lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)NCc1ccccc1
InChIKey: KPZKVFUTMXFURV-NRFANRHFSA-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 461.54, ALogP 3.43, HBA 5, HBD 3, PSA 100.29, QED 0.33
Compound (SMILES): CN(C)c1nc(C=C(C#N)C#N)c(Cl)n1-c1ccc(F)cc1
InChIKey: HFGHWXXQKWQBJJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.74, ALogP 3.16, HBA 5, HBD 0, PSA 68.64, QED 0.82
Compound (SMILES): Cc1ccc2nc(O)c3cc(C(=O)N4CCN(C(=O)c5ccco5)CC4)sc3c2c1
InChIKey: VDAXHPGBJCRVTD-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 421.48, ALogP 3.65, HBA 6, HBD 1, PSA 86.88, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)C2CC(=O)Nc3ncnn32)c(C)c1
InChIKey: DFDSXSIGTTWVGK-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 285.31, ALogP 1.42, HBA 5, HBD 2, PSA 88.91, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)N2CCC(c3nc(O)c4nnn(Cc5c(F)cccc5Cl)c4n3)CC2)cc1
InChIKey: IKBOEFMVMXFSLQ-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 495.95, ALogP 4.49, HBA 7, HBD 2, PSA 109.06, QED 0.43
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(F)cc(F)cc3s2)cc1.Cl
InChIKey: SNGDJQKBVJWZAX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 544.65, ALogP 5, HBA 6, HBD 0, PSA 73.82, QED 0.3
Compound (SMILES): COCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: HWJHNDCTZXUJBL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.44, ALogP 0.71, HBA 8, HBD 0, PSA 74.29, QED 0.61
Compound (SMILES): O=C(CN1NS(=O)(=O)c2ccccc2C1=O)Nc1ccccc1OC(F)F
InChIKey: XPKIFTPWZLNMPJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.36, ALogP 1.58, HBA 5, HBD 2, PSA 104.81, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(O)c2ncccc12
InChIKey: ZEQMADLJVIEWSP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 282.27, ALogP 3.33, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): Cc1nc(SCC(=O)NCC(F)(F)F)c2c(-c3cccs3)csc2n1
InChIKey: LKNKWHQEFLQGTO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 403.48, ALogP 4.5, HBA 6, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1)c1cccc(C)c1
InChIKey: JZOCMHNDWFCULH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.55, ALogP 2.89, HBA 6, HBD 0, PSA 92.83, QED 0.59
Compound (SMILES): O=C(CSc1nnc2scc(-c3ccccc3)n12)c1ccc2c(c1)OCCO2
InChIKey: MAXYFWBRGLBGHH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 409.49, ALogP 4.2, HBA 8, HBD 0, PSA 65.72, QED 0.36
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)N(C2CCCC2)C(=O)c2ccccc2S3)c1
InChIKey: HRXGEYUMCSHBPT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.58, ALogP 6.01, HBA 5, HBD 1, PSA 67.87, QED 0.49
Compound (SMILES): CCCCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1
InChIKey: YKTWXCMHHNUDNN-UKTHLTGXSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.38, ALogP 4.58, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCOCC2)cc1N1CCCCC1
InChIKey: AWVBHRNVMDELCK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 291.35, ALogP 2.42, HBA 5, HBD 0, PSA 58.85, QED 0.63
Compound (SMILES): CNC(=O)/C(C#N)=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: FVLGDBAKHOWVBP-CSKARUKUSA-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 = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.27, ALogP 2.51, HBA 5, HBD 1, PSA 109.17, QED 0.4
Compound (SMILES): CCOc1cccc(C2C(C#N)=C(N)Oc3cc(C)nc(O)c32)c1OCC
InChIKey: IRLPEVBHKIDSKK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.41, ALogP 3.11, HBA 7, HBD 2, PSA 110.62, QED 0.84
Compound (SMILES): COc1ccccc1NC(=O)CN1CCC(n2c(C)nc3cc(F)ccc32)CC1
InChIKey: MNAIGPDCLNXHFZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 396.47, ALogP 3.77, HBA 5, HBD 1, PSA 59.39, QED 0.71
