lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1/c(=N/C(=O)CSCC(=O)Nc2nccs2)sc2ccccc21
InChIKey: JPDMUHBVMTVDPV-MNDPQUGUSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.53, ALogP 2.98, HBA 7, HBD 1, PSA 76.35, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=c2\oc3c(OC)cccc3cc2S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: HIPYUXUBNFJHJU-QPLCGJKRSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 67130 nM (pChEMBL 4.170000076293945)
Descriptors: MW 544.61, ALogP 3.39, HBA 9, HBD 1, PSA 133.5, QED 0.33
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1ccncc1
InChIKey: KVTHRYYEAVTAKK-ZVHZXABRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 412.41, ALogP 3.61, HBA 7, HBD 1, PSA 115.31, QED 0.3
Compound (SMILES): O=S1(=O)N=C(N(CCO)/N=C/c2ccccc2)c2ccccc21
InChIKey: DAAZAPCUEHVOIL-SFQUDFHCSA-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 329.38, ALogP 1.46, HBA 5, HBD 1, PSA 82.33, QED 0.68
Compound (SMILES): S=C(NCCc1ccccc1)N/N=C/c1c(Cl)cccc1Cl
InChIKey: LURCYJYDIPFUQL-RGVLZGJSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.29, ALogP 4.03, HBA 2, HBD 2, PSA 36.42, QED 0.48
Compound (SMILES): COc1cccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccs3)c(OC)c2)c1
InChIKey: PLNQMSIQYKWGJI-DHRITJCHSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 467.5, ALogP 2.86, HBA 8, HBD 2, PSA 115.32, QED 0.22
Compound (SMILES): Cc1nnc(C)n1/N=C/c1cccc(Oc2ccccc2)c1
InChIKey: CSPGMDKBWZOPIE-LDADJPATSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.34, ALogP 3.57, HBA 5, HBD 0, PSA 52.3, QED 0.69
Compound (SMILES): O=C(CO/N=C/c1ccccc1)Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: GLTFPNMEONMXCJ-AERZKKPOSA-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 344.24, ALogP 3.37, HBA 3, HBD 1, PSA 50.69, QED 0.3
Compound (SMILES): C/C(CCc1ccccc1)=N\NC(=O)C1C2CCCCC21
InChIKey: WAUKWYJESPFVEF-CPNJWEJPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.4, ALogP 3.55, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): FC(F)(F)c1cccc(N/N=C/c2ccccc2)c1
InChIKey: YGQMRHVBSZEJBJ-VCHYOVAHSA-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 264.25, ALogP 4.15, HBA 2, HBD 1, PSA 24.39, QED 0.65
Compound (SMILES): COc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(F)cc2)ccc1O
InChIKey: JBIBTPVATBCXQI-RGVLZGJSSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  35750 nM (pChEMBL 4.447000026702881)
Descriptors: MW 359.36, ALogP 2.41, HBA 5, HBD 3, PSA 100.02, QED 0.52
Compound (SMILES): C/C(=N\NC(=O)CSc1ncccn1)c1ccc2c(c1)OCCO2
InChIKey: YBDUAMLADRBNIB-YBFXNURJSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.4, ALogP 1.88, HBA 7, HBD 1, PSA 85.7, QED 0.39
Compound (SMILES): O=C(CCC(=O)Nc1ccccc1)N/N=C/C=C/c1ccccc1
InChIKey: LPLJVVMKXBFBHN-BFTAXVNQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.38, ALogP 3.22, HBA 3, HBD 2, PSA 70.56, QED 0.61
Compound (SMILES): CC(C)(NO)/C(=N\O)c1ccc(Cl)cc1.Cl
InChIKey: GZANBZIFRURNKS-MWMYENNMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 228.68, ALogP 2.28, HBA 4, HBD 3, PSA 64.85, QED 0.42
Compound (SMILES): CC(=O)N/N=C(/C)c1ccc(NC(=O)c2csc(C)c2C)cc1
