lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3cccc(OC)c3)c2=O)OCO4)cc1
InChIKey: IYFGBVGKKQMVOM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 485.54, ALogP 4.55, HBA 7, HBD 2, PSA 90.82, QED 0.38
Compound (SMILES): COC(=O)c1ccc(NC(=S)N2CCCC2)cc1
InChIKey: DHLQHPXNYVBDDJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.35, ALogP 2.27, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CN1C(C(=O)NCc2cccc(Br)c2)CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C21
InChIKey: SNPPPCNPSLUIFW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 494.22, ALogP 4.8, HBA 4, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1
InChIKey: MCNXEKWYKJCTBE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.56, ALogP 3.88, HBA 5, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): CCc1cccc(C)c1Nc1c(-c2ccccc2)nc2sccn12
InChIKey: VATXLHDWXLFARS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 333.46, ALogP 5.68, HBA 4, HBD 1, PSA 29.33, QED 0.52
Compound (SMILES): Nc1ccc2ccc3cccc[n+]3c2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RIQVDGHIUAGSRR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 195.25, ALogP 2.16, HBA 1, HBD 1, PSA 30.12, QED 0.33
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: SLXVLZIMHNVOJC-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 541.6, ALogP 3.53, HBA 6, HBD 1, PSA 105.25, QED 0.44
Compound (SMILES): Cc1ccc(SCCN=C(S)Nc2ccc(C)c(C)c2)cc1
InChIKey: VVCXXPKFDFOKPB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.52, ALogP 5.1, HBA 2, HBD 2, PSA 24.39, QED 0.26
Compound (SMILES): CCCCCc1nnc(NC(=O)C2=COCCO2)s1
InChIKey: HZAVOMKOIGBUNH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.35, ALogP 2.1, HBA 6, HBD 1, PSA 73.34, QED 0.81
Compound (SMILES): Cc1csc(SCC(=O)NC(=O)NC(C)C)n1
InChIKey: JZLSNFXEFWSYAN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.38, ALogP 1.78, HBA 5, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)CN2CCN(C3CCCCC3)C(=O)C2=O)cc1C
InChIKey: DKVDPJQWKSBSLT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 357.45, ALogP 2.25, HBA 3, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): Cc1cccc2c(CCN)c[nH]c12.Cl
InChIKey: XXXLVXQSFKCFAL-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 174.25, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): CCCCN1CC(c2nc3ccccc3n2CCCCOc2c(C)cccc2C)CC1=O
InChIKey: QTRZYTXEQSLQDS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 433.6, ALogP 5.63, HBA 4, HBD 0, PSA 47.36, QED 0.39
Compound (SMILES): COc1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2CCO)cc1C
InChIKey: QAYAOIWEVBQQGZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.53, ALogP 3.55, HBA 4, HBD 2, PSA 51.73, QED 0.64
Compound (SMILES): COc1ccc(-c2c(C#N)sc(C(N)=O)c2-c2ccc(OC)cc2)cc1
InChIKey: MAJCEUVTVOJDFD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.43, ALogP 4.07, HBA 5, HBD 1, PSA 85.34, QED 0.74
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1
InChIKey: ZIYUHDYGISEFSR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.3, ALogP 3.9, HBA 4, HBD 0, PSA 45.67, QED 0.7
Compound (SMILES): Cc1cccnc1NC(=O)c1ccc2c(c1)OCCO2
InChIKey: RAQBNQHDZISOKB-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 270.29, ALogP 2.41, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc(OC)c1
InChIKey: DNFJVPQKPYAMSD-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.49, ALogP 2.28, HBA 8, HBD 1, PSA 123.86, QED 0.61
Compound (SMILES): CCN(CC)C(=O)CC(c1ccc(OC)cc1)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12
InChIKey: PPQIBLVYRYCCSM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 515.61, ALogP 5.88, HBA 6, HBD 0, PSA 78.21, QED 0.25
Compound (SMILES): CCCCCn1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: VGUQRMAVQQWYIG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 458.99, ALogP 2.9, HBA 7, HBD 1, PSA 79.16, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: RSVJZQGBMDWJAE-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 345.21, ALogP 2.89, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1)NNc1c2ccccc2nc2ccccc12
InChIKey: LJVNVNPZKNOHEB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 4.07, HBA 3, HBD 2, PSA 54.02, QED 0.44
Compound (SMILES): COc1ccc(C(=O)NCC(c2cccnc2)N2CCc3ccccc3C2)cc1OC
