lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(=O)cc(C(=O)Nc3nnc(CC(C)C)s3)oc2c1C
InChIKey: MYNFMNQLJIPIGG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.44, ALogP 3.71, HBA 6, HBD 1, PSA 85.09, QED 0.77
Compound (SMILES): CCOc1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: AMAGQBYTPFYVDR-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 394.92, ALogP 3.25, HBA 4, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): O=C(CNC(=O)c1cn2ccccc2n1)Nc1ccc(F)c(F)c1
InChIKey: YAHWZYDQVSGFSO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 330.29, ALogP 1.98, HBA 4, HBD 2, PSA 75.5, QED 0.77
Compound (SMILES): CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)cc3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: LIVIJZWILYYWLA-PLRPEPICSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 503.43, ALogP 4.88, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): Cc1c(C(=O)NCc2cccc(Cl)c2)sc2nc3n(c(=O)c12)CCC3
InChIKey: QLEGLGZZMGATRQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 373.87, ALogP 3.3, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(CN(Cc2ccccc2C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: QNAZBDJZUQXNMV-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 479.64, ALogP 5.86, HBA 4, HBD 0, PSA 63.68, QED 0.38
Compound (SMILES): CC1CCN(c2nc3ccc(C(=O)NCc4ccccc4)cc3s2)CC1
InChIKey: KHSOJGMKOYXJIH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 365.5, ALogP 4.46, HBA 4, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): CCn1c(C)c(C)c2cc(C(=O)NCc3ccc(N(C)C)cc3)ccc21
InChIKey: RNLDUDPRVPPVPW-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 349.48, ALogP 4.27, HBA 3, HBD 1, PSA 37.27, QED 0.75
Compound (SMILES): Cc1nnsc1C(=O)Oc1ccc(C#N)cc1
InChIKey: CMDOJNKTMDCULX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.26, ALogP 1.94, HBA 6, HBD 0, PSA 75.87, QED 0.6
Compound (SMILES): CN(C)CCCNc1cc(O)c2ncccc2c1
InChIKey: SDCQTXGQDSRPAX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: MALDI-TOF-MS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 129700 nM (pChEMBL 3.890000104904175)
Descriptors: MW 245.33, ALogP 2.3, HBA 4, HBD 2, PSA 48.39, QED 0.79
Compound (SMILES): O=C(/C=C\c1ccc(O)cc1)c1ccc(O)cc1O
InChIKey: DXDRHHKMWQZJHT-BAQGIRSFSA-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 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CCN1C(NCc2ccco2)=N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C
InChIKey: DFPUJGVQFSULNU-SFHVURJKSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.41, ALogP 3.39, HBA 6, HBD 1, PSA 67.07, QED 0.82
Compound (SMILES): NC(=O)c1ccccc1-c1nc(-n2ccnc2)c2ccccc2n1
InChIKey: YTPYBXMPHNSRAO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.34, ALogP 2.58, HBA 5, HBD 1, PSA 86.69, QED 0.63
Compound (SMILES): CC(C)NC(=O)N1CC2(CCN(C(=O)c3ccncc3)CC2)C1
InChIKey: BBGGAHUBQRTMGH-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 316.4, ALogP 1.74, HBA 3, HBD 1, PSA 65.54, QED 0.9
Compound (SMILES): Cc1cccc(C(C)C)c1NC(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12
InChIKey: ZJDMAUHHNOLIKE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 316227.8 nM (pChEMBL 3.5)
Descriptors: MW 444.58, ALogP 3.91, HBA 6, HBD 1, PSA 92.26, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)OC[C@H](CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-FQEVSTJZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): c1ccc2c(-n3ccnc3)nc(-c3ccoc3)nc2c1
InChIKey: KWJGQRFBNUOGQU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.27, ALogP 3.08, HBA 5, HBD 0, PSA 56.74, QED 0.56
Compound (SMILES): COc1ccc2c(CNCCc3ccco3)c(C(=O)O)n(Cc3ccc(F)cc3)c2c1
InChIKey: ABLQGYDUQFACHG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 422.46, ALogP 4.46, HBA 5, HBD 2, PSA 76.63, QED 0.39
Compound (SMILES): Clc1cccc(-n2ncc3c(NCCc4ccccc4)ncnc32)c1
InChIKey: NBRQHULULZMCCP-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 349.83, ALogP 4.12, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCc2nn(-c3ccccc3)nc2C)cc1
InChIKey: ZDOORYGEUCPFTP-QWHJYTHXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 581.67, ALogP 5.23, HBA 8, HBD 2, PSA 124.44, QED 0.18
Compound (SMILES): CC(CCc1ccccc1)NC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O
