lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)c2c(C)[nH]c3ccccc23)CC1
InChIKey: UTSWJJXPOWCSBN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.46, ALogP 3.49, HBA 4, HBD 1, PSA 48.57, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NN)[nH]n2)o1
InChIKey: ZXRCSEZSNYNNAD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 206.21, ALogP 0.58, HBA 4, HBD 3, PSA 96.94, QED 0.38
Compound (SMILES): CN(C(=O)CSc1ncnc2scc(-c3ccccc3)c12)C1CCS(=O)(=O)C1
InChIKey: YOADBXMXAAVWLP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.58, ALogP 3.1, HBA 7, HBD 0, PSA 80.23, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1
InChIKey: QZHQIHGTUDLNBH-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 345.38, ALogP 2.33, HBA 6, HBD 1, PSA 102.16, QED 0.76
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nc(=O)c(Cc3ccccc3)c2O)cc1
InChIKey: MINYHHCILBTENW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 503.58, ALogP 4.28, HBA 8, HBD 2, PSA 102.68, QED 0.26
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCCN(c3nc4ccc(OCC)cc4s3)C2)CC1
InChIKey: YWECOAAGZKQGCT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 446.57, ALogP 3.21, HBA 7, HBD 0, PSA 75.21, QED 0.7
Compound (SMILES): O=C(CC1CCCC1)N1CCCC(Nc2cccc(F)c2)C1
InChIKey: RFFSQGPYUQWLHK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.41, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(=O)Nc1ccc2ccc3cccc4ccc1c2c34
InChIKey: GJNGMQYHOZFQNX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.31, ALogP 4.54, HBA 1, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): CCc1nc(C)ccc1OCC(=O)NCCCN(C)C.O=C(O)C(=O)O
InChIKey: FIGTYBZAGYLMHX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.38, ALogP 1.4, HBA 4, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cc(NC(=O)c3ccccc3)cc(NC(=O)c3ccccc3)c2)c1
InChIKey: WONWATWGCIUMMQ-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 479.49, ALogP 5.14, HBA 4, HBD 4, PSA 124.6, QED 0.29
Compound (SMILES): O=C(N1CCOCC1)N1CCN(Cc2ccccc2)CC1
InChIKey: KBXUXGAWLUBXEX-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 289.38, ALogP 1.26, HBA 3, HBD 0, PSA 36.02, QED 0.82
Compound (SMILES): Cc1ccc(NC(S)=NCCN2CCOCC2)cc1C
InChIKey: MDAKLRDCQMDZCC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 293.44, ALogP 2.33, HBA 3, HBD 2, PSA 36.86, QED 0.51
Compound (SMILES): CCCC(c1nnnn1Cc1cccs1)N1CCN(C2CCCC2)CC1.Cl
InChIKey: NPZKCXMPIZPVIP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.56, ALogP 3.18, HBA 7, HBD 0, PSA 50.08, QED 0.74
Compound (SMILES): Cc1ccc(N2C(=O)C3C(C(=O)c4ccccc4)=NN(c4ccccc4)C3C2=O)cc1
InChIKey: DMUYGKQUBDIZPA-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 17943 nM (pChEMBL 4.75)
Descriptors: MW 409.45, ALogP 3.61, HBA 5, HBD 0, PSA 70.05, QED 0.49
Compound (SMILES): O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3ccccn3)N3CCC[C@@]123
InChIKey: IPBSEDNTUDAHIF-LRQRDZAKSA-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 367.88, ALogP 3.67, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): CCn1nnc(NC(=O)c2cccnc2)n1
InChIKey: KZNQCOCSSRZQHW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 218.22, ALogP 0.34, HBA 6, HBD 1, PSA 85.59, QED 0.8
Compound (SMILES): O=C1c2cccc(OCC(=O)N3CCCc4ccccc43)c2CCN1Cc1ccc(F)cc1
InChIKey: RBTXDMRBKOYYFN-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 444.51, ALogP 4.38, HBA 3, HBD 0, PSA 49.85, QED 0.59
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(OC(=O)c4cccs4)cc3)nc2c1
InChIKey: QXYPVJXRFOEQBR-VBKFSLOCSA-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 385.45, ALogP 5.22, HBA 5, HBD 1, PSA 78.77, QED 0.3