Compound (SMILES): O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(O)cc1
InChIKey: YWMVPFBAULHSJP-ZSOIEALJSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.18, ALogP 2.62, HBA 3, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(O)cc3)nc(N)c2C#N)cc1
InChIKey: MMTPAPVBJBBVEW-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 317.35, ALogP 3.58, HBA 5, HBD 2, PSA 92.16, QED 0.77
Compound (SMILES): CCOC(=O)C[n+]1c(C)ccc2c1CCC2.[Br-]
InChIKey: RIKAUGFPHBBHJS-UHFFFAOYSA-M
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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 220.29, ALogP 1.33, HBA 2, HBD 0, PSA 30.18, QED 0.57
Compound (SMILES): CNc1cc(C[S+]([O-])c2ccccc2)nc(-c2ccccc2)n1
InChIKey: IXINUSNHSMJXMN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.42, ALogP 3.49, HBA 4, HBD 1, PSA 60.87, QED 0.73
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1C(=O)NCc1ccc(C)n1C
InChIKey: PYAONCXSQDDYQY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.33, ALogP 4.43, HBA 4, HBD 1, PSA 51.85, QED 0.68
Compound (SMILES): COc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1
InChIKey: AAOZUMUCPQPFAA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.39, ALogP 3.68, HBA 4, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): CC1Cc2nc(SCC(=O)N3CCCC3)n(C)c(=O)c2S1
InChIKey: FKDNZCHGXIIVBM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 325.46, ALogP 1.53, HBA 6, HBD 0, PSA 55.2, QED 0.62
Compound (SMILES): Cc1nn(-c2nc3ccccc3s2)c(N)c1-c1ccccc1
InChIKey: GSMUXMUMERCXHJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.39, ALogP 4.04, HBA 5, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): COc1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1
InChIKey: HYORIVUCOQKMOC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.28, ALogP 3.03, HBA 4, HBD 0, PSA 56.51, QED 0.55
Compound (SMILES): COc1cccc(Cn2nnc(C(=O)Nc3cc(Cl)ccc3OC)c2N)c1
InChIKey: PETABCGTHAVCGD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.83, ALogP 2.83, HBA 7, HBD 2, PSA 104.29, QED 0.67
Compound (SMILES): CSc1ccc(/C=C/c2nc3ccccc3n2S(=O)(=O)c2ccc(F)c(C)c2)cc1
InChIKey: GZRWXGLIZSBRLS-NTEUORMPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.55, ALogP 5.61, HBA 5, HBD 0, PSA 51.96, QED 0.38
Compound (SMILES): CCCCNC(=O)c1onc(CSc2cccc(OCC)c2)c1C(=O)O
InChIKey: BZFUYEGWLWZHAT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.45, ALogP 3.59, HBA 6, HBD 2, PSA 101.66, QED 0.48
Compound (SMILES): Clc1cccc(-n2ncc3c(Nc4ccc5c(c4)OCCO5)ncnc32)c1
InChIKey: GWWSADPQZRNDLW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.81, ALogP 3.98, HBA 7, HBD 1, PSA 74.09, QED 0.58
Compound (SMILES): CCC(=O)Nc1c2c(nn1-c1ccccc1)CSC2
InChIKey: QUHYOCMYSCMOTD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 273.36, ALogP 2.97, HBA 4, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CSCC(=O)NC1CCC(C)CC1
InChIKey: CEOMHRUPXNYPLC-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 376.5, ALogP 4.72, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccccc1
InChIKey: NCRVWACIVRPBSD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 485.64, ALogP 6.28, HBA 7, HBD 1, PSA 72.7, QED 0.27
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(c3ccccc3)CC2)n1
InChIKey: IJGAMVCFVGMKOV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.49, ALogP 2.16, HBA 5, HBD 1, PSA 69.3, QED 0.62
Compound (SMILES): COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: SLZZFYSMCUJPDQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.34, ALogP 1.93, HBA 7, HBD 2, PSA 136.87, QED 0.33