InChIKey: PZIUILCTKSAEFG-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 482.56, ALogP 4.68, HBA 5, HBD 1, PSA 68.92, QED 0.35
Compound (SMILES): CC1CCCCN1CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O
InChIKey: GIVZVNHUFAVLJK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 489.6, ALogP 3.92, HBA 6, HBD 1, PSA 72.16, QED 0.38
Compound (SMILES): COc1ccccc1CNc1cc(-c2ccccc2CN(C)C)ncn1
InChIKey: UGRGUXQARXUXJD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.45, ALogP 3.83, HBA 5, HBD 1, PSA 50.28, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)nc3sc(C(=O)Nc4ccc(F)cc4)c(N)c3c2-c2ccccc2Cl)c(C)c1
InChIKey: ROBSKSGHIHRGLO-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 559.07, ALogP 7.77, HBA 5, HBD 3, PSA 97.11, QED 0.21
Compound (SMILES): COc1ccccc1CNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2c1=O
InChIKey: USPJDLLARSUAAT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 491.57, ALogP 3.88, HBA 5, HBD 3, PSA 117.36, QED 0.36
Compound (SMILES): CCOc1ccc2nc(NC(=O)CN3C(=O)C4CCCCC4C3=O)sc2c1
InChIKey: XSFURZOKOSZRHN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 5507 nM (pChEMBL 5.260000228881836)
Descriptors: MW 387.46, ALogP 2.81, HBA 6, HBD 1, PSA 88.6, QED 0.8
Compound (SMILES): C=CCc1c(C)nc2nc(SCC(=O)Nc3ccc(OCC)cc3)nn2c1C
InChIKey: RUJLPNVMHHPOMS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 397.5, ALogP 3.6, HBA 7, HBD 1, PSA 81.41, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CCc4ccccc4)cc3s2)c(C)c1
InChIKey: YQZXGBIIKJQPHL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.64, ALogP 6.22, HBA 5, HBD 2, PSA 71.09, QED 0.3
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccn(Cc2ccccc2Cl)c1=O
InChIKey: IPNVSLCRUWWYQW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.79, ALogP 5.84, HBA 3, HBD 1, PSA 51.1, QED 0.48
Compound (SMILES): CCc1ccccc1N(CC)C(=O)C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: ZZLOTFATRAWNNY-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 432.52, ALogP 3.68, HBA 5, HBD 1, PSA 84.3, QED 0.64
Compound (SMILES): O=c1c2sc3ccccc3c2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccco1
InChIKey: FIMIIKGVMWACAI-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 422.89, ALogP 4.72, HBA 6, HBD 0, PSA 57.14, QED 0.42
Compound (SMILES): COC(=O)c1cc(Cl)ccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[nH]1
InChIKey: MKAQGGDTEQLZTB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 572.85, ALogP 3.54, HBA 8, HBD 2, PSA 135.29, QED 0.25
Compound (SMILES): CC(C1OC(C)(C)C(O)C1O)C1CC[C@@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)C3CC[C@@]12C
InChIKey: QVEUBDDZMCFHNJ-DPRPOUATSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.71, ALogP 5.7, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): COc1ccc2oc(=O)c(-c3nc(-c4cccs4)no3)cc2c1
InChIKey: GWVNKHCAGWHEJQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.33, ALogP 3.58, HBA 7, HBD 0, PSA 78.36, QED 0.54
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2C)nn1Cc1cc(C)no1
InChIKey: HRPYSYVOIXCWIK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 325.37, ALogP 3.38, HBA 6, HBD 0, PSA 70.15, QED 0.67
Compound (SMILES): COc1ccc(OC)c2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccc(F)cc4)CC3)nc12
InChIKey: AEMCUKKSEGNPHS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.58, ALogP 2.97, HBA 8, HBD 0, PSA 89.04, QED 0.47
Compound (SMILES): COc1cc2c(cc1O)[C@H]1Cc3ccc(OC)c(O)c3CN1CC2
InChIKey: KNWVMRVOBAFFMH-OAHLLOKOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccco3)C2)cc1
InChIKey: GISVRWIJVSUBTM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 413.46, ALogP 3.63, HBA 6, HBD 1, PSA 105.12, QED 0.66
Compound (SMILES): O=C(Nc1ccc2nc(SCC(=O)N3CCCc4ccccc43)sc2c1)c1cccc(F)c1
InChIKey: LZKHEJSKICFFAJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.59, ALogP 5.76, HBA 5, HBD 1, PSA 62.3, QED 0.37
Compound (SMILES): Cc1ccc(OCC(=O)OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1C
InChIKey: RZTQULUQWOTGLJ-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 427.53, ALogP 3.94, HBA 8, HBD 0, PSA 82.79, QED 0.55
Compound (SMILES): Cc1nc2cnc(Nc3ccccc3)nc2n(Cc2cccs2)c1=O