InChIKey: QJDXDPOLDYTTEV-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 417.51, ALogP 3.63, HBA 5, HBD 1, PSA 63.69, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(C(=S)N3CCN(c4ccc(F)cc4)CC3)o2)c1
InChIKey: NSVRNEDPEGIHOW-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 411.46, ALogP 4.49, HBA 5, HBD 0, PSA 62.76, QED 0.36
Compound (SMILES): CCC(C(=O)Nc1cccc(Cl)c1C)n1nc(C)c2sc3ccccc3c2c1=O
InChIKey: PLSLQDNJHXYOGA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 425.94, ALogP 5.47, HBA 5, HBD 1, PSA 63.99, QED 0.47
Compound (SMILES): Cn1ncc(Cl)c1C(=O)NNC(=O)Nc1cccc2ccccc12
InChIKey: RMSVXESWENUCTA-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 24789 nM (pChEMBL 4.610000133514404)
Descriptors: MW 343.77, ALogP 2.69, HBA 4, HBD 3, PSA 88.05, QED 0.63
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)N(C)Cc1ccccc1)OCC(=O)N2
InChIKey: RLMISMRFWMODEB-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 346.41, ALogP 2.15, HBA 4, HBD 1, PSA 75.71, QED 0.92
Compound (SMILES): Cc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)NCc3ccc4c(c3)OCO4)n12
InChIKey: RIBOKAIPSCLSFC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.52, ALogP 3.94, HBA 7, HBD 1, PSA 77.75, QED 0.48
Compound (SMILES): CC1CCCN(C(=O)c2ccncc2)C1
InChIKey: WNTMLRIDVBCRJT-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 204.27, ALogP 1.95, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): CCN(CCCNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1)c1ccccc1
InChIKey: NTUGZRNERMIDSW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.58, ALogP 4.88, HBA 5, HBD 1, PSA 54.34, QED 0.4
Compound (SMILES): Cc1ccc(N2C(=O)C3CCC(c4ccccc4)CC3C2=O)cc1
InChIKey: NNTFSKVPDHOQGX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.4, ALogP 4.07, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): O=c1cc(CN2CCOCC2)c2cc(Cl)c(O)cc2o1
InChIKey: QXDWZJZGAMNXCI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.72, ALogP 1.98, HBA 5, HBD 1, PSA 62.91, QED 0.86
Compound (SMILES): CC(=O)OCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: LSROKQUCRGDWRS-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 262.09, ALogP 2.5, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Cl)cc2)c(C(C)C)cc1O
InChIKey: NINBQZZJFZIUIY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 303.79, ALogP 4.73, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=C(NCCn1cc(SCc2ccc(C(F)(F)F)cc2)c2ccccc21)c1ccccc1F
InChIKey: OMNGVMBVCNZWMC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.51, ALogP 6.52, HBA 3, HBD 1, PSA 34.03, QED 0.25
Compound (SMILES): Cc1cc(C)c(OCC(=O)Nc2ccccc2N2CCOCC2)c(C)c1
InChIKey: PCCJTUMZBUQUBU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.45, ALogP 3.47, HBA 4, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): COc1ccc(N2CCN(C(c3ccccc3OC)c3nnnn3Cc3ccco3)CC2)cc1
InChIKey: ACQAMJXRSMIQLI-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 460.54, ALogP 3.24, HBA 9, HBD 0, PSA 81.68, QED 0.4
Compound (SMILES): CC1=CC(C)(C)Nc2cc(C)c(C)cc21
InChIKey: RBJGTNCZCXCGPZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 201.31, ALogP 3.91, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC(C)c1cccc(C(C)C)c1N=C(S)Nc1cccc(Cl)c1
InChIKey: BUQFNYKKLNHFCN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.93, ALogP 6.62, HBA 1, HBD 2, PSA 24.39, QED 0.36
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)Oc1ccccc1
InChIKey: CRPWYDODWVNEQQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.25, ALogP 3.03, HBA 4, HBD 1, PSA 56.79, QED 0.9
Compound (SMILES): Cc1c(Cl)ccc2sc(N3CCN(C(=O)c4ccco4)CC3)nc12
InChIKey: QOYKVBVZHQZYJI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.85, ALogP 3.81, HBA 5, HBD 0, PSA 49.58, QED 0.7
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIKey: OJHOIUGVYPOQFK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.54, ALogP 3.55, HBA 6, HBD 1, PSA 63.05, QED 0.77
Compound (SMILES): COc1ccc(C(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)N2CCOCC2)cc1
InChIKey: MMTFGBHMUAWHAH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 527.62, ALogP 3.75, HBA 6, HBD 2, PSA 96.97, QED 0.44
Compound (SMILES): C=CCc1cc(Cl)ccc1OCCNCCOC.O=C(O)C(=O)O
InChIKey: PWVZMEPXAIQNNQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 269.77, ALogP 2.68, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): Cn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nnc1-c1ccccc1
InChIKey: KWABQAVZNIXYGF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.92, ALogP 3.7, HBA 6, HBD 0, PSA 64.85, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)CSc2nccn2-c2cccc(OC)c2)c1
InChIKey: GAIFYXAOGJZVTM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.45, ALogP 3.62, HBA 6, HBD 1, PSA 65.38, QED 0.64
Compound (SMILES): Cc1ccc2cccc(OCc3cccc([N+](=O)[O-])c3)c2n1
InChIKey: SBGNHPPLMHOEPI-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 294.31, ALogP 4.03, HBA 4, HBD 0, PSA 65.26, QED 0.54
Compound (SMILES): Cc1cc(C(=O)CN2CCN(C(=O)c3ccco3)CC2)c(C)n1Cc1ccccc1
InChIKey: NVJUWXKPBLDKGC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Agonists: Dose Response High Throughput Cell-Based Screen to Identify Activators of CRE-BLA: S1P2 Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854 ]
Measurement: EC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 405.5, ALogP 3.39, HBA 5, HBD 0, PSA 58.69, QED 0.59
Compound (SMILES): COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccccc3F)n2C)cc1
InChIKey: OTWDQUXGDFLIEK-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 443.5, ALogP 2.67, HBA 7, HBD 2, PSA 98.14, QED 0.49
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: LFCIGTCYRRODCT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 355.78, ALogP 4.64, HBA 4, HBD 1, PSA 68.54, QED 0.69
Compound (SMILES): O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: KPPHBMOZKRLTCW-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 350.29, ALogP 3.64, HBA 7, HBD 1, PSA 124.3, QED 0.44
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)c3ccc(F)cc3)c2)cc1
InChIKey: KNGMVIRAFQUWKI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 485.54, ALogP 3.72, HBA 6, HBD 2, PSA 96.97, QED 0.53
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1
InChIKey: ILMQPELEBBCQGF-JXMROGBWSA-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 520.53, ALogP 4.12, HBA 8, HBD 1, PSA 95.56, QED 0.33
Compound (SMILES): CC12CN3CC(c4ccccc4)(CN(C1)C3c1ccc(O)cc1)C2=O
InChIKey: JQANBCNVSXBLLQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.42, ALogP 2.55, HBA 4, HBD 1, PSA 43.78, QED 0.92
Compound (SMILES): CCc1ccc(OCc2nnc(-c3ccccc3Br)o2)cc1
InChIKey: KLIQAMPDNLLDEL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.22, ALogP 4.64, HBA 4, HBD 0, PSA 48.15, QED 0.67
Compound (SMILES): CCN(C(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1)c1cc(OC)ccc1OC
InChIKey: VALZMDUVTRNKJW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.49, ALogP 5, HBA 6, HBD 0, PSA 68.98, QED 0.42
Compound (SMILES): CCN(CC)CCCNC(=O)Cn1cc2c(n1)CCC(C)C2
InChIKey: ULKKBNXJHXFQQV-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 306.45, ALogP 1.86, HBA 4, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CCOc1ccc(NC(=O)C(=O)NCCc2sc(-c3ccc(C)cc3)nc2C)cc1
InChIKey: CCLYEVQZYBPAHP-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 423.54, ALogP 4.12, HBA 5, HBD 2, PSA 80.32, QED 0.56
Compound (SMILES): O=C(c1cccs1)c1coc2ccc(O)c(CN3CCOCC3)c12
InChIKey: NVWSJWSOOJSTJK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.4, ALogP 3.26, HBA 6, HBD 1, PSA 62.91, QED 0.74
Compound (SMILES): O=C(CC1CCCC1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: RRHITDTUGPXOGY-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 386.9, ALogP 2.88, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)NCCc2ccc(Cl)cc2)c[nH]1
InChIKey: RJKHJOQVIAEKDT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.8, ALogP 1.98, HBA 4, HBD 2, PSA 88.26, QED 0.79
Compound (SMILES): CC(C)Oc1ccc(OCCCN2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: VSPHKCMQUBVVCA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.44, ALogP 4.12, HBA 3, HBD 0, PSA 21.7, QED 0.71
Compound (SMILES): CCCCCC(=O)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: AUPFBQJSKRQYEK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.39, ALogP 1.81, HBA 5, HBD 3, PSA 113.37, QED 0.32
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)ONC(=O)c1ccco1
InChIKey: ALFMFHPBOJRTNF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.72, ALogP 3.54, HBA 6, HBD 1, PSA 94.57, QED 0.71