Compound (SMILES): COc1cc(OC)cc([C@H](CNc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c2ccccc2C)c1
InChIKey: BUHVIAUBTBOHAG-JDALLJFBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 521.57, ALogP 2.01, HBA 11, HBD 4, PSA 144.01, QED 0.26
Compound (SMILES): Cn1c(-n2c(CCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)nc2ccccc21
InChIKey: AGBKCOAATCRWNI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.47, ALogP 3.11, HBA 7, HBD 0, PSA 90.09, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c(OC)c1
InChIKey: IBTUWIXDBCWXDD-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.49, ALogP 3.45, HBA 7, HBD 1, PSA 128.08, QED 0.37
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)sc3ccccc32)cc1
InChIKey: SDNZGKCNHJCEGF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 419.53, ALogP 2.73, HBA 6, HBD 1, PSA 88.48, QED 0.64
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21)N1CCN(c2ccccn2)CC1
InChIKey: FIXFRVIJSCSFQC-QJOMJCCJSA-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 474.56, ALogP 4.05, HBA 5, HBD 0, PSA 56.75, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)C(CC(=O)O)Cc2ccccc2)cc1
InChIKey: RFLNRZZSHQGNNN-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 28150 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.35, ALogP 2.97, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): c1ccc(Cc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: SPLZRSRRIMQWFP-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 293.36, ALogP 2.84, HBA 6, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Oc1ccc(C(C)(C)C)cc1
InChIKey: VNLWZRKMSPUMKX-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 335.41, ALogP 4.64, HBA 5, HBD 0, PSA 57.13, QED 0.7
Compound (SMILES): CC12CCC(C(=O)Nc3cccc(Cl)c3)(C(Br)C1=O)C2(C)C
InChIKey: DXTKBFJYTILFLZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.7, ALogP 4.44, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): Cc1cccc(CNc2cc(-c3cccc(C#N)c3)ncn2)c1
InChIKey: YVAUFXHAHHUNJL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.37, ALogP 3.94, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): O=C(NCCc1cccc(Cl)c1)c1cccc([N+](=O)[O-])c1
InChIKey: DMJLEAGIHVNINM-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 304.73, ALogP 3.22, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): COc1cccc(C2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)c1OC
InChIKey: QYLBEWKWVVRVNA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.56, ALogP 3.34, HBA 8, HBD 1, PSA 97.13, QED 0.46
Compound (SMILES): S=C(NC1CC2CCC1C2)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: ISSFEBVKYUYWBG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.93, ALogP 3.53, HBA 2, HBD 1, PSA 18.51, QED 0.82
Compound (SMILES): Cc1cccc(CSc2ncc(CO)n2C)c1
InChIKey: ZVKPVLPMNKSKGZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 248.35, ALogP 2.51, HBA 4, HBD 1, PSA 38.05, QED 0.84
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)N2CCc3ccccc32)n1CCc1ccccc1
InChIKey: BVPUMLYZFXJADI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 457.6, ALogP 4.13, HBA 6, HBD 0, PSA 55.95, QED 0.37
Compound (SMILES): C=CCc1cccc2cc(C(=O)N(CC)CC)c(=O)oc12
InChIKey: ILORJAMVXUFWIF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 285.34, ALogP 3, HBA 3, HBD 0, PSA 50.52, QED 0.63
Compound (SMILES): Brc1ccc(-c2nnc(-c3ccccc3)o2)o1
InChIKey: FJVPTCFXZKEKGM-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 291.1, ALogP 3.76, HBA 4, HBD 0, PSA 52.06, QED 0.72
Compound (SMILES): O=C(c1cc(-c2cccs2)on1)N1CCCc2ccccc21
InChIKey: QJSFDGGWWSYVEN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.38, ALogP 4, HBA 4, HBD 0, PSA 46.34, QED 0.72