InChIKey: CXYIIIVMKSSYEB-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.42, ALogP 3.35, HBA 7, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): COc1cc(SC)ccc1C(=O)NNC(=O)c1cc(C)oc1C
InChIKey: XPUWTFPSOXLEBO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 334.4, ALogP 2.7, HBA 5, HBD 2, PSA 80.57, QED 0.66
Compound (SMILES): Cc1ccc(-c2nn3c(-c4ccccc4C)nnc3c3ccccc23)cc1
InChIKey: OSJZVZFTACPCTH-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 350.43, ALogP 5.23, HBA 4, HBD 0, PSA 43.08, QED 0.44
Compound (SMILES): CC(NCC1COc2ccccc2O1)C1COc2ccccc2O1
InChIKey: HEBNAYZDCNQROW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.38, ALogP 2.64, HBA 5, HBD 1, PSA 48.95, QED 0.94
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)C(O)C[C@@]3(C)C(=CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@@]43C)C2C1
InChIKey: YKOPWPOFWMYZJZ-LVNWKTOKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1
InChIKey: RLSHSFFRXWTKLH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 313.38, ALogP 3.08, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC#CCOC(=O)C1=CCCN(C)C1
InChIKey: LBFWTPRSXIRKMZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor DM1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P16395
Assay: Displacement of [3H]QNB from Drosophila melanogaster mAChR by scintillation counting
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 193.25, ALogP 0.81, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CN1CCN(c2ncnc3ccc(-c4ccccc4C(F)(F)F)cc23)CC1
InChIKey: ICYBZDGFVODRMW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.39, ALogP 4.07, HBA 4, HBD 0, PSA 32.26, QED 0.68
Compound (SMILES): COc1cccc(-c2ccc3ncnc(N4CCOCC4)c3c2)c1
InChIKey: FUYDRHGTCCRZLN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.38, ALogP 3.14, HBA 5, HBD 0, PSA 47.48, QED 0.74
Compound (SMILES): CC1(C)CO[C@H](CC(=O)O)CN1
InChIKey: SEYCKMQSPUVYEF-ZCFIWIBFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 173.21, ALogP 0.23, HBA 3, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): CC(=O)NCCNc1nc2c(-c3cccc(C)c3)nnn2c2ccc(Cl)cc12
InChIKey: WYJNIQBPGKKPHU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.87, ALogP 3.45, HBA 6, HBD 2, PSA 84.21, QED 0.51
Compound (SMILES): CCCCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc21
InChIKey: MDSZUHOJNMNHJP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.55, ALogP 4.47, HBA 7, HBD 2, PSA 101.8, QED 0.39
Compound (SMILES): COc1ccc2oc(C(=O)Nc3nc(C)cs3)c(C)c2c1
InChIKey: NNABLHLECKFPRN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 302.36, ALogP 3.77, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): O=C(c1ccco1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: DHFCENHHKCIZRR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.55, ALogP 5.39, HBA 3, HBD 0, PSA 36.69, QED 0.57
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)CN(c1ccncc1)C2
InChIKey: UCRVBMDMMQNGEE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 443.39, ALogP 4.86, HBA 3, HBD 0, PSA 36.44, QED 0.62
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: GIAMVRDVQAQVCG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.47, ALogP 3.59, HBA 7, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)sc2nc(-c4ccc(OC)cc4)cn23)cc1
InChIKey: UUIJENSZDMAQOG-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 429.5, ALogP 5.49, HBA 6, HBD 1, PSA 64.86, QED 0.4
Compound (SMILES): COc1cccc(CSc2nc3ccncc3n2CC(=O)Nc2ccc(OC)c(OC)c2OC)c1
InChIKey: GOEODRWCKXNMJP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.57, ALogP 4.4, HBA 9, HBD 1, PSA 96.73, QED 0.32
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)NCc3ccccc3Cl)cc3c2N1CC3
InChIKey: WEMDARSGVXCXMH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 376.87, ALogP 2.65, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CCOCCc1nnc(NC(=O)C(=O)c2cc(C)n(-c3ccc(C)c(C)c3)c2C)s1
InChIKey: SQVOYLKQUNMSPI-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 426.54, ALogP 3.96, HBA 7, HBD 1, PSA 86.11, QED 0.33
Compound (SMILES): Cc1cc(C)c(NC(=O)Cc2ccc(-n3c(C)nc4cccnc43)cc2)c(C)c1
InChIKey: VRHMMXXNWMNWCS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.48, ALogP 4.84, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): N=C(N)NN=C(/C=C/c1ccc([N+](=O)[O-])o1)/C=C/c1ccc([N+](=O)[O-])o1