Compound (SMILES): Cc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2nnc(CC(C)C)s2)c1
InChIKey: HPSLTECGQVVKNS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.56, ALogP 2.9, HBA 9, HBD 2, PSA 115.79, QED 0.44
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)F)cc1)n2CCN1CCOCC1
InChIKey: LTJMUISIAVHNBX-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 449.46, ALogP 1.9, HBA 8, HBD 1, PSA 94.38, QED 0.56
Compound (SMILES): CCCCc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CCCC2
InChIKey: OIGAMOXWJZDQFU-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 392.5, ALogP 3.73, HBA 5, HBD 0, PSA 73.37, QED 0.78
Compound (SMILES): CC(=O)Oc1ccc2c(C)c(CC(=O)N3CCN(C(=O)C4COc5ccccc5O4)CC3)c(=O)oc2c1C
InChIKey: GVJXRBKIUOBWIV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 520.54, ALogP 2.39, HBA 8, HBD 0, PSA 115.59, QED 0.29
Compound (SMILES): COc1ccc(CC(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: RRVWGTNOGWBATJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.42, ALogP 3.38, HBA 5, HBD 1, PSA 73.22, QED 0.57
Compound (SMILES): CCOc1ccc(-c2cn3ccccc3n2)cc1[N+](=O)[O-]
InChIKey: BLEYVVGMXJJTRI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.29, ALogP 3.31, HBA 5, HBD 0, PSA 69.67, QED 0.54
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCc2csc(-c3ccccc3)n2)c1
InChIKey: NCHVTLDAXINELE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.47, ALogP 3.08, HBA 6, HBD 1, PSA 85.36, QED 0.66
Compound (SMILES): O=C(c1ccccc1)c1ccc2[nH]c(-c3ccc(NC(=O)c4ccccc4F)cc3)nc2c1
InChIKey: WUPNMIDCYDXGDJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.46, ALogP 5.85, HBA 3, HBD 2, PSA 74.85, QED 0.34
Compound (SMILES): O=C(OC1CCOC1=O)c1cc(-c2cccs2)nc2ccccc12
InChIKey: QHHRGGYLVVFJCP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.37, ALogP 3.44, HBA 6, HBD 0, PSA 65.49, QED 0.68
Compound (SMILES): Cc1nn(C)c(C(=O)NNC(=O)Nc2cccc(C(F)(F)F)c2)c1Cl
InChIKey: CYKITQRBQCTFDN-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 375.74, ALogP 2.87, HBA 4, HBD 3, PSA 88.05, QED 0.71
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)c1
InChIKey: RBTMIWFUHPIPNA-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 425.47, ALogP 3.68, HBA 6, HBD 3, PSA 101.83, QED 0.52
Compound (SMILES): CC(c1ccco1)N(C(=O)C12CC3CC(CC(C3)C1)C2)c1ccccn1
InChIKey: JJLRBCCDBYMBAW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.46, ALogP 4.99, HBA 3, HBD 0, PSA 46.34, QED 0.78
Compound (SMILES): O=C1CSC2(CCCCC2)N1CCO
InChIKey: PYFRHVWIPXKAHD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 215.32, ALogP 1.21, HBA 3, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCC(C)C2)cc1
InChIKey: LUFFHHWOBPCABN-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 472.59, ALogP 4.36, HBA 6, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): COc1cccc(C(=O)N2CCCC(c3nc(-c4cccs4)no3)C2)c1
InChIKey: WHQDULBMRIDRHN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.45, ALogP 3.83, HBA 6, HBD 0, PSA 68.46, QED 0.7
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)CC1
InChIKey: IAZAJGKFWGIHDQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.57, ALogP 2.33, HBA 6, HBD 0, PSA 96.46, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)NNC(=O)c2cn(-c3cccc(C)n3)cn2)cc1
InChIKey: RLLCIKZRVKRYBK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 387.42, ALogP 1.21, HBA 7, HBD 2, PSA 115.21, QED 0.61
Compound (SMILES): CC(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: UEBIXERAWZJZNO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.47, ALogP 0.63, HBA 5, HBD 4, PSA 139.62, QED 0.44
Compound (SMILES): CC(=O)C(Sc1nccc(-c2cccs2)n1)C(C)=O
