEKY-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 352.43, ALogP 3.21, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): Cc1cccc(OC(C)C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1
InChIKey: OZOVZHLRNCQGEN-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 416.54, ALogP 3.97, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): COc1cccc(Nc2ncc3nc(CCc4ccccc4)c(=O)n(C)c3n2)c1
InChIKey: WBAISMGWMKRUJY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.44, ALogP 3.26, HBA 7, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): O=c1c2ccccc2oc2ccc(NCCCN3CCOCC3)cc12
InChIKey: MXYRASMCXVZAHG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 338.41, ALogP 3.08, HBA 5, HBD 1, PSA 54.71, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc(SCc3ccc(Br)cc3)n3[nH]c(=O)cc3n2)cc1
InChIKey: XIZSCFJFXQFGGB-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.33, ALogP 4.45, HBA 5, HBD 1, PSA 63.05, QED 0.49
Compound (SMILES): CCc1ccc(-c2[nH]c3c(c2-c2sc(C)c(C(=O)OC)c2O)c(=O)[nH]c(=O)n3C)cc1
InChIKey: PBPMBOWXWKOFRJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.49, ALogP 3.31, HBA 7, HBD 3, PSA 117.18, QED 0.42
Compound (SMILES): CCCC12CN3CC(CCC)(CN(C1)C3c1c[nH]c3ccc(OC)cc13)C2=O
InChIKey: JGYJXIVLUROVTG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.52, ALogP 3.96, HBA 4, HBD 1, PSA 48.57, QED 0.82
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1
InChIKey: FDSCBDMVGUCQIO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 400.49, ALogP 2.85, HBA 6, HBD 1, PSA 92.26, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
InChIKey: OKRQSXZWIRCGHG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 537.08, ALogP 3.21, HBA 6, HBD 1, PSA 103.02, QED 0.57
Compound (SMILES): CC(C)c1cccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NCc4ccco4)c2C3=O)c1
InChIKey: GWSQXYBZHJJRCF-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 485.56, ALogP 5.38, HBA 5, HBD 1, PSA 93.45, QED 0.36
Compound (SMILES): CC1=C2[C@@H]3OC(=O)[C@H](C)[C@H]3CC[C@@]2(C)C=CC1=O
InChIKey: XJHDMGJURBVLLE-UZOMYAKVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.31, ALogP 2.42, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): N[C@@H](C(=O)O)c1ccc(C(=O)O)c(O)c1
InChIKey: GXZSAQLJWLCLOX-SSDOTTSWSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 211.17, ALogP 0.17, HBA 4, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): CCN(CC)c1nc(-c2ccc(C(C)(C)C)cc2)nc2ccccc12
InChIKey: ZUKJOJKOPFLOOG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.48, ALogP 5.44, HBA 3, HBD 0, PSA 29.02, QED 0.64
Compound (SMILES): O=C(CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O)N1CCN(c2ccccc2)CC1
InChIKey: KZFMFOAISSXDJO-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 447.47, ALogP 2.93, HBA 7, HBD 0, PSA 84.47, QED 0.47
Compound (SMILES): CC(=O)c1cc2c(cc1N/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1)OCO2
InChIKey: YCSJIVGPAAZGMI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 454.48, ALogP 4.31, HBA 5, HBD 1, PSA 94.06, QED 0.35
Compound (SMILES): COc1ccc2c(c1)CCc1sc(NC(=O)c3cccc(Br)c3)nc1-2
InChIKey: YFPVYUCWWQCDOR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 415.31, ALogP 4.93, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@@H]1C#Cc1ccccc1
InChIKey: QFLOJAMZLQXHFS-AREMUKBSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 522.56, ALogP 5.16, HBA 7, HBD 1, PSA 107.77, QED 0.2
Compound (SMILES): CCCOC(=O)c1c(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)sc(C(=O)N(C)C)c1C
InChIKey: OJCFIQWDGRHVPO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 580.65, ALogP 5.92, HBA 8, HBD 1, PSA 101.49, QED 0.19
Compound (SMILES): C#CCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(OC)c(OC)cc21
InChIKey: AJHILFAEIMINGQ-DQRAZIAOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.45, ALogP 2.87, HBA 7, HBD 0, PSA 71.28, QED 0.62
Compound (SMILES): CCN(CCCNC(=O)c1cc2c(Cl)nc3ccccc3c2s1)Cc1ccccc1
InChIKey: IGVRLFUUUOFTKW-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 438, ALogP 5.74, HBA 4, HBD 1, PSA 45.23, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCCN3CCC(Cc4ccccc4)CC3)cnn2-c2ccccc2)CC1
InChIKey: QIJYPARIQBYAKU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 571.77, ALogP 5.67, HBA 6, HBD 1, PSA 79.7, QED 0.38
Compound (SMILES): COc1cccc(C(=O)c2cn(CC(=O)NCc3ccccc3Cl)c3nc(C)ccc3c2=O)c1