InChIKey: XQCFHQBGMWUEMY-ZPUQHVIOSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.29, ALogP 2.25, HBA 8, HBD 3, PSA 186.82, QED 0.29
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C3=N1
InChIKey: GCKPUCBRHJLFFM-SZUKKWSHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 593.54, ALogP 2.39, HBA 10, HBD 1, PSA 140.67, QED 0.41
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC3CC3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12
InChIKey: XFICCHYRRQQJTQ-SOXKNYABSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 512.61, ALogP 3.69, HBA 7, HBD 0, PSA 108.82, QED 0.48
Compound (SMILES): CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc([N+](=O)[O-])cc2)nc1C
InChIKey: OKQAGRZBGCMFND-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  38100 nM (pChEMBL 4.419000148773193)
Descriptors: MW 483.46, ALogP 3.91, HBA 10, HBD 1, PSA 153.08, QED 0.23
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)N(CCO)Cc3ccccc3)C2=O)cc1OC
InChIKey: PXXQGCNXIUPISF-QNGOZBTKSA-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 486.62, ALogP 3.32, HBA 7, HBD 1, PSA 79.31, QED 0.41
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3cccc(C(F)(F)F)c3)coc2c1
InChIKey: YHJCUXRLDRZCHP-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 333.31, ALogP 4.94, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)on2)c1
InChIKey: HWEKTRGXKVWUQW-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 421.45, ALogP 3.04, HBA 7, HBD 0, PSA 77.27, QED 0.63
Compound (SMILES): CC(C)Cn1cc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc2c1=O
InChIKey: ZVDPGRAXTYGVMF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.51, ALogP 5.03, HBA 4, HBD 1, PSA 57.58, QED 0.58
Compound (SMILES): CSc1cccc(N2CC(C(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)CC2=O)c1
InChIKey: KKZYRCRIKFFLTM-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 521.64, ALogP 2.93, HBA 7, HBD 2, PSA 121.5, QED 0.44
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)NCc3ccc(Cl)cc3)o2)cc1
InChIKey: WCEHNYKXOMBDMQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.89, ALogP 4.2, HBA 6, HBD 1, PSA 77.25, QED 0.57
Compound (SMILES): CCOc1ccc2nc(N3CCCC(C(=O)NCCc4ccc(OC)cc4OC)C3)sc2c1
InChIKey: LXBVAYXWKMTBED-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.61, ALogP 4.29, HBA 7, HBD 1, PSA 72.92, QED 0.5
Compound (SMILES): CSc1ccc(CCNC(=O)c2ccc(-n3c(C)cc4c3CCC(C)C4)cc2)cc1
InChIKey: LBQBUWFLBVMJPB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.61, ALogP 5.6, HBA 3, HBD 1, PSA 34.03, QED 0.53
Compound (SMILES): COC(C1CCCCC1)C(C)C(OCc1cccc(Br)c1)C(C)CO
InChIKey: DMJFQFIGRLPWIE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.4, ALogP 5.19, HBA 3, HBD 1, PSA 38.69, QED 0.61
Compound (SMILES): CSc1ccc(CCNC(=O)Cn2nc(C)n3c(cc4sccc43)c2=O)cc1
InChIKey: JMUGJSCXBWYABB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.54, ALogP 3.1, HBA 7, HBD 1, PSA 68.4, QED 0.49
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1Br
InChIKey: RKAMRURVOILRPE-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 495.42, ALogP 6.65, HBA 3, HBD 2, PSA 67.43, QED 0.4
Compound (SMILES): Cc1c(CCNC(=O)Cc2ccc(F)cc2)sc2nc(-c3ccc(F)cc3)nn12
InChIKey: WKVKXNDKDFKHIX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 412.47, ALogP 3.95, HBA 5, HBD 1, PSA 59.29, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3cccc(C)c3)c2)c1C
InChIKey: MKVFFWVORLBZQQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.53, ALogP 6.19, HBA 4, HBD 1, PSA 60.33, QED 0.37
Compound (SMILES): c1csc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)c1
InChIKey: MZNDHAIFIYNGFY-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 349.42, ALogP 4.58, HBA 6, HBD 1, PSA 47.79, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(c2ccco2)S(=O)(=O)c2ccccc2)cc1
InChIKey: GYIGGEXDWQXCAR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.5, ALogP 3.08, HBA 5, HBD 1, PSA 93.45, QED 0.65
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccs2)cc1OC
InChIKey: FLHBTIDYDRABCO-FNORWQNLSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 274.34, ALogP 3.66, HBA 4, HBD 0, PSA 35.53, QED 0.62