InChIKey: CFSVRTLJWRVAPW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 292.39, ALogP 2.84, HBA 6, HBD 0, PSA 59.92, QED 0.48
Compound (SMILES): COc1ccccc1CN1CCN(Cc2cc(OC)c(OC)cc2OC)CC1.O=C(O)C(=O)O
InChIKey: IGKCZRXTKKQJDK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 386.49, ALogP 3.04, HBA 6, HBD 0, PSA 43.4, QED 0.69
Compound (SMILES): CC(C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1
InChIKey: FJUUULOEJMXACG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.61, ALogP 4.66, HBA 5, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)CC1
InChIKey: NKBJJCPZYILOSK-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 455.45, ALogP 2.71, HBA 8, HBD 0, PSA 110.81, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(NN=C2CCCCC2)c([N+](=O)[O-])c1
InChIKey: UKBSLZGITRGRGD-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 312.35, ALogP 1.97, HBA 6, HBD 2, PSA 127.69, QED 0.65
Compound (SMILES): c1ccc(-n2ncc3c(NCc4cccnc4)ncnc32)cc1
InChIKey: FZEOPLZOHPTAGZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.34, ALogP 2.82, HBA 6, HBD 1, PSA 68.52, QED 0.63
Compound (SMILES): C=C(C)C1Cc2c(C)nn(-c3ccccc3)c2C1
InChIKey: OFEUDAGWZKZKMM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 238.33, ALogP 3.47, HBA 2, HBD 0, PSA 17.82, QED 0.73
Compound (SMILES): O=C1CNC(=S)N1C1CCCCCC1
InChIKey: ARZACXDVVFUVMX-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 212.32, ALogP 1.43, HBA 2, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): Cc1ccc(-n2nc(C)c(C3C(C#N)=C(N)OC4=C3C(=O)CCC4)c2Cl)cc1
InChIKey: VKBWFFOVQANUIK-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 394.86, ALogP 3.96, HBA 6, HBD 1, PSA 93.93, QED 0.83
Compound (SMILES): CCOc1cc(CNCC2CCCN2CC)cc(Cl)c1OC.Cl
InChIKey: ZOYUXUIHKQCFGN-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 63060 nM (pChEMBL 4.199999809265137)
Descriptors: MW 326.87, ALogP 3.32, HBA 4, HBD 1, PSA 33.73, QED 0.79
Compound (SMILES): COc1ccc(C2/C=C\CN(C(=O)C3CC3)[C@H](Cc3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: FGEYVMWKHSUPNE-YPQPGHPKSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.6, ALogP 5.32, HBA 3, HBD 0, PSA 49.85, QED 0.41
Compound (SMILES): CCN(CC)CCOC(=O)CCc1cccc2ccccc12.O=C(O)C(=O)O
InChIKey: JIIKKPHQOXGOQC-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 299.41, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C2CC2)nc1C
InChIKey: KQQFAAGFKUVOHN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 254.31, ALogP 1.98, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): O=C(c1nc2ccc(Cl)cn2c1CN1CCCC1)N1CCc2ccccc2C1
InChIKey: ZJVNNBWKHDPDJK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.91, ALogP 3.78, HBA 4, HBD 0, PSA 40.85, QED 0.68
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc2c(=O)n(-c3ccc(F)c(Cl)c3)c(=S)[nH]c2c1
InChIKey: WNBKCWGDZZOCNE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476.96, ALogP 3.29, HBA 6, HBD 2, PSA 79.36, QED 0.42
Compound (SMILES): Cc1ccsc1CCNC(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1
InChIKey: XRDCHWOTTIJQIU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.51, ALogP 3.34, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): Cc1ccc(NCc2nnc(SCC(=O)N3CCc4ccccc43)n2C)cc1
InChIKey: ZHWCETFUVNTCOS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.52, ALogP 3.42, HBA 6, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): C=COCCNC(=S)Nc1ccccc1
InChIKey: DQNMYXFLSBXPAY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 222.31, ALogP 2.13, HBA 2, HBD 2, PSA 33.29, QED 0.45
Compound (SMILES): CCC(Nc1ccc(OC)cc1OC)=C1C(=O)NC(=O)NC1=O
InChIKey: ZMUSZUXWIQXDIH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.32, ALogP 1.15, HBA 6, HBD 3, PSA 105.76, QED 0.56
