lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC1=NN=C(c2ccc3c(c2)OCCO3)CS1
InChIKey: XYGXNTDIDPHTNY-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 305.4, ALogP 2.65, HBA 6, HBD 1, PSA 55.21, QED 0.87
Compound (SMILES): CCN=C(S)Nc1sc2c(c1C#N)CCC(C)C2
InChIKey: JSCCPKMIHIFMSB-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 279.43, ALogP 3.46, HBA 3, HBD 2, PSA 48.18, QED 0.49
Compound (SMILES): Cn1cnnc1Sc1ccc(C(=O)NCCC(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: YSURLRSFGQWHJH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 473.56, ALogP 4.83, HBA 7, HBD 1, PSA 102.95, QED 0.28
Compound (SMILES): CCCn1c(O)c(N=NC(=O)CNC(=O)Cc2ccc(OC)cc2)c2ccccc21
InChIKey: AMYRUXAJQVBFNJ-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.46, ALogP 3.73, HBA 6, HBD 2, PSA 105.28, QED 0.55
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(CO)(CCCc2ccccc2)CC1
InChIKey: FRAFGCMSDRYNSN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441.52, ALogP 4.49, HBA 3, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): COC(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1
InChIKey: RTVQIILSEFKREF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.45, ALogP 2.63, HBA 6, HBD 1, PSA 63.27, QED 0.86
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCC(C)C
InChIKey: LRWQQEYAMRGYHN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.78, ALogP 3.22, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCCCC1
InChIKey: KLMPYPTZCHNFBZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.48, ALogP 2.24, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): O=C1CC(c2ccc(F)cc2)Cc2nc(N3CCN(c4ccccc4)CC3)ncc21
InChIKey: WCBLKPCEPNLHOX-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 402.47, ALogP 3.86, HBA 5, HBD 0, PSA 49.33, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: FEFPMQDHAPTSSP-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 473.5, ALogP 3.85, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1
InChIKey: VEZJRJGLFIXQHG-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 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): CSc1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)s1
InChIKey: DSMKBTXWNFUGNE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 319.86, ALogP 3.66, HBA 5, HBD 0, PSA 47.03, QED 0.81
Compound (SMILES): CSc1nc2ccccc2n1Cc1cccc(F)c1
InChIKey: JUCTXPBOCGKHCE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.35, ALogP 3.95, HBA 3, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1cc(OC)c(OC)c(OC)c1
InChIKey: QNJGCBSAJXWUHN-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 409.42, ALogP 3.41, HBA 7, HBD 1, PSA 77.46, QED 0.64
Compound (SMILES): CC(C)n1c(O)c(N=NC(=O)CNC(=O)Cc2ccc(Cl)cc2)c2ccccc21
InChIKey: XEUIYPGGPGTDFA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.88, ALogP 4.55, HBA 5, HBD 2, PSA 96.05, QED 0.58
Compound (SMILES): Cc1onc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1[N+](=O)[O-]
InChIKey: OULSCIDUGUMQRI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 357.33, ALogP 1.94, HBA 8, HBD 1, PSA 125.2, QED 0.56
Compound (SMILES): CN(C(=O)CSc1nnc(Nc2ccccc2)s1)C1CCS(=O)(=O)C1
InChIKey: YMGPYONQYNZFSL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 398.54, ALogP 2.02, HBA 8, HBD 1, PSA 92.26, QED 0.74
Compound (SMILES): Cc1cc2c(C)ccc(C)c2nc1SCC(=O)c1cccs1
InChIKey: CQTDPCRYVQLBCA-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 327.47, ALogP 5.2, HBA 4, HBD 0, PSA 29.96, QED 0.49
Compound (SMILES): Cc1cc(C)n(CCc2nc(-c3ccc(F)cc3)cs2)n1