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)NC(Nc1ccccc1F)C(Cl)(Cl)Cl
InChIKey: NXWDHSITKLKCJZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.73, ALogP 2.89, HBA 5, HBD 2, PSA 95.58, QED 0.51
Compound (SMILES): COc1ccc(Cn2c(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nc3ccccc32)cc1
InChIKey: CCYMLWLJOBIKPT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 490.6, ALogP 4.67, HBA 6, HBD 0, PSA 50.6, QED 0.35
Compound (SMILES): Cc1nc(-c2noc(-c3ccccc3Cl)n2)c(C(F)(F)F)o1
InChIKey: QJGGWZAFDUXAHD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.67, ALogP 4.37, HBA 5, HBD 0, PSA 64.95, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCc5ccccc54)c3n2)cc1
InChIKey: XXZFOSUHQKMANL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.42, ALogP 4.85, HBA 4, HBD 0, PSA 50.5, QED 0.49
Compound (SMILES): O=C(c1ccc(N2CCOCC2)nc1)N1CCOCC1
InChIKey: XTRZGPQBACSHHV-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 277.32, ALogP 0.39, HBA 5, HBD 0, PSA 54.9, QED 0.78
Compound (SMILES): COC(=O)c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3[C@H]3C=CC[C@H]32)cc1
InChIKey: NIOKYXHEYWAKCP-SGIRGMQISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 478.55, ALogP 5.24, HBA 5, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): Cc1c(C(=O)OCc2ccccc2)[nH]c2c1C(=O)CC(c1ccco1)C2
InChIKey: POCFCSWCKQCOOT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.39, ALogP 4.19, HBA 4, HBD 1, PSA 72.3, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIKey: KPROWMDYWUSMTQ-ZHACJKMWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 314.77, ALogP 4.11, HBA 3, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): CC(=O)c1ccc(OCCCC(=O)Nc2cccc(-c3nn[nH]n3)c2)cc1
InChIKey: NIDJYJOTJXLKCI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 365.39, ALogP 2.87, HBA 6, HBD 2, PSA 109.86, QED 0.47
Compound (SMILES): O=C(c1cccs1)N1CCCC1
InChIKey: YLGKFZHNWGCUPQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 181.26, ALogP 1.98, HBA 2, HBD 0, PSA 20.31, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCN(CCc2ccccc2)CC1
InChIKey: RSPWWWPVHMZZPT-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  5449.69 nM (pChEMBL 5.263999938964844)
Descriptors: MW 348.44, ALogP 2.37, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): COCCCn1c2nc3ccccc3nc2c2c(=O)n(-c3ccccc3OC)c(C)nc21
InChIKey: LXPWECCDVYRJCI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 429.48, ALogP 3.64, HBA 8, HBD 0, PSA 84.06, QED 0.38
Compound (SMILES): COc1ccc(/C=C/c2nc(C#N)c(NCc3ccc(F)cc3)o2)cc1OC
InChIKey: QVVHJFYXHXUHCD-UXBLZVDNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.39, ALogP 4.49, HBA 6, HBD 1, PSA 80.31, QED 0.65
Compound (SMILES): CC(C)n1cc2c3c(cccc31)[C@@H]1C[C@H](C(=O)O[C@@H](C)[C@H](C)O)CN(C)[C@H]1C2
InChIKey: JQYLIGHHVGCTPR-BPNDGJTPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.52, ALogP 3.49, HBA 5, HBD 1, PSA 54.7, QED 0.82
Compound (SMILES): O=C(NCc1ccccc1)C1CC2CCCC(C1)C2=O
InChIKey: XABIPHSQGXBOJF-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 271.36, ALogP 2.7, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CSC(=NS(=O)(=O)c1cccs1)Nc1ccc(N2CCOCC2)cc1
InChIKey: RXWYXPLYWSMJAN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.55, ALogP 3.1, HBA 6, HBD 1, PSA 71, QED 0.63
Compound (SMILES): COc1ccc(N=Nc2ccc(N)nc2N)cc1
InChIKey: ZYFQLPWMMMZNRY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 243.27, ALogP 2.67, HBA 6, HBD 2, PSA 98.88, QED 0.81
Compound (SMILES): COC(=O)c1ccn(Cc2ccccc2Cl)n1