InChIKey: RYKJAFFXSFBGRR-ODLFYWEKSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 329.43, ALogP 3.48, HBA 4, HBD 2, PSA 70.56, QED 0.67
Compound (SMILES): O=C(N/N=C\c1coc2ccccc2c1=O)c1ccco1
InChIKey: QPWYTVJOHDQBDN-PXNMLYILSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 282.25, ALogP 2.15, HBA 5, HBD 1, PSA 84.81, QED 0.59
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)CN2CCSCC2)cc1
InChIKey: OCRDUIJYEBHFNP-LFIBNONCSA-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 = 398107.2 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 307.42, ALogP 1.58, HBA 5, HBD 1, PSA 53.93, QED 0.64
Compound (SMILES): O/N=C1\CCCCc2ccccc21
InChIKey: ADICYZCHPFSRFC-VAWYXSNFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 175.23, ALogP 2.59, HBA 2, HBD 1, PSA 32.59, QED 0.37
Compound (SMILES): COC(=O)c1nc2n(n1)C(c1cc(OC)ccc1OC)/C(=C(\O)OC1CCCCC1)C(C)=N2
InChIKey: WIJUPWFMZGWZRG-DYTRJAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.5, ALogP 3.9, HBA 10, HBD 1, PSA 117.29, QED 0.51
Compound (SMILES): CCc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1
InChIKey: BCALKRCMDLQBEO-FOCLMDBBSA-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 458.54, ALogP 4.8, HBA 6, HBD 2, PSA 101.05, QED 0.29
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1cccs1
InChIKey: FJLQPCRQLSAFGY-KPKJPENVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.35, ALogP 2.88, HBA 4, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): Cc1ccccc1NC(C)C(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: HOBPQBWBWAERDT-CIAFOILYSA-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 320.4, ALogP 3.43, HBA 3, HBD 3, PSA 69.28, QED 0.5
Compound (SMILES): OCCN(/C=N/C1=NN(c2cccc(C(F)(F)F)c2)CC1)CCO
InChIKey: XYFAJWUSZUVHIP-YBFXNURJSA-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 = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.34, ALogP 1.54, HBA 5, HBD 2, PSA 71.66, QED 0.61
Compound (SMILES): COc1ccc(/N=C2/S/C(=C\c3ccc(C)o3)C(=O)N2CC(C)C)cc1
InChIKey: ZVADKSUXXXGOOQ-HVEIJDALSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.47, ALogP 4.86, HBA 5, HBD 0, PSA 55.04, QED 0.71
Compound (SMILES): COC(C(=O)N/N=C(\C)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIKey: FBMJWZSWRHYBLP-PXLXIMEGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.45, ALogP 4.21, HBA 3, HBD 1, PSA 50.69, QED 0.66
Compound (SMILES): CCOc1cc(/C=N/Nc2ccccc2Cl)ccc1OCC(=O)O
InChIKey: CLULTQBTYJWINS-VXLYETTFSA-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 348.79, ALogP 3.65, HBA 5, HBD 2, PSA 80.15, QED 0.56
Compound (SMILES): C/C(=N/NC(=O)c1sc(=S)n(C)c1C)c1ccccc1
InChIKey: PJDJXYFQRBXBFX-DHDCSXOGSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.43, ALogP 3.28, HBA 5, HBD 1, PSA 46.39, QED 0.54
Compound (SMILES): CCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)CC)cc2)ccc1OC(=O)c1ccccc1
InChIKey: NCAMWRRUJCGZPI-PKAZHMFMSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 459.5, ALogP 4.42, HBA 6, HBD 2, PSA 106.09, QED 0.21
Compound (SMILES): Cc1ccc(-n2cccc2/C=N/n2cnnc2)cc1Cl
InChIKey: ZHMMEPDYGPMYLJ-QGMBQPNBSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.74, ALogP 2.91, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): Cc1cccc(NCC(=O)N/N=C/c2cccc(Br)c2)c1