InChIKey: WXMUNVSKQFXTDG-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 301.39, ALogP 4.01, HBA 4, HBD 0, PSA 30.71, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])c1
InChIKey: SUENRLSWGAOSAX-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.32, ALogP 2.16, HBA 7, HBD 1, PSA 117, QED 0.44
Compound (SMILES): S=C(Nc1ccc2nsnc2c1)N1CCCC1
InChIKey: ROWKHRWNMQPEIS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.38, ALogP 2.48, HBA 4, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(COc2ccc(Cl)cc2Cl)o1
InChIKey: QIOIROGUXYVJQS-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 460.29, ALogP 5.8, HBA 5, HBD 1, PSA 69.29, QED 0.38
Compound (SMILES): NC(=O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: NAPPFTPKUGKSKQ-IERDGZPVSA-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 407.42, ALogP 2.7, HBA 6, HBD 2, PSA 111.99, QED 0.65
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1
InChIKey: YRKOLCUABJBOOC-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 305.38, ALogP 2.8, HBA 5, HBD 1, PSA 71.95, QED 0.81
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1
InChIKey: CZJQJWVSLXARKM-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 505.62, ALogP 3.14, HBA 6, HBD 1, PSA 117, QED 0.43
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ccccc1
InChIKey: QERDJXDJZXLYQD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.4, ALogP 2.08, HBA 3, HBD 1, PSA 52.65, QED 0.94
Compound (SMILES): Cc1ccc(-n2ncc3c2ncn2c(C)nnc32)cc1C
InChIKey: RTPZQAQLMZEROC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.32, ALogP 2.39, HBA 6, HBD 0, PSA 60.9, QED 0.54
Compound (SMILES): C=CC[N+](C)(C)CCCNC(=O)C=NO.[I-]
InChIKey: XPBRNQLJZZBFIV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 214.29, ALogP 0.22, HBA 3, HBD 2, PSA 61.69, QED 0.16
Compound (SMILES): O=C(CSc1nnnn1-c1ccc2c(c1)OCO2)NCc1cccs1
InChIKey: MKXQOEZLDLHNJQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 375.44, ALogP 1.86, HBA 9, HBD 1, PSA 91.16, QED 0.66
Compound (SMILES): CCOC(=O)CCCNC(=O)COC(=O)c1cccc(F)c1
InChIKey: VOZVHAYUOOXAQC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.31, ALogP 1.44, HBA 5, HBD 1, PSA 81.7, QED 0.58
Compound (SMILES): Oc1ccc(N=Nc2ccc(Br)cc2)c(O)c1
InChIKey: JXDXGMHMDHIKCO-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 293.12, ALogP 4.28, HBA 4, HBD 2, PSA 65.18, QED 0.81
Compound (SMILES): Cn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccc2c(c1)OCO2
InChIKey: WMJAFSBBJWUWDE-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 375.45, ALogP 3.18, HBA 8, HBD 0, PSA 75.47, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccccc1)n1cnnc1SC/C=C/c1ccccc1
InChIKey: MYVJOINBZKGSRB-MZXMXVKLSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.44, ALogP 4.44, HBA 5, HBD 0, PSA 47.78, QED 0.49
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)N4CCC5(CC4)OCCO5)n(C)c3nc12
InChIKey: IDSISCFUMKTLTR-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 382.42, ALogP 1.47, HBA 7, HBD 0, PSA 78.07, QED 0.64
Compound (SMILES): CC(=C1C(=O)c2ccccc2C1=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: QHORVLKSGCSXOI-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 350.39, ALogP 3.3, HBA 4, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CCOc1ccc(NC(=O)Nc2nc(SCC)ns2)cc1
InChIKey: LWUDFYXDCVQEFW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.43, ALogP 3.69, HBA 6, HBD 2, PSA 76.14, QED 0.79
Compound (SMILES): CNC(=O)Nc1ccc(C2SCCS2)cc1
InChIKey: GJDKGSWWIJZRQN-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 254.38, ALogP 2.92, HBA 3, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1cnn(Cc2c(Cl)cccc2Cl)c1