InChIKey: IMHCWJARTHICDQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 250.69, ALogP 2.37, HBA 4, HBD 0, PSA 44.12, QED 0.79
Compound (SMILES): COc1ccc(OC)c2c(C)cc(N3CCN(C(=O)c4ccc(C)cc4)CC3)nc12
InChIKey: VHLJWYRNMNDTPV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.5, ALogP 3.83, HBA 5, HBD 0, PSA 54.9, QED 0.66
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(F)cc2F)cc1.Cl
InChIKey: PMCGZOZDGKCHDY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.42, ALogP 3.29, HBA 3, HBD 2, PSA 61.44, QED 0.74
Compound (SMILES): Cn1cc(-c2nc3cnc(Oc4ccccc4)nc3n(CCC#N)c2=O)c2ccccc21
InChIKey: RWAZSUHHJMXJSR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.45, ALogP 4.05, HBA 8, HBD 0, PSA 98.62, QED 0.42
Compound (SMILES): COc1c(C)cccc1C(=O)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: RWPZHOVOCHFJTH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.84, ALogP 3.75, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): Nc1nc(COc2ccccc2)cs1
InChIKey: OAQVZJWKWGNLRJ-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 206.27, ALogP 2.3, HBA 4, HBD 1, PSA 48.14, QED 0.84
Compound (SMILES): C=CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccco2)c1
InChIKey: SYIFRDFPEPSQCR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 405.41, ALogP 4.22, HBA 6, HBD 1, PSA 93.12, QED 0.45
Compound (SMILES): CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(C)(=O)=O
InChIKey: XDEXCWCSTSBFGI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.54, ALogP 2.12, HBA 5, HBD 1, PSA 103.86, QED 0.75
Compound (SMILES): C=CCSc1nnc2c(n1)OC=Nc1ccccc1-2
InChIKey: TWOXIZRBEBZPRL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 270.32, ALogP 2.87, HBA 6, HBD 0, PSA 60.26, QED 0.63
Compound (SMILES): CCOc1ccc(CN2CCN(C(=O)c3cccc(F)c3)CC2)cc1.O=C(O)C(=O)O
InChIKey: ICHGOBUCTMVHLX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.41, ALogP 3.18, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): COc1ccccc1-c1cc(C2CC2)nc(N)c1C#N
InChIKey: SRHTVXRBPHUEGQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.32, ALogP 3.09, HBA 4, HBD 1, PSA 71.93, QED 0.93
Compound (SMILES): CN(C)N=C(S)NC1(C)CCS(=O)(=O)C1
InChIKey: GMULNAYGEDNCML-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 251.38, ALogP -0.08, HBA 4, HBD 2, PSA 61.77, QED 0.31
Compound (SMILES): COCCNc1nnc(SCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)s1
InChIKey: YIQJYGJDOYPHQS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 488.66, ALogP 4.5, HBA 9, HBD 2, PSA 93.21, QED 0.25
Compound (SMILES): Cn1c(=O)n(Cc2ccco2)c(=N)c2c3c(sc21)CCC3
InChIKey: UUCMEPCCCQXJEL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.37, ALogP 2.01, HBA 6, HBD 1, PSA 63.92, QED 0.79
Compound (SMILES): CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(-c3ccccc3)c2n1
InChIKey: PQPWKQHDJXKOEX-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.45, ALogP 3.77, HBA 7, HBD 1, PSA 77.63, QED 0.5
Compound (SMILES): Cc1ccc(N(C(=O)C[S+]([O-])CC(=O)Nc2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2ccco2)cc1
InChIKey: XHKXHQFQWNLMAN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 553.66, ALogP 4.64, HBA 5, HBD 2, PSA 114.71, QED 0.36
Compound (SMILES): COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3ccc(C(C)=O)cc3)nc12
InChIKey: IFEZMZXFNUSJBW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.52, ALogP 4.76, HBA 7, HBD 0, PSA 81.62, QED 0.38
Compound (SMILES): N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1
InChIKey: KINYBQMCDVGRKA-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 68119 nM (pChEMBL 4.170000076293945)
Descriptors: MW 443.49, ALogP 2.4, HBA 8, HBD 1, PSA 110.18, QED 0.43