InChIKey: FFRBDQWUCNLGLB-VXLYETTFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.23, ALogP 3.32, HBA 3, HBD 2, PSA 53.49, QED 0.64
Compound (SMILES): O=C(CNc1ccc2c(c1)OCO2)N/N=C\c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: SDLOSIWQGIOWEX-NVJOKUIPSA-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 444.47, ALogP 4.12, HBA 6, HBD 2, PSA 76.88, QED 0.33
Compound (SMILES): C(=N/Nc1nn[nH]n1)\c1ccccc1
InChIKey: JMOPXACZQKGJNN-RMKNXTFCSA-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 188.19, ALogP 0.65, HBA 5, HBD 2, PSA 78.85, QED 0.55
Compound (SMILES): Cc1nn(C)cc1/C=N/NC(=O)c1ccc2c(c1)OCO2
InChIKey: ORHFBEDALJEIIX-GIDUJCDVSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 286.29, ALogP 1.22, HBA 6, HBD 1, PSA 77.74, QED 0.68
Compound (SMILES): Cc1c(NC(=O)/C(O)=C/C(=O)c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: ADPPCBHJHMDFHW-PDGQHHTCSA-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 456.3, ALogP 3.51, HBA 6, HBD 2, PSA 93.33, QED 0.35
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2-c2cccs2)c1
InChIKey: JLIGEMBNADNKAK-OQLLNIDSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.41, ALogP 3.19, HBA 7, HBD 1, PSA 52.3, QED 0.59
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)CNC(=O)C2COc3ccccc3O2)c(OC)c1
InChIKey: FBKZWAXAPYTRPE-YDZHTSKRSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 413.43, ALogP 1.5, HBA 7, HBD 2, PSA 107.48, QED 0.53
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1
InChIKey: CFRJVUZGMUSBHO-VXLYETTFSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.34, ALogP 2.13, HBA 7, HBD 2, PSA 128.44, QED 0.41
Compound (SMILES): COc1ccc(/C=N\NC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: WZAAGQKCHACYHP-YSMPRRRNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 446.46, ALogP 3, HBA 6, HBD 2, PSA 122.93, QED 0.3
Compound (SMILES): CC(C)(C)c1nn2cnnc2n(/N=C/c2ccc(O)cc2)c1=O
InChIKey: WWURDPCILFJHQC-CAOOACKPSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.33, ALogP 1.17, HBA 8, HBD 1, PSA 97.67, QED 0.72
Compound (SMILES): CN(C)c1ccc(/C=N\NC(=O)CC#N)cc1
InChIKey: RWGFQNBYOYUCIU-ZROIWOOFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 230.27, ALogP 1.12, HBA 4, HBD 1, PSA 68.49, QED 0.62
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)n2c(s/c(=C/c3ccccc3)c2=O)=N1
InChIKey: MONIZKDGSOVJSD-RCCKNPSSSA-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 455.54, ALogP 3.78, HBA 6, HBD 1, PSA 76.6, QED 0.51
Compound (SMILES): CCOC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: VBGDKFQXGPPXFG-RIYZIHGNSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 231.25, ALogP 2.25, HBA 3, HBD 2, PSA 66.48, QED 0.63
Compound (SMILES): CC1CCCC/C1=N\NS(=O)(=O)c1ccc(Br)cc1
InChIKey: UFKAWKPRQKMKDU-FYWRMAATSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.26, ALogP 3.29, HBA 3, HBD 1, PSA 58.53, QED 0.85
Compound (SMILES): O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: AHHUWLPSBWROLM-JJJRJKGESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 471.59, ALogP 4.65, HBA 9, HBD 1, PSA 110.38, QED 0.2
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc(N(C)C)cc2)c(OC)c1