Compound (SMILES): C#CCSc1ncc(-c2ccccc2)cn1
InChIKey: RCOXXSJDIHXWCP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 226.3, ALogP 2.87, HBA 3, HBD 0, PSA 25.78, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2ccc(O)cc2)C(=O)NNC(=O)c2ccncc2)cc1
InChIKey: OXBIHDZYNHWDJC-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 553.58, ALogP 2.85, HBA 7, HBD 5, PSA 158.75, QED 0.2
Compound (SMILES): O=C(O)c1ccc(C2NCC(c3ccccc3Cl)c3c2[nH]c2ccccc32)cc1
InChIKey: XEPVZMXQAWUWOU-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 402.88, ALogP 5.34, HBA 2, HBD 3, PSA 65.12, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1
InChIKey: VYMTYEDKBMRUJS-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 359.43, ALogP 4.57, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)c1C
InChIKey: WKFNCJXVHWMQRU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.56, ALogP 3.32, HBA 5, HBD 1, PSA 90.81, QED 0.66
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(N2CCCC2)n1
InChIKey: QEBSQVHHCCHYHI-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 323.32, ALogP 3.77, HBA 4, HBD 0, PSA 38.25, QED 0.86
Compound (SMILES): COc1cc(C(=O)NC(C)c2ccc3ccccc3c2)cc(Cl)c1O
InChIKey: MOHPATRPLWJMGH-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 355.82, ALogP 4.7, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): O=C(c1cc(C2CC2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: OWOYVVFMXWXPBW-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 387.48, ALogP 4.1, HBA 4, HBD 0, PSA 49.58, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1OC
InChIKey: NATCYCOOMYMWQV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.52, ALogP 3.82, HBA 6, HBD 2, PSA 120.61, QED 0.45
Compound (SMILES): CNc1cnn(-c2ccccc2)c(=O)c1Cl
InChIKey: PVAJKGQADFDSFN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 235.67, ALogP 1.93, HBA 4, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c1
InChIKey: CAUXXQUNHCPLIL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.46, ALogP 4.64, HBA 4, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): Cc1cc2nnc(SCC(=O)NCc3cccs3)n2c2ccccc12
InChIKey: HUIOOPFCCLTVBX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 368.49, ALogP 3.66, HBA 6, HBD 1, PSA 59.29, QED 0.55
Compound (SMILES): O=C(NCCC1=CCCCC1)C1COc2ccccc2O1
InChIKey: VEMNPLXEYMOXCF-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 287.36, ALogP 2.83, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): COc1cccc(N(C(=O)C[S+]([O-])CC(=O)Nc2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2cccs2)c1
InChIKey: MRMXEMBBQPMFSD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 585.72, ALogP 4.81, HBA 6, HBD 2, PSA 110.8, QED 0.31
Compound (SMILES): O=C(O)CC1c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIKey: OCDFMWZRDKFYCI-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 317.37, ALogP 2.41, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=C(NCCCn1ccnc1)c1nc(Cn2cc([N+](=O)[O-])cn2)no1
InChIKey: BWPSYIXXSHYAAQ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 346.31, ALogP 0.24, HBA 10, HBD 1, PSA 146.8, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(NCc2ccc(C)s2)cc1
InChIKey: VFAXHMNLZQEHDE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 260.36, ALogP 3.63, HBA 3, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cc1ccc(C)c(NC(S)=NC(C)C(c2ccccc2)N2CCN(C)CC2)c1
InChIKey: RGRSRLIVBRRLKQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.6, ALogP 4.38, HBA 3, HBD 2, PSA 30.87, QED 0.45
Compound (SMILES): O=S(=O)(NCC(c1cccnc1)N1CCOCC1)c1ccccc1