InChIKey: DXAFGAUCVQWGFJ-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 410.69, ALogP 4.91, HBA 4, HBD 1, PSA 56.15, QED 0.63
Compound (SMILES): CCOc1ccc(C(C)C)cc1S(=O)(=O)n1nc(C)cc1C
InChIKey: RZMKKRDAHWZGHC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.43, ALogP 3.26, HBA 5, HBD 0, PSA 61.19, QED 0.85
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1
InChIKey: YMLMYXBVDNYSSC-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 438.53, ALogP 2.67, HBA 5, HBD 2, PSA 120.85, QED 0.72
Compound (SMILES): Cc1ccnc(NC(=O)c2cccc(OC(F)F)c2)n1
InChIKey: GTNTUKROCVXWKR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 279.25, ALogP 2.64, HBA 4, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): CCOCCCNC(=O)c1ccc(OC)cc1
InChIKey: IJIISFSVGOJCAM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 237.3, ALogP 1.85, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): O=C1CSC(c2ccccc2[N+](=O)[O-])N1c1cccc(F)c1
InChIKey: QXKXBABVPWCGJB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 318.33, ALogP 3.51, HBA 4, HBD 0, PSA 63.45, QED 0.64
Compound (SMILES): N#CCSc1nccc(-c2cc(Cl)sc2Cl)n1
InChIKey: NGINCXHPSKIZEE-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 302.21, ALogP 4.13, HBA 5, HBD 0, PSA 49.57, QED 0.63
Compound (SMILES): CSc1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O
InChIKey: WSQMMRDVPLNQRB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.47, ALogP 3.06, HBA 4, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCC(=O)n1nc(NCc2ccccc2OC)nc1NCc1ccccc1OC
InChIKey: LGSFVJYMAYAFSZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.46, ALogP 3.57, HBA 8, HBD 2, PSA 90.3, QED 0.57
Compound (SMILES): CC1(C)CC2(C)OC(=N)C1(C#N)C2(C#N)C#N
InChIKey: PERGIMFAIDAJHC-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 228.25, ALogP 1.73, HBA 5, HBD 1, PSA 104.45, QED 0.68
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(Br)o1
InChIKey: CTPSYHDXBHYTQH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.12, ALogP 3.3, HBA 3, HBD 1, PSA 51.47, QED 0.95
Compound (SMILES): CC1=CC(=C2C(=O)NC(=S)NC2=O)C=C(C(F)(F)F)N1Cc1ccccc1
InChIKey: MNGXUGSTRXRLNI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.39, ALogP 2.68, HBA 4, HBD 2, PSA 61.44, QED 0.46
Compound (SMILES): Cc1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(C)o1
InChIKey: QDEMGFNGDDTOMZ-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 287.4, ALogP 3.84, HBA 2, HBD 1, PSA 42.24, QED 0.92
Compound (SMILES): CC(=O)N1CCC(N(CCN2CCOCC2)C(S)=Nc2ccc(C)cc2)CC1
InChIKey: VGOJUGXYQAJSQC-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 404.58, ALogP 2.56, HBA 4, HBD 1, PSA 48.38, QED 0.47
Compound (SMILES): NC(=O)c1c(Nc2nc3c(F)cccc3s2)sc2c1CCCC2
InChIKey: ISVCRFIVDJABDB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.44, ALogP 4.22, HBA 5, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): COc1ccc(CN(Cc2cc3cc4c(cc3nc2O)OCO4)C(=O)NC2CCCCC2)cc1
InChIKey: UGXYZNUIEZAQAM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 463.53, ALogP 4.72, HBA 6, HBD 2, PSA 93.15, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)CC1
InChIKey: CVWRUIBDKGFONX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.5, ALogP 3.92, HBA 5, HBD 0, PSA 75.88, QED 0.6
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: GNGLWXKLLXCVJM-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 470.6, ALogP 1.61, HBA 5, HBD 1, PSA 90.03, QED 0.66
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN1CCC(NC(=O)c2ccccc2C)CC1
InChIKey: OEANPIFWBBTVJJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.49, ALogP 2.61, HBA 5, HBD 2, PSA 87.74, QED 0.72
Compound (SMILES): Cc1ccc(C)c(NCc2ccccc2CO)c1
