lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(NC(=O)CCl)c1ccccc1Br
InChIKey: RRBILYKCBGQDEH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 276.56, ALogP 2.87, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1ccc(NC(S)=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1C
InChIKey: SWHACQNPIPSMSC-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 515.57, ALogP 4.44, HBA 7, HBD 5, PSA 163.03, QED 0.1
Compound (SMILES): O=C(O)CCN1C(=O)C(=C2CCCCCC2)SC1=S
InChIKey: OJSYQBBXPIPBGL-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 299.42, ALogP 2.93, HBA 4, HBD 1, PSA 57.61, QED 0.49
Compound (SMILES): O=C(NCCOc1ccccc1)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1ccc2c(c1)OCO2
InChIKey: VDVFZWMAAMGFJZ-BJKOFHAPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 526.34, ALogP 4.67, HBA 7, HBD 1, PSA 92.32, QED 0.47
Compound (SMILES): O=C(CCl)Nc1cccc2ncccc12
InChIKey: IQXGPGINYWVRSU-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 220.66, ALogP 2.41, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCOc1cccc(C(=O)c2ccc(O)c(O)c2O)c1
InChIKey: GIPLQLQEWXCSIX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.27, ALogP 2.43, HBA 5, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): CCn1cnc2cc(NCc3cccs3)ccc21
InChIKey: XPMFXDUQDTUZEU-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 257.36, ALogP 3.73, HBA 4, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3cccnc3)C(=O)Nc3ccccc3)cc2c1
InChIKey: BIIZOAMFFSLWPL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.47, ALogP 4.58, HBA 5, HBD 2, PSA 87.58, QED 0.48
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COC(=O)[C@]34C[C@@H]5C[C@H](C[C@@H](C5)C3)C4)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: NMANUXYHRYVLDW-PXNCKBSDSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.45, ALogP 0.2, HBA 9, HBD 3, PSA 136.9, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(F)cc2)cc1
InChIKey: QKYQVYSDLDANPR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.45, ALogP 2.58, HBA 4, HBD 2, PSA 95.58, QED 0.8
Compound (SMILES): CCN(CC)CCn1c(SCC(=O)NCc2ccccc2)nc2c(sc3ccccc32)c1=O
InChIKey: ZEWFJYBVIKDCCU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 480.66, ALogP 4.36, HBA 7, HBD 1, PSA 67.23, QED 0.27
Compound (SMILES): Cc1ccc(CCNC(=O)c2sc3ncccc3c2-n2c(C)ccc2C)cc1
InChIKey: NRIASWOOXMYORZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.52, ALogP 4.98, HBA 4, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): CN(C(=O)CSc1nnc(N)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: XXYQHNSHYOLBFT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.49, ALogP 0.36, HBA 10, HBD 3, PSA 152.99, QED 0.48
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1C
InChIKey: NZAHCLKSIKVPQZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.49, ALogP 1.81, HBA 9, HBD 1, PSA 103.81, QED 0.54
Compound (SMILES): CC#CCN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C
InChIKey: RXLBEAPSNRVQLA-HNNXBMFYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 298.34, ALogP 2.22, HBA 3, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): C/C(Nc1cccc(F)c1)=C(/C#N)C(N)=O
InChIKey: MGOPMGNLLMSUQB-JXMROGBWSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 10540 nM (pChEMBL 4.980000019073486)
Descriptors: MW 219.22, ALogP 1.52, HBA 3, HBD 2, PSA 78.91, QED 0.6
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)CC1
InChIKey: KMGNBHXLKZZTKE-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.53, ALogP 1.4, HBA 6, HBD 0, PSA 96.46, QED 0.69
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3C2Nc2ccc(Br)cn2)nc1
InChIKey: ZGYHUOWXXAKSDH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.26, ALogP 4.32, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): CC1CCCN(C(=O)COC(=O)Cc2ccc(Cl)cc2)C1