InChIKey: VUIKSCNZISZPCD-OEAKJJBVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.46, ALogP 2.9, HBA 6, HBD 2, PSA 92.26, QED 0.53
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/N1CCOCC1
InChIKey: IKKKZBSPJWVTJY-LFIBNONCSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 286.34, ALogP 1.55, HBA 6, HBD 1, PSA 62.88, QED 0.87
Compound (SMILES): C/N=C1\c2ccccc2CN1c1cccc(C(=O)OC)c1
InChIKey: KCBFTSOINRMBJZ-FBMGVBCBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.33, ALogP 2.87, HBA 3, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1C(C)C
InChIKey: WQYBSIXJRLJKJP-OMCISZLKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.4, ALogP 1.49, HBA 10, HBD 2, PSA 137.11, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(C(=O)N/N=C(\C)c2ccc(OC)c(OC)c2)cc1
InChIKey: LOXHQRONANXMPA-PXLXIMEGSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.47, ALogP 3.7, HBA 5, HBD 1, PSA 63.16, QED 0.57
Compound (SMILES): CN1c2ccccc2C(O)=C(/C=N/c2ccc(F)cc2)S1(=O)=O
InChIKey: WZZYSOMSPQEJMV-VCHYOVAHSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 332.36, ALogP 3.23, HBA 4, HBD 1, PSA 69.97, QED 0.86
Compound (SMILES): CCOC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F
InChIKey: YBQNZFZTWPWOKO-HQYXKAPLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.17, ALogP 2.46, HBA 3, HBD 1, PSA 50.69, QED 0.3
Compound (SMILES): CCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12
InChIKey: UCYLZPBYKHEDGP-DHRITJCHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.45, ALogP 2.97, HBA 7, HBD 2, PSA 111.08, QED 0.39
Compound (SMILES): COc1cc(Br)cc(/C=N\c2cccc(C(F)(F)F)c2)c1O
InChIKey: ABXMVSRKEJYYIC-ZBKNUEDVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.16, ALogP 4.93, HBA 3, HBD 1, PSA 41.82, QED 0.77
Compound (SMILES): Cc1ccc(C)c(/C=N/NC(=S)NC(C)C)c1
InChIKey: YBCONZVUKUFMEV-RIYZIHGNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 249.38, ALogP 2.51, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): CCC/C(=N\NC(=O)Cc1csc(N2CCOCC2)n1)c1ccccc1
InChIKey: TYQXGZQTDMJADN-HEHNFIMWSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.49, ALogP 2.84, HBA 6, HBD 1, PSA 66.82, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C/c1cc2ccccc2nc1Cl
InChIKey: CTEVVGAECWBNSP-VCHYOVAHSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 326.74, ALogP 4.24, HBA 5, HBD 1, PSA 80.42, QED 0.34
Compound (SMILES): CN(/N=C/c1ccc(C(C)(C)C)cc1)C1=NCCN1
InChIKey: OCULNCOAZKRYLE-WOJGMQOQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 258.37, ALogP 2.21, HBA 4, HBD 1, PSA 39.99, QED 0.65
Compound (SMILES): Cc1cnc(C(=O)OCC(=O)/N=c2\sccn2Cc2ccccc2Cl)cn1
InChIKey: PZGFXQFYYVMZBD-PYCFMQQDSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.86, ALogP 2.63, HBA 7, HBD 0, PSA 86.44, QED 0.61
Compound (SMILES): CC[N+](C)(CC)CCC/C(=N/O)C(O)(c1ccccc1)c1ccccc1.[I-]
InChIKey: UWEOQGBQZLXXFI-VZXGSGAOSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 5575 nM (pChEMBL 5.25)
Descriptors: MW 355.5, ALogP 4.02, HBA 3, HBD 2, PSA 52.82, QED 0.31
Compound (SMILES): COc1ccccc1/N=C1\SC(C)CN1C(=O)C1CCC1
InChIKey: BJFNFLHTWLZHFS-MSUUIHNZSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.42, ALogP 3.45, HBA 4, HBD 0, PSA 41.9, QED 0.86