InChIKey: YTXWAHSYKSUPAU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.33, ALogP 3.41, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): Cc1c(NC(=O)c2ccc(=O)oc2)c(=O)n(-c2ccccc2)n1C
InChIKey: PMDKZECEQUTWCO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.32, ALogP 1.69, HBA 6, HBD 1, PSA 86.24, QED 0.79
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cc3ccc(-n4c(=O)[nH]c5ccsc5c4=O)cc3)CC2)c1C
InChIKey: KRWQJMMBIGUXKE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.59, ALogP 3.25, HBA 6, HBD 1, PSA 78.41, QED 0.49
Compound (SMILES): Nc1ccccc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: SHZZSCLMMWLSRF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.24, ALogP 2.83, HBA 6, HBD 2, PSA 124.33, QED 0.5
Compound (SMILES): O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: DLAQHEKDMDPNFF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.42, ALogP 3.27, HBA 4, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CC1CCCN(C(=O)NC(=O)c2ccc(Cl)cc2)C1
InChIKey: GZMQYDUZDKZLJL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.76, ALogP 2.92, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCCCN(CC)CCCNC(=O)Cn1nc(Cc2cccnc2)c2ccccc2c1=O
InChIKey: QICZWONRXKFYPA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 435.57, ALogP 3.01, HBA 6, HBD 1, PSA 80.12, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)CSc2n[nH]c3c4cc(OC)ccc4nc-3n2)cc1
InChIKey: KIBWFKGPHMRFPT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 409.47, ALogP 2.88, HBA 7, HBD 2, PSA 102.02, QED 0.45
Compound (SMILES): COc1ccc(C2CC(=O)OC3=C2C(=O)CC(C)(C)C3)c(OC)c1
InChIKey: FGYLHHMTHKKCAT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.38, ALogP 3.38, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: GHLJVEKNNIWOIL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 427.57, ALogP 3.68, HBA 5, HBD 2, PSA 62.83, QED 0.66
Compound (SMILES): CCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N
InChIKey: DLEAITXNZKTHMJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.53, ALogP 2.3, HBA 6, HBD 3, PSA 131.41, QED 0.61
Compound (SMILES): CN=C(S)Nc1ccc2[nH]c(O)nc2c1
InChIKey: FSGVTTCOBSNYEK-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 222.27, ALogP 1.6, HBA 3, HBD 4, PSA 73.3, QED 0.34
Compound (SMILES): N#CCCSCc1ccc(C(=O)O)o1
InChIKey: KXHJJUBTIZNZRR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 211.24, ALogP 2.12, HBA 4, HBD 1, PSA 74.23, QED 0.75
Compound (SMILES): CCCOc1cccc(CN2CCCCC2c2cccnc2)c1.Cl
InChIKey: KTOFJTQQBXIGJK-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 310.44, ALogP 4.6, HBA 3, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): CCCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: QQMWNFVGUSUQIP-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.49, ALogP 4.22, HBA 6, HBD 1, PSA 86.85, QED 0.51
Compound (SMILES): C=CCn1c(S)nnc1-c1ccccc1[N+](=O)[O-]
InChIKey: HCZVEZBCDCDJCM-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 262.29, ALogP 2.33, HBA 6, HBD 1, PSA 73.85, QED 0.4
Compound (SMILES): CC(Sc1cccc[n+]1[O-])C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: QNXQLMCVIDCABW-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 423.52, ALogP 1.46, HBA 6, HBD 1, PSA 102.65, QED 0.43
Compound (SMILES): Cc1ccc2c(CC(=O)N3CCc4ccccc43)coc2c1
InChIKey: BXOLEALNVMAQOZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.35, ALogP 3.87, HBA 2, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): Cc1c(C(=O)c2ccccc2)oc2ccc3ccccc3c12
InChIKey: ZKNZFFSZGIOMNJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.33, ALogP 5.13, HBA 2, HBD 0, PSA 30.21, QED 0.48