InChIKey: BHIMIXMFNWFFTL-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 309.79, ALogP 2.68, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CCCn1c(C)nc2c(NCCN(C)C)nc(C)nc21
InChIKey: ATCHERAIZJAIIU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.39, ALogP 1.83, HBA 6, HBD 1, PSA 58.87, QED 0.87
Compound (SMILES): COCCn1c(C)cc(O)c(C(c2ccccc2)N2CCN(c3ccc(F)cc3)CC2)c1=O
InChIKey: IWDCUPAFOJPSBW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.54, ALogP 3.56, HBA 6, HBD 1, PSA 57.94, QED 0.6
Compound (SMILES): COC(=O)/C=C1\N=C(Nc2nc(C)cc(C)n2)N(c2ccc(C)cc2)C1=O
InChIKey: ITUDISPPZOMWDW-GDNBJRDFSA-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 365.39, ALogP 2.27, HBA 7, HBD 1, PSA 96.78, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)c(C)c1
InChIKey: HEFHAQSWCCSJNZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.45, ALogP 4.47, HBA 4, HBD 1, PSA 63.99, QED 0.57
Compound (SMILES): CCn1cc(/C=C/C(=O)Nc2ccn(Cc3c(F)c(F)cc(F)c3F)n2)cn1
InChIKey: XVGNTEMJJLVICT-ONEGZZNKSA-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 393.34, ALogP 3.36, HBA 5, HBD 1, PSA 64.74, QED 0.4
Compound (SMILES): CSc1nc(N)nc(SCC(=O)OC(C)C)c1C#N
InChIKey: DQXZPYZXLKEKJH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.39, ALogP 1.7, HBA 8, HBD 1, PSA 101.89, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: XOFOVSJRRQGMAW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.44, ALogP 1.97, HBA 5, HBD 2, PSA 113.01, QED 0.79
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(N2CCCC2=O)cc1
InChIKey: DHCIXQHSVXAAGA-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 325.32, ALogP 2.97, HBA 4, HBD 1, PSA 92.55, QED 0.69
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cccc(Cl)c1
InChIKey: BZWOBHFJILYJMP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.88, ALogP 3.3, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCc2c(C)nc3c(-c4ccc(F)cc4)c(C)nn3c2C)CC1
InChIKey: HOAZCKIXEOKMEI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.56, ALogP 4.19, HBA 6, HBD 0, PSA 76.8, QED 0.51
Compound (SMILES): Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccco1
InChIKey: OBQLQIDPTOCTET-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 408.46, ALogP 2.68, HBA 7, HBD 1, PSA 91.29, QED 0.63
Compound (SMILES): CCC(Sc1ncccc1C(=O)O)C(=O)N1CCOCC1
InChIKey: WHBKBVWDCXFYSA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 310.38, ALogP 1.51, HBA 5, HBD 1, PSA 79.73, QED 0.83
Compound (SMILES): O=C(c1ccco1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIKey: IKRFCLVDCGHBLJ-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 335.79, ALogP 5.17, HBA 3, HBD 0, PSA 35.14, QED 0.48
Compound (SMILES): CCCCN1C(=O)NC2NC(=O)NC21
InChIKey: GRWZXGWXWJJTKH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.23, ALogP -0.22, HBA 2, HBD 3, PSA 73.47, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc1
InChIKey: LFXYTJMPRONPGJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.38, ALogP 3.67, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccccn3)n2)cc1
InChIKey: REODZFWGFASLCE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.4, ALogP 2.91, HBA 5, HBD 2, PSA 83.56, QED 0.7
Compound (SMILES): CCOc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2c(C)nc(O)nc2O)cc1
InChIKey: VSBMDWWJTNMKPT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 506.97, ALogP 2.76, HBA 8, HBD 3, PSA 141.95, QED 0.4
Compound (SMILES): CC/C(NNc1ccccc1)=C1/C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: LUUUXPHCAVOEFA-WUKNDPDISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.4, ALogP 2.56, HBA 6, HBD 3, PSA 99.77, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1N(C(C)=O)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: DUDFMZJZYOVFSQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.36, ALogP 2.26, