lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)N2CCCC2)c1
InChIKey: BVFXEDNVBLBDSA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.59, ALogP 3.54, HBA 7, HBD 1, PSA 93.53, QED 0.37
Compound (SMILES): CCC1(CC)C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O
InChIKey: BZSUCXMSIBKQTI-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.44, ALogP 3.98, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccccc12)C(C)C.O=C(O)C(F)(F)F
InChIKey: IIFHLTRGJXWGJI-GQRDWQEESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.55, ALogP 2.52, HBA 4, HBD 3, PSA 90.54, QED 0.64
Compound (SMILES): CCOc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2CCc2ccc(OC)cc2)cc1
InChIKey: FUJUEQHORNYYBM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 487.56, ALogP 4.5, HBA 5, HBD 1, PSA 88.18, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O
InChIKey: QAQJMLQRFWZOBN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 414.54, ALogP 4.62, HBA 7, HBD 3, PSA 113.29, QED 0.23
Compound (SMILES): CCOc1ccc(CNc2ccc(N3CCCC3)cc2)cc1
InChIKey: ZGSRIWGMVVTLKB-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.41, ALogP 4.3, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): CC(=O)c1sc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)nc1C
InChIKey: RWMRJYIRDROENV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.27, ALogP 3.51, HBA 7, HBD 1, PSA 90.02, QED 0.65
Compound (SMILES): c1ccc(CNc2ncnc3[nH]ncc23)cc1
InChIKey: NNSLOBNGHHXORI-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 225.25, ALogP 1.97, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIKey: DWHCUASDNUNYKO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.36, ALogP 3.89, HBA 4, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): O=C(NCCCn1ccnc1)c1cc2c(s1)CCCCC2
InChIKey: VUZFUFWUHMOTAM-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 303.43, ALogP 3.03, HBA 4, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): CCOC(=O)CN1C(=O)N[C@@H](c2ccco2)C(C(C)=O)=C1C
InChIKey: XCIVLWCRLKPUNZ-AWEZNQCLSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.32, ALogP 1.77, HBA 5, HBD 1, PSA 88.85, QED 0.84
Compound (SMILES): O=C(O)C/C(=C\c1ccco1)C(=O)O
InChIKey: IGWBCHOUEKOEOW-GQCTYLIASA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 196.16, ALogP 1.22, HBA 3, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): Oc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc3c(c2)CCO3)c1
InChIKey: TXRWLQWWUZKPPE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.49, ALogP 4.96, HBA 3, HBD 2, PSA 48.49, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(/C=C3\C(C)=Nc4ccccc43)c(O)o2)cc1
InChIKey: QLECYKQCKALBFV-LFIBNONCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.36, ALogP 4.7, HBA 5, HBD 1, PSA 67.85, QED 0.75
Compound (SMILES): Cc1nn2c(Nc3ccc(F)cc3)c3c(nc2c1-c1ccccc1)CCC3
InChIKey: FXUBDWLMGBEYMS-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 358.42, ALogP 5.08, HBA 4, HBD 1, PSA 42.22, QED 0.56
Compound (SMILES): CCN(CC)C(=O)COc1ccc2oc(-c3ccco3)cc(=O)c2c1
InChIKey: OKKIBJUTCGXOCG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 341.36, ALogP 3.3, HBA 5, HBD 0, PSA 72.89, QED 0.69
Compound (SMILES): Cc1ccc(N2CN(Cc3ccco3)CN=C2S)cc1
InChIKey: CDOMGPAYQNBRPL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.39, ALogP 3.11, HBA 4, HBD 1, PSA 31.98, QED 0.88
Compound (SMILES): O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1ccccc1
InChIKey: GYGHXQCTMUNVPS-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 325.37, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): CCC(=S)/C=C1\Sc2ccccc2N1CCCS(=O)(=O)[O-].[Na+]
InChIKey: WDRHCOWTQXVDMV-DZOOLQPHSA-M
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 343.5, ALogP 3.5, HBA 5, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): COc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2OC)cc(N2C(=O)CCC2=O)c1
InChIKey: ILSWJQWVPUEEFX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.49, ALogP 3.86, HBA 6, HBD 2, PSA 114.04, QED 0.5
Compound (SMILES): Cc1csc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)n1
InChIKey: AWMRTMAWOOHNGZ-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 353.23, ALogP 5.27, HBA 4, HBD 1, PSA 55.13, QED 0.7
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)c2ncccc12
InChIKey: DDQDAAIGJSRNPU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 364.43, ALogP 4.2, HBA 4, HBD 1, PSA 68.29, QED 0.59
Compound (SMILES): Cc1cc(C)c(-c2cc(C(F)(F)F)no2)c(O)n1
InChIKey: GDFROHHQWZKCGS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.2, ALogP 3.08, HBA 4, HBD 1, PSA 59.15, QED 0.85
Compound (SMILES): CCCCCCCCCOC(=O)C(CC(=O)O)N1CCOCC1
InChIKey: ICFYFSBXKOOUGB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.44, ALogP 2.46, HBA 5, HBD 1, PSA 76.07, QED 0.44
Compound (SMILES): O=C1CN(C(=O)COC(=O)Cc2ccccc2)c2ccccc2N1
InChIKey: OYNURGRZQPPOKE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.34, ALogP 1.76, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): CCOC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1OC
InChIKey: QKUYTDUGADCVIP-YBEGLDIGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.39, ALogP 2.24, HBA 6, HBD 1, PSA 94.17, QED 0.42
Compound (SMILES): O=S(=O)(NC1CCCCC1)c1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: YAWISMKQAPRZFW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.47, ALogP 4.01, HBA 5, HBD 1, PSA 85.09, QED 0.72
Compound (SMILES): CCC(=O)NNC(=O)c1c(O)nc2ccccc2c1O
InChIKey: FTJBBUPVSROXSG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 275.26, ALogP 0.82, HBA 5, HBD 4, PSA 111.55, QED 0.61
Compound (SMILES): [O-][n+]1c2ccc3nonc3c2nn1-c1ccccc1Cl
InChIKey: CICNAWVEVBEDLO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.67, ALogP 1.85, HBA 6, HBD 0, PSA 83.68, QED 0.39
Compound (SMILES): CCOC(=O)Nc1cc(OCC)c(NC(=O)C2CC2)cc1OCC
InChIKey: LGZQBZYIFNBMOJ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 336.39, ALogP 3.4, HBA 5, HBD 2, PSA 85.89, QED 0.76
Compound (SMILES): C=CCOC(=O)/C(=C/c1ccco1)NC(=O)/C=C/c1ccccc1
InChIKey: FDOPOJNQWWRZPM-UDUOVWRXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.35, ALogP 3.18, HBA 4, HBD 1, PSA 68.54, QED 0.48
Compound (SMILES): CCc1ccc(NC(=O)c2c(Cl)nc(C)c(Cl)c2C)cc1
InChIKey: SGYMNDQMDBSFGE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.22, ALogP 4.82, HBA 2, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): Cc1ccccc1NC(=O)C(C)N1C(=O)c2ccccc2C1=O
InChIKey: FFHDASNWZPGFTB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.34, ALogP 2.62, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3ccc(C(=O)N(C)C)cc3)n2)c1
InChIKey: ISGFJSJTEUWYQX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.43, ALogP 3.77, HBA 4, HBD 1, PSA 58.12, QED 0.76
Compound (SMILES): Cc1nc2ccc(Br)cc2c2c1CC(CO)O2
InChIKey: ZQEJVMRULGYTGX-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.15, ALogP 2.6, HBA 3, HBD 1, PSA 42.35, QED 0.88
Compound (SMILES): Cc1ccccc1N1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: PLMXRUFNKDUEQK-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.75, ALogP 4.45, HBA 4, HBD 0, PSA 43.86, QED 0.65
Compound (SMILES): CC1=C(Br)C(=O)C(C)=C(Br)C1=O.Cc1c(O)c(Br)c(C)c(O)c1Br
InChIKey: QPUPISPNAHNDHB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 589.9
Compound (SMILES): Cc1ccc2c(CN3CCCCC3C)cc(=O)oc2c1C.Cl
InChIKey: BTRIMQGGROADKS-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 285.39, ALogP 3.78, HBA 3, HBD 0, PSA 33.45, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)CSc1nccn1C
InChIKey: ZPCMIXZGXOLGEH-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.33, ALogP 2.4, HBA 5, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): CN=C(S)N(Cc1ccco1)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: YPUSTCCCCJSODH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.45, ALogP 3.22, HBA 6, HBD 2, PSA 80.32, QED 0.41
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccccc1
InChIKey: VCGAKNVBSYIHOV-LGMDPLHJSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 459.98, ALogP 3.78, HBA 5, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CN(C)C(=O)ON=C(N)COc1ccc(C(C)(C)C)cc1
InChIKey: HRVRYNJJISKOTJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 293.37, ALogP 2.33, HBA 4, HBD 1, PSA 77.15, QED 0.4
Compound (SMILES): N#CC(C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCOCC1
InChIKey: LSTQBCLFJHIIGJ-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.45, ALogP 2.95, HBA 7, HBD 0, PSA 88.34, QED 0.75
Compound (SMILES): O=c1oc2cc(O)ccc2c2c1CCCC2
InChIKey: OCRPPMHVRQIWOS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 216.24, ALogP 2.38, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1
InChIKey: DVTNYDUYSOLOMJ-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 319.41, ALogP 3.12, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)c1
InChIKey: FNDRFDTUZWUUER-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.27, ALogP 5.08, HBA 4, HBD 2, PSA 76.02, QED 0.58
Compound (SMILES): NC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: CHFTZYINNDKEEA-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 334.35, ALogP 1.36, HBA 5, HBD 2, PSA 107.72, QED 0.88
Compound (SMILES): O=C(C[N+]1(c2ccccc2)CCOCC1)c1ccccc1
InChIKey: YCVTUSIXNJAXKA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 282.36, ALogP 2.91, HBA 2, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): O=C(CC1CCCCC1)c1c(O)c2ccccc2oc1=O
InChIKey: SVCSEACFHNYQRG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.33, ALogP 3.65, HBA 4, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): Cn1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)c2ccccc21
InChIKey: KEOHLLMOOUKYOC-GZTJUZNOSA-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 334.4, ALogP 4.42, HBA 4, HBD 0, PSA 42.31, QED 0.65
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccco2)cn1
InChIKey: AHKNYTXFQLGIEJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.34, ALogP 3.19, HBA 5, HBD 2, PSA 93.46, QED 0.75
Compound (SMILES): Cc1c(C(=O)N2CCN(CCc3ccccc3)CC2)oc2ccccc12
InChIKey: QQNVRWYIDKIMFD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.45, ALogP 3.74, HBA 3, HBD 0, PSA 36.69, QED 0.72
Compound (SMILES): CC1CN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CCN1c1ccccc1
InChIKey: FGRRRMBQNWFBNZ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.75, ALogP 4.53, HBA 4, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): CCOC(=O)c1[nH]c(O)nc1COC(=O)c1cc2ccccc2o1
InChIKey: UCFFJRDWKCMXGZ-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 330.3, ALogP 2.4, HBA 7, HBD 2, PSA 114.65, QED 0.69
Compound (SMILES): Cc1ccc2[nH]c(C3CCCN(C(S)=Nc4ccccc4C)C3)nc2c1
InChIKey: PNWLCSZUPSYDGA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.52, ALogP 4.98, HBA 2, HBD 2, PSA 44.28, QED 0.38
Compound (SMILES): COc1ccccc1-c1nn2c(C3COc4ccccc4O3)nnc2s1
InChIKey: AQJBQNUUTXOYGL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.4, ALogP 3.37, HBA 8, HBD 0, PSA 70.77, QED 0.55
Compound (SMILES): O=c1oc2ccccc2n1Cc1ccccc1Cl
InChIKey: TXYKXLSNFKAKJF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.69, ALogP 3.3, HBA 3, HBD 0, PSA 35.14, QED 0.71
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1
InChIKey: LNOZTSNRDAUUCK-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 401.49, ALogP 2.15, HBA 5, HBD 1, PSA 78.95, QED 0.85
Compound (SMILES): C=C(C)Cn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3
InChIKey: HOZCTYSYMGCHKW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 415.54, ALogP 3.52, HBA 7, HBD 1, PSA 77.13, QED 0.36
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1OC
InChIKey: LALCDJCLSWCKCF-UNOMPAQXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 58800 nM (pChEMBL 4.230000019073486)
Descriptors: MW 486.57, ALogP 4.02, HBA 7, HBD 2, PSA 105.17, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)Nc1ccc(Br)cn1
InChIKey: YMTRBGWKVMOBEE-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 336.15, ALogP 3.22, HBA 4, HBD 2, PSA 72.48, QED 0.88
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)C3CCC3)CC2)cc1
InChIKey: XOZSMCJEKOARQS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 286.38, ALogP 2.34, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): COc1cc(OC)c(-c2nnc(-c3ccc(OC)c(OC)c3OC)o2)cc1OC
InChIKey: BWAPFFCBOVNGJB-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 402.4, ALogP 3.46, HBA 9, HBD 0, PSA 94.3, QED 0.56
Compound (SMILES): COc1cccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)c1
InChIKey: WHMANSZLUFTIJW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.41, ALogP 3.38, HBA 7, HBD 1, PSA 91.68, QED 0.55
Compound (SMILES): COc1cccc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)c1
InChIKey: NNJDIXRJEOADOC-BOPFTXTBSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 322.36, ALogP 2.77, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)NCC1CCCO1
InChIKey: GLAAVHKHXCMMFM-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.55, ALogP 2.59, HBA 8, HBD 2, PSA 110.52, QED 0.39
Compound (SMILES): CCN1CCN(S(=O)(=O)c2cc(C)c(OC)cc2C)CC1
InChIKey: PLOJMANXGXYPHW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.44, ALogP 1.64, HBA 4, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): COc1ccccc1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIKey: QBKWSDDPQPWLIX-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 362.43, ALogP 2.96, HBA 6, HBD 1, PSA 85.36, QED 0.77
Compound (SMILES): CCC(Sc1ncccc1C(=O)O)C(=O)N1CCCC1
InChIKey: YYRZHQLGFVGNFS-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 294.38, ALogP 2.27, HBA 4, HBD 1, PSA 70.5, QED 0.84
Compound (SMILES): CC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: VNNFVYNLDQZIMF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.32, ALogP 1.4, HBA 4, HBD 1, PSA 80.31, QED 0.88
Compound (SMILES): Cc1cccc(OCCSc2nc(N)cc(N)n2)c1
InChIKey: SIVHMFYMNYGWRZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.37, ALogP 2.12, HBA 6, HBD 2, PSA 87.05, QED 0.49
Compound (SMILES): O=C(Cc1csc(Nc2nc(S)nc3ccccc23)n1)NCc1cccc(Cl)c1
InChIKey: OJFAQCUHPNEINO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.97, ALogP 4.63, HBA 7, HBD 3, PSA 79.8, QED 0.3
Compound (SMILES): O=C(CNC(=O)C1CCCCC1)Nc1ccc(Cl)cc1
InChIKey: QETSDJNFIAUZKZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.78, ALogP 2.98, HBA 2, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): CC1(C)C(C=C(Cl)Cl)C1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: VXOZEHBONIJFQO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.18, ALogP 4.12, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CCCCCCNC(=O)N[C@H](C(=O)NCCC[C@H]1CN2C(=NC[C@H]2C)N1CCC(c1ccccc1)c1ccccc1)C(C)O
InChIKey: YVEHESBJPZPHOZ-VNPJDHAASA-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 604.84, ALogP 4.48, HBA 6, HBD 4, PSA 109.3, QED 0.2
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1
InChIKey: KRKCCRPGHKZOQN-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 419.5, ALogP 1.65, HBA 6, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCN4CNCC4=O)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: IAWCIZMYOBXATM-IQGXZWDMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 639.75, ALogP 2.69, HBA 8, HBD 1, PSA 113.42, QED 0.36
Compound (SMILES): CC1(C)Oc2ccc(C(=O)NC3CCCC3)cc2N(CC(=O)NC2CCCC2)C1=O
InChIKey: GBPCHJUYHGWGEL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.52, ALogP 2.92, HBA 4, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): CC(C)n1c(S)nc2cc(C(F)(F)F)ccc21
InChIKey: UGSVUZQFISKBES-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 260.28, ALogP 3.92, HBA 3, HBD 1, PSA 17.82, QED 0.77
Compound (SMILES): CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CC(C)(C)N(C)C3
InChIKey: CPCSUYJJFHVSJK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.54, ALogP 2.66, HBA 8, HBD 1, PSA 80.92, QED 0.79
Compound (SMILES): COCCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccoc1C
InChIKey: DKZQOTXBPSKGAJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.51, ALogP 3.39, HBA 9, HBD 1, PSA 100.64, QED 0.4
Compound (SMILES): Cc1nn2c(N3CCN(CCO)CC3)c3c(nc2c1-c1ccccc1)CCCC3
InChIKey: VNYPARHJACZIQX-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  6947.67 nM (pChEMBL 5.1579999923706055)
Descriptors: MW 391.52, ALogP 2.7, HBA 6, HBD 1, PSA 56.9, QED 0.74
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)oc2ccccc12
InChIKey: HUTOKBCXOXAXPD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 389.38, ALogP 4.12, HBA 4, HBD 0, PSA 49.58, QED 0.66
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)Cc3cccs3)n2)cc1OC
InChIKey: YWIIKNXRBCHUDW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 486.6, ALogP 2.61, HBA 9, HBD 1, PSA 111.47, QED 0.42
Compound (SMILES): Nc1nc(-c2ccccc2)nc(-c2ccccc2O)n1
InChIKey: PYRIHWXWFMRKLX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human adenosine A3 receptor expressed in HEK 293 cells after 1 hr by scintillation counting
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 264.29, ALogP 2.49, HBA 5, HBD 2, PSA 84.92, QED 0.74
Compound (SMILES): COc1cccc2[nH]c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc3c12
InChIKey: QVLMDYZHUPCMPA-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 417.47, ALogP 3.17, HBA 7, HBD 1, PSA 75.74, QED 0.55
Compound (SMILES): OCCN1CCN(C(=S)c2ccc(Br)cc2)CC1
InChIKey: DCPORXIEYXSVRE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.26, ALogP 1.73, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)cs1)Nc1cccc([N+](=O)[O-])c1
InChIKey: DRNQKLUHLUYHPV-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 371.44, ALogP 4.45, HBA 6, HBD 1, PSA 85.13, QED 0.39
Compound (SMILES): N#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ccccc2O)CC1
InChIKey: DHXVEOJIDJUIEQ-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 324.34, ALogP 2.5, HBA 6, HBD 1, PSA 93.64, QED 0.69
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccc(OC)c(Br)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: YEDBTYHFKGIALF-ZNIBHDIESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 740.7, ALogP 6.31, HBA 7, HBD 0, PSA 90.31, QED 0.18
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(C(=O)c3ccco3)CC2)CC1
InChIKey: AOYURGWPJKRICF-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 450.52, ALogP 1.27, HBA 7, HBD 0, PSA 117.17, QED 0.69
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1
InChIKey: QITLNUDISIYZNQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 537.47, ALogP 3.48, HBA 9, HBD 1, PSA 133.78, QED 0.36
Compound (SMILES): CCOCCCn1c(=N)c(C(N)=S)cc2c(=O)n3cccc(C)c3nc21
InChIKey: FNYOQWPTWAKZSS-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 371.47, ALogP 1.5, HBA 7, HBD 2, PSA 98.4, QED 0.39
Compound (SMILES): Cc1cc(C)n(-c2nc(NCCCN(C)C)c3c4c(sc3n2)CCCC4)n1
InChIKey: OBYWVKBVUSCYQS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.55, ALogP 3.74, HBA 7, HBD 1, PSA 58.87, QED 0.66
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1c1ccc(OC)cc1
InChIKey: JJRRWFMLOAUKKK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 569.65, ALogP 5.72, HBA 8, HBD 0, PSA 99.21, QED 0.28