InChIKey: AZQPFEWEYUIBOB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.44, ALogP 1.43, HBA 5, HBD 1, PSA 71.53, QED 0.86
Compound (SMILES): CC(=O)c1ccccc1NS(=O)(=O)c1c(C)nn(-c2ccccc2)c1C
InChIKey: BBYWSZFEZZKLHC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.45, ALogP 3.49, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): O=C(Nn1cnc2ccccc2c1=O)c1ccccc1Cl
InChIKey: AOLAULMINMZESP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.72, ALogP 2.43, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)c1
InChIKey: NSDABNPTMOJLCA-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 429.45, ALogP 2.09, HBA 9, HBD 0, PSA 115.76, QED 0.4
Compound (SMILES): Nc1c(C(=O)c2ccccc2)sc2nsc(SCCN3CCOCC3)c12
InChIKey: KGJAJUQMQHLVJQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.57, ALogP 3.6, HBA 8, HBD 1, PSA 68.45, QED 0.5
Compound (SMILES): CC(C)C(=O)Nc1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1
InChIKey: PDZJYMOWNGIABP-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 361.79, ALogP 4.1, HBA 4, HBD 2, PSA 101.34, QED 0.62
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3ccccc3N3CCOCC3)cc2)n1
InChIKey: XDGMEWYNSBFISV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.46, ALogP 3.58, HBA 5, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): CCCN(CC1CC1)c1nc(N)c2c(N)nc(OC)cc2c1C#N
InChIKey: QTJLJMNEZPZJLU-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 326.4, ALogP 2.3, HBA 7, HBD 2, PSA 114.08, QED 0.84
Compound (SMILES): Cc1cc(CNC(=O)COc2cc(F)ccc2[N+](=O)[O-])c2ccccc2n1
InChIKey: CBUAOBXIYKABSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.35, ALogP 3.29, HBA 5, HBD 1, PSA 94.36, QED 0.53
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)NC1CC1
InChIKey: FNPIYPYSXURGJO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.79, ALogP 2.55, HBA 5, HBD 1, PSA 89.54, QED 0.7
Compound (SMILES): COc1cccc(C(=O)CSc2nnc(-c3cccs3)o2)c1
InChIKey: JVWKRGQWDQFRQA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 332.41, ALogP 3.78, HBA 7, HBD 0, PSA 65.22, QED 0.51
Compound (SMILES): CC(NC(=O)c1cccs1)C(c1cccs1)N1CCN(c2ccccc2)CC1
InChIKey: NNXBPKZRFHDXSZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.6, ALogP 4.49, HBA 5, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): Cc1ccc(C2=NN(C3=NN=C(N)Cc4ncnn43)C(O)(C(F)(F)F)C2)cc1
InChIKey: YYMJFSQHDRYZES-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 392.35, ALogP 0.98, HBA 9, HBD 2, PSA 117.28, QED 0.75
Compound (SMILES): CCCCc1c(O)c2ccccc2n(CCCC)c1=O
InChIKey: HQJNWEYTMIIJNY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.38, ALogP 3.85, HBA 3, HBD 1, PSA 42.23, QED 0.87
Compound (SMILES): Cn1nnnc1SCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: DMFWXHHFEQTDEK-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.44, ALogP 3.26, HBA 8, HBD 1, PSA 98.73, QED 0.5
Compound (SMILES): Cc1ccc(C(C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)o1
InChIKey: MIHHBQQSXMMRIY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.55, ALogP 3.02, HBA 8, HBD 3, PSA 157.69, QED 0.32
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1/C=C1/C(=O)NC(=O)N(c2cccc(C)c2)C1=O
InChIKey: RJLFMNCWMGVXQF-PDGQHHTCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 402.41, ALogP 2.54, HBA 5, HBD 1, PSA 99.15, QED 0.63
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: DIUMOGYJGCKTDU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.37, ALogP 2.68, HBA 5, HBD 1, PSA 88.62, QED 0.68
Compound (SMILES): O=C(NC1CCCCC1)c1nc(O)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: NQLORFPQWFZXIK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 386.84, ALogP 2.69, HBA 7, HBD 2, PSA 105.82, QED 0.71