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccccc1N1CCOCC1
InChIKey: HWDDSOCEBMCFDX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.86, ALogP 4.39, HBA 5, HBD 1, PSA 67.6, QED 0.71
Compound (SMILES): COc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC1CCC(C)CC1
InChIKey: PCRUOXHIZNFULE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.5, ALogP 4.09, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1
InChIKey: BEGKUBYMGKHTEQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.53, ALogP 4.26, HBA 7, HBD 1, PSA 84.65, QED 0.49
Compound (SMILES): O=C(CCC(=O)N1CCN(c2ccc(O)cc2)CC1)c1ccc(Br)cc1
InChIKey: RKVOGWDUXIGHOS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 417.3, ALogP 3.47, HBA 4, HBD 1, PSA 60.85, QED 0.76
Compound (SMILES): CCC1=Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2Sc2ccc(C)cc21
InChIKey: ZCHGTPCLTSTBPE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  7497.3 nM (pChEMBL 5.125)
Descriptors: MW 422.55, ALogP 4.97, HBA 5, HBD 0, PSA 51.13, QED 0.69
Compound (SMILES): Cn1nnc2cc(C(=O)NCCC3=CCCCC3)ccc21
InChIKey: QBKDTRACFNVMKD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.36, ALogP 2.59, HBA 4, HBD 1, PSA 59.81, QED 0.88
Compound (SMILES): CC(=O)c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)s1
InChIKey: HAOORULJXIODMY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.49, ALogP 4.61, HBA 4, HBD 1, PSA 66.06, QED 0.51
Compound (SMILES): Cc1ccc(NC(S)=Nc2cccc3cnccc23)cc1C
InChIKey: QMQXKMRAOKKVLD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.42, ALogP 4.88, HBA 2, HBD 2, PSA 37.28, QED 0.4
Compound (SMILES): CN1CCN(C(c2cccc(Cl)c2)c2ccccc2Cl)CC1.O=C(O)/C=C\C(=O)O
InChIKey: AGVLPHSULNSOQO-BTJKTKAUSA-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 335.28, ALogP 4.33, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CC1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1
InChIKey: JTZNQYZKOPWNPB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.53, ALogP 2.3, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): CCN1CCN(CCCNC(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)CC1
InChIKey: GCGFVPWCMUGANO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.59, ALogP 2.38, HBA 6, HBD 2, PSA 73.91, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1
InChIKey: UMOMMADXVFEWDG-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 504.59, ALogP 3.53, HBA 8, HBD 1, PSA 119.31, QED 0.47
Compound (SMILES): CCn1c(=O)cc(OCC(=O)NC2CCCCC2)c2ccccc21
InChIKey: VUXBZICTRWEGPR-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 328.41, ALogP 2.85, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccco1
InChIKey: AIKPUWAFLPLSOI-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 321.34, ALogP 2.86, HBA 4, HBD 2, PSA 84.23, QED 0.76
Compound (SMILES): CC1CCN(c2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1
InChIKey: LMXJWHIMXNCRLH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.35, ALogP 4.4, HBA 3, HBD 0, PSA 29.02, QED 0.82
Compound (SMILES): O=C(N=Nc1c(O)[nH]c2ccc(Br)cc12)c1cc(-c2cccs2)nc2ccccc12
InChIKey: TVXFWERCMXBBSU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 477.34, ALogP 6.84, HBA 5, HBD 2, PSA 90.7, QED 0.28
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1cnccc1Sc1cc(Cl)cc(Cl)c1
InChIKey: KCFWEGFICYIDCE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 420.34, ALogP 3.94, HBA 5, HBD 2, PSA 88.16, QED 0.77
Compound (SMILES): O=C(CN1C(=O)NC2(CCCC2)C1=O)NCC1CCCO1
InChIKey: BKDGPSHTJPYBJP-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 295.34, ALogP 0.15, HBA 4, HBD 2, PSA 87.74, QED 0.72