Compound (SMILES): CCN(CC)c1ccc(/C=N/NS(=O)(=O)c2ccc(CNC(C)=O)cc2)cc1
InChIKey: ARRHTJXBWDYMTK-PXLXIMEGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.52, ALogP 2.48, HBA 5, HBD 2, PSA 90.87, QED 0.5
Compound (SMILES): COc1ccc(N=C(C)N(C)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1.I
InChIKey: JHLNYNQTTUUNTO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 395.91, ALogP 3.31, HBA 4, HBD 1, PSA 71, QED 0.58
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c1
InChIKey: XOXOGWHRRDLQMJ-AFUMVMLFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.42, ALogP 4.37, HBA 4, HBD 1, PSA 67.24, QED 0.43
Compound (SMILES): Cn1c(N/N=C/c2ccccc2)nc2sc3c(c2c1=O)CCC3
InChIKey: KRAXNCNXVYNIKJ-VCHYOVAHSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.41, ALogP 2.93, HBA 6, HBD 1, PSA 59.28, QED 0.6
Compound (SMILES): COc1ccc(/C=N/NC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1
InChIKey: KQMNZWQENYLPSX-DNTJNYDQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.3, ALogP 2.03, HBA 5, HBD 1, PSA 72.69, QED 0.66
Compound (SMILES): CC(C)=CCC/C(C)=C/C=N/NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: DCVHIRLMZUUDEG-JOEZZVDMSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.37, ALogP 4, HBA 4, HBD 1, PSA 84.6, QED 0.36
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(C(=O)N/N=C/c3ccncc3)c2)c1
InChIKey: JESWWKBWGVYTIC-OEAKJJBVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.4, ALogP 3.41, HBA 4, HBD 2, PSA 83.45, QED 0.54
Compound (SMILES): Cc1ccc(/C=N/N2C(=O)c3ccccc3NC2c2ccc(C)cc2)cc1
InChIKey: VFYVXUGWRNWRCS-BUVRLJJBSA-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 355.44, ALogP 4.9, HBA 3, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): N#Cc1ccc(C(=O)N/N=C/c2cn(CC(=O)O)c3ccccc23)c(F)c1
InChIKey: HDQLNJCDWNSLGE-LSFURLLWSA-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 364.34, ALogP 2.5, HBA 5, HBD 2, PSA 107.48, QED 0.54
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2cccs2)cc1
InChIKey: DKGGXSRZRBVNOU-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.41, ALogP 3.19, HBA 7, HBD 1, PSA 52.3, QED 0.59
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccccc1F
InChIKey: VSMQSUVRUZWDCC-SRZZPIQSSA-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 356.79, ALogP 3.74, HBA 4, HBD 1, PSA 59.28, QED 0.57
Compound (SMILES): COc1ccc(/C=N/n2cncn2)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: TTZQBZLVDIWQQY-YAXRCOADSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 327.3, ALogP 1.32, HBA 9, HBD 0, PSA 113.26, QED 0.38
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2c(ccc3ccccc32)oc1=O
InChIKey: KNRJSECZTYLIPA-WSDLNYQXSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  15624 nM (pChEMBL 4.806000232696533)
Descriptors: MW 418.37, ALogP 4.6, HBA 8, HBD 1, PSA 140.88, QED 0.16
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cc(OC)ccc1OC
InChIKey: BBYRIVDZEPWWFW-ZBJSNUHESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.46, ALogP 4.47, HBA 6, HBD 1, PSA 77.35, QED 0.73
Compound (SMILES): O=C(N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C1COc2ccccc2O1
InChIKey: WRKGUVAXLIASQU-NHDPSOOVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.36, ALogP 3.14, HBA 7, HBD 1, PSA 116.2, QED 0.4
Compound (SMILES): C#CCOc1c(Br)cc(/C=N\NC(=O)CN2CCOCC2)cc1OCC
InChIKey: GCVJWKDLOOBZOI-NDENLUEZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.3, ALogP 1.64, HBA 6, HBD 1, PSA 72.39, QED 0.39
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=O)c2ccc(Br)cc2)c1O
InChIKey: XXKAPYBGSWCLFA-CNHKJKLMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.2, ALogP 2.11, HBA 5, HBD 3, PSA 94.81, QED 0.57
Compound (SMILES): COc1nc(N/N=C/c2ccc(C)cc2)nc(N2CCCCC2)n1
InChIKey: ZVWNVSYVAGWVGB-LDADJPATSA-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 326.4, ALogP 2.62, HBA 7, HBD 1, PSA 75.53, QED 0.67
Compound (SMILES): CCOc1ccccc1/C=N/NC(=O)c1cccc(Cl)c1
InChIKey: ZQCSVSUWNPYHQZ-WOJGMQOQSA-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 302.76, ALogP 3.5, HBA 3, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccco1
InChIKey: HDVJJSVOZUJWOG-SRZZPIQSSA-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.35, ALogP 2.67, HBA 7, HBD 1, PSA 103.02, QED 0.31
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1ccc(COc2ccc3c(c2)CCC3)o1
InChIKey: YMXPRQQHKZCVOY-YDZHTSKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.41, ALogP 3.82, HBA 5, HBD 2, PSA 84.06, QED 0.51
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/NC(=O)CN(c3ccc(C)cc3C)S(C)(=O)=O)c2C)cc1
InChIKey: MAOYSSCBXUUFQL-CVKSISIWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.61, ALogP 3.94, HBA 5, HBD 1, PSA 83.77, QED 0.42
Compound (SMILES): Brc1ccccc1/C=N/Nc1ccccn1
InChIKey: SGSPROIRLDALLE-OQLLNIDSSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 276.14, ALogP 3.29, HBA 3, HBD 1, PSA 37.28, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(ncn2CCC(=O)N/N=C/c2ccccc2)n(C)c1=O
InChIKey: HGCGRFPGSORZEN-VXLYETTFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.37, ALogP -0.03, HBA 8, HBD 1, PSA 103.28, QED 0.51
Compound (SMILES): Cc1cccc(C)c1-n1c(C)cc(/C=N/NC(=O)c2ccncc2)c1C
InChIKey: GTHDNWWPSLNDPT-YDZHTSKRSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.43, ALogP 3.87, HBA 4, HBD 1, PSA 59.28, QED 0.58
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/[C@@H](OC)[C@H](C)/C=C/CC(=O)OC)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: BPWPDBQKMAKHJI-XAWLFGKHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 562.66, ALogP 4.07, HBA 10, HBD 1, PSA 123.14, QED 0.1
Compound (SMILES): O=C(CO/N=C/c1ccc2c(c1)OCO2)Nc1cccc(Br)c1
InChIKey: QMWJWOTXYXRCMG-QGMBQPNBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.19, ALogP 3.17, HBA 5, HBD 1, PSA 69.15, QED 0.64
Compound (SMILES): CN(C)/C=N/c1nc(-c2ccc3c(c2)OCO3)cs1
InChIKey: AHYPQQDJTFMEJW-VGOFMYFVSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.33, ALogP 2.76, HBA 5, HBD 0, PSA 46.95, QED 0.64
Compound (SMILES): CCN1C(=O)/C(=c2\s/c(=C3\Sc4ccccc4N3C)c(=O)n2C)N(C)C1=S
InChIKey: WJFRXVLFWDAQCL-OHCYLCFFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.57, ALogP 0.94, HBA 7, HBD 0, PSA 48.79, QED 0.64
Compound (SMILES): COc1ccc(-c2[nH]ncc2/C=N\NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: NTFIDZRYJAJSIT-JAIQZWGSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.85, ALogP 3.05, HBA 5, HBD 2, PSA 96.44, QED 0.5