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccccc1F
InChIKey: OUOMUJURZPCMBN-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 289.27, ALogP 3.69, HBA 3, HBD 2, PSA 84.27, QED 0.67
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc(NC(=O)c4nsc5ccccc45)cc3)CC2C)c1
InChIKey: RXZKBPWHJOZMLZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 470.6, ALogP 5.21, HBA 5, HBD 1, PSA 65.54, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCOCC1
InChIKey: ZXOPOHSWPGONQE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 474.56, ALogP -0.18, HBA 8, HBD 0, PSA 127.36, QED 0.52
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)CC)ccc1-2
InChIKey: ZRNDTHFMFAEKRO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.38, ALogP 3.95, HBA 2, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): Cc1cc(C)n(CC(=O)NNC(=O)COc2ccc(Br)cc2F)n1
InChIKey: NYAOJIYUCKXTCA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.22, ALogP 1.63, HBA 5, HBD 2, PSA 85.25, QED 0.75
Compound (SMILES): Cc1cccc(-c2noc(Cc3ccccc3)n2)c1
InChIKey: RHGBKNSWHZSNCN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 250.3, ALogP 3.64, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): CCCCN(CC)C(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(Cl)cc3)cc2c1=O
InChIKey: CPRODOPKVSTTBR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 476, ALogP 4.27, HBA 4, HBD 1, PSA 90.55, QED 0.53
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: YRMOXBOMJDYPPF-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 373.31, ALogP 3.99, HBA 3, HBD 2, PSA 57.78, QED 0.31
Compound (SMILES): CC(C(=O)NCCCn1ccnc1)(c1ccccc1)c1ccccc1.Cl
InChIKey: FUMPEKUXQZXOEB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.44, ALogP 3.4, HBA 3, HBD 1, PSA 46.92, QED 0.67
Compound (SMILES): COc1ccc(N(CC(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1Cl
InChIKey: VVSMGBPPYSQTSG-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4724 nM (pChEMBL 5.329999923706055)
Descriptors: MW 477.44, ALogP 3.82, HBA 5, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1cccc(Cl)c1C
InChIKey: SCYOQDQAJSYHEC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.77, ALogP 1.13, HBA 4, HBD 3, PSA 111.89, QED 0.78
Compound (SMILES): CC[n+]1c(/C=C(\C)Nc2ccccc2)sc2ccccc21.[I-]
InChIKey: AGGRBMSUVOTYJP-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 295.43, ALogP 4.68, HBA 2, HBD 1, PSA 15.91, QED 0.69
Compound (SMILES): COc1cc(C(=O)OCC(C)=O)ccc1OCc1c(C)noc1C
InChIKey: PCPKHFFWRCSAMX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.34, ALogP 2.62, HBA 7, HBD 0, PSA 87.86, QED 0.72
Compound (SMILES): CCSc1nnc(NC(=O)CSc2ncccn2)s1
InChIKey: YPAVOJJHAVQDEB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.43, ALogP 2.17, HBA 8, HBD 1, PSA 80.66, QED 0.5
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccc(O)cc1
InChIKey: BEOOGPYKWWJPEN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.46, ALogP 3.71, HBA 6, HBD 2, PSA 80.04, QED 0.65
Compound (SMILES): CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(S)nc1O
InChIKey: QWYWCLUKDGRSSM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.37, ALogP 2.37, HBA 7, HBD 3, PSA 92.54, QED 0.44
Compound (SMILES): CCOC(=O)C1CCCN(Cc2nc(Cc3cccc(F)c3)no2)C1
InChIKey: XPALNDDHHUVCBM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.39, ALogP 2.57, HBA 6, HBD 0, PSA 68.46, QED 0.75
Compound (SMILES): O=C(NCC1COc2ccccc2O1)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2
InChIKey: KFLFJDFLCLHVQZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.51, ALogP 1.99, HBA 6, HBD 1, PSA 77.1, QED 0.72
Compound (SMILES): COc1cc(CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc(OC)c1OC
InChIKey: ZATCHDAVJHRYTK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.44, ALogP 4.3, HBA 6, HBD 1, PSA 69.68, QED 0.62
Compound (SMILES): OC[C@@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@@H](O)[C@H]1O
InChIKey: SZBULDQSDUXAPJ-RKOGSIPDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 349.39, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2c[nH]c3ccccc23)n1CCO
InChIKey: YLCDTSCPMFSMLN-MDZDMXLPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.38, ALogP 3.04, HBA 4, HBD 2, PSA 70.91, QED 0.6