InChIKey: CJNMDMQZMGARFW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 475.93, ALogP 3.91, HBA 6, HBD 1, PSA 90.29, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)NC(C)c2c(-n3cccc3)sc(C)c2C)cc1F
InChIKey: GPPFXHPUOLKBIU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.48, ALogP 5.49, HBA 3, HBD 2, PSA 46.06, QED 0.63
Compound (SMILES): Cc1nc2cncnc2n(Cc2ccccc2Cl)c1=O
InChIKey: UAJNMFVMJKKEQG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.72, ALogP 2.2, HBA 5, HBD 0, PSA 60.67, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)c(C)c1
InChIKey: OFEZCNKEDGHPIN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.42, ALogP 3.68, HBA 3, HBD 3, PSA 70.23, QED 0.8
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2Cl)c1
InChIKey: UMAAUMRDDVSFFP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 394.88, ALogP 5.88, HBA 4, HBD 1, PSA 51.22, QED 0.47
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3cccc(C(C)=O)c3)c2)c1C
InChIKey: YENOFMGLMYURMK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.54, ALogP 6.08, HBA 5, HBD 1, PSA 77.4, QED 0.26
Compound (SMILES): O=C(Oc1ccccc1)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIKey: KRXJJHWWPVEBPR-QFIPXVFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.46, ALogP 4.17, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COc1ccc(-c2c3c(nc4sc(C(=O)Nc5cccc(OC)c5)c(N)c24)CC(C)(C)CC3=O)cc1
InChIKey: OUTQPNRWQNMFAM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 501.61, ALogP 5.97, HBA 7, HBD 2, PSA 103.54, QED 0.35
Compound (SMILES): COc1ccc(OC)c(NCc2cccn2-c2nnc(N3CCCCC3)s2)c1
InChIKey: AGEQXXXSKRATSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.52, ALogP 3.95, HBA 8, HBD 1, PSA 64.44, QED 0.65
Compound (SMILES): c1coc(CCNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: MQSQPFAQNYDQLL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 359.39, ALogP 4.27, HBA 6, HBD 1, PSA 69.41, QED 0.57
Compound (SMILES): O=C(CCCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1
InChIKey: NMHDSRSSYCCXAU-DURWOYGOSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.49, ALogP 4.4, HBA 5, HBD 2, PSA 103.78, QED 0.59
Compound (SMILES): CCOc1ccc2c(c1)N=C(c1cccs1)N=C(c1ccc(F)cc1)N2
InChIKey: RSKGTAWCJSSZMT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.43, ALogP 5.24, HBA 5, HBD 1, PSA 45.98, QED 0.69
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cn(CC(O)CN3CCc4ccccc43)c3ccccc23)cc1
InChIKey: INQWCQJCCIBZRS-NTCAYCPXSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.55, ALogP 4.97, HBA 5, HBD 1, PSA 54.7, QED 0.3
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(Cl)c(C(F)(F)F)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: OSFBFCAYQHRCPU-YYBDPVNQSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 682.11, ALogP 6.62, HBA 5, HBD 0, PSA 71.85, QED 0.16
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2)N1CCOCC1
InChIKey: AAMHSSOJGXBYDL-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 448.52, ALogP 4.61, HBA 4, HBD 0, PSA 49.85, QED 0.59
Compound (SMILES): Cc1sc(-c2cc3ccccc3oc2=O)nc1-c1ccc(Cl)cc1
InChIKey: KYCLSJVXORDAJJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 353.83, ALogP 5.55, HBA 4, HBD 0, PSA 43.1, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)c2csc3c2CCCCC3)c1
InChIKey: NOXFTVYHTMXUQJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.41, ALogP 4.28, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(Nc2ccc(F)c(Cl)c2)c2sccc23)c1
InChIKey: FRHLQPLPHBDWKC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.97, ALogP 5.32, HBA 8, HBD 1, PSA 89.25, QED 0.37
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)/C=C/c4ccco4)c3)nc2c1
InChIKey: JWZVDSKFDNLYPN-CMDGGOBGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.42, ALogP 5.66, HBA 4, HBD 1, PSA 68.27, QED 0.47
Compound (SMILES): COC(=O)C1(C)C=C2C(=C(C)C(=O)C2C)CN1
InChIKey: MTNRKOMGZJKEEQ-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 235.28, ALogP 0.98, HBA 4, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3cc4c(cc32)OCO4)cc1C
InChIKey: COZVYYIEEYESFX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 525.52, ALogP 3.25, HBA 10, HBD 1, PSA 130.48, QED 0.36
Compound (SMILES): [O-][n+]1c(CN2CCCCC2)nc2cccc3c2c1-c1ccccc1-3
InChIKey: XLBPYZGSLNDDSB-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 317.39, ALogP 3.5, HBA 3, HBD 0, PSA 43.07, QED 0.42
Compound (SMILES): CCC(CN(C)C)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: YHLSWJLBOMKEOE-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.54, ALogP 4.95, HBA 5, HBD 1, PSA 42.32, QED 0.57
Compound (SMILES): O=C(CSC1=NCCN1)Nc1ccccc1
InChIKey: WXLPLNAWWILGFY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 235.31, ALogP 1.32, HBA 4, HBD 2, PSA 53.49, QED 0.83
Compound (SMILES): COc1cc(OC)c2c(-c3cccc(-c4ccc(NC(C)=O)cc4)c3)cc(=O)oc2c1
InChIKey: GOWHQNKQQLXRLR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.45, ALogP 5.1, HBA 5, HBD 1, PSA 77.77, QED 0.46
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C[C@H]1COc3ccccc3O1)CC2
InChIKey: JVGBTTIJPBFLTE-SFHVURJKSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 379.46, ALogP 2.25, HBA 5, HBD 1, PSA 54.04, QED 0.89
Compound (SMILES): CS(=O)(=O)Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1
InChIKey: DESFKIKXGFCTRK-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 462.55, ALogP 2.93, HBA 9, HBD 1, PSA 119.73, QED 0.56
Compound (SMILES): Cc1ccc(SSc2cc(C)ccc2N)c(N)c1
InChIKey: JVMVDEPSFNPRMS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 276.43, ALogP 4.27, HBA 4, HBD 2, PSA 52.04, QED 0.65
Compound (SMILES): CN(C)c1ccc(C(C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)c(F)c1C#N
InChIKey: ZJZCCPYDUMJHKX-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 390.38, ALogP 0.15, HBA 9, HBD 1, PSA 140.19, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4cnccn4)C3)C2)cc1
InChIKey: KFBLAWNECUGGPB-OAQYLSRUSA-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 395.46, ALogP 2.65, HBA 5, HBD 1, PSA 87.66, QED 0.86
Compound (SMILES): CC(=O)OCCNC(=O)c1cccnc1
InChIKey: JQICNNKLTFYSLS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 208.22, ALogP 0.37, HBA 4, HBD 1, PSA 68.29, QED 0.57
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc(OCc2cc(=O)n3ccsc3n2)cc1
InChIKey: HYSXWBSUNKBAJK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.45, ALogP 3.35, HBA 7, HBD 1, PSA 81.93, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1
InChIKey: BERZOIKFONRNBA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 445.55, ALogP 3.08, HBA 7, HBD 0, PSA 70.81, QED 0.48
Compound (SMILES): COC(=O)NC(/C=C/c1ccco1)[C@@]1(C(=O)OC)CCCC1=O
InChIKey: NFLYEPJFTCENAY-UASWAOJYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.33, ALogP 1.93, HBA 6, HBD 1, PSA 94.84, QED 0.66
Compound (SMILES): COc1ccccc1Nc1c2c(nc3ccc(NC(=O)c4cccc(OC)c4OC)cc13)CCCC2
InChIKey: USLPIRWVTSYKSK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 483.57, ALogP 6.14, HBA 6, HBD 2, PSA 81.71, QED 0.33
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cc(F)cc(F)c3)nc3cncnc32)c1
InChIKey: LPBOFWIYYNPWKH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.35, ALogP 3.19, HBA 6, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(=S)Nc1ccccc1O
InChIKey: ZWVPZPGEROHVRY-ZHACJKMWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.37, ALogP 2.92, HBA 3, HBD 3, PSA 61.36, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: MHDCEMHEHWUTIV-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 5798.8 nM (pChEMBL 5.239999771118164)
Descriptors: MW 464.98, ALogP 4.46, HBA 5, HBD 0, PSA 66.4, QED 0.45
Compound (SMILES): CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3ccc(OCc4ccccc4)cc3)s2)cc1.[Cl-]
InChIKey: ZZCVRRJJAWXULF-UHFFFAOYSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.61, ALogP 6.97, HBA 4, HBD 1, PSA 38.03, QED 0.25
Compound (SMILES): CCOc1ccccc1N1CC(c2nc3ccccc3n2CCCCOc2ccccc2)CC1=O
InChIKey: RTQGBTWUDDXILJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 469.59, ALogP 5.81, HBA 5, HBD 0, PSA 56.59, QED 0.27
Compound (SMILES): O=c1c(=O)n(-c2ccc(F)c(F)c2)ccn1Cc1ccc(F)cc1Cl
InChIKey: PUHDOXNUCNIETB-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.73, ALogP 3.12, HBA 4, HBD 0, PSA 44, QED 0.67
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)Nc1ccccc1OC(F)F
InChIKey: WGBPWZBGRNRVBI-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  8720 nM (pChEMBL 5.059000015258789)
Descriptors: MW 435.38, ALogP 3.59, HBA 7, HBD 1, PSA 111.01, QED 0.38
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)n2Cc2ccc(CNC(=O)CO)cc2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: CFZSBNAICMKMRW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 592.65, ALogP 4.27, HBA 8, HBD 3, PSA 131.78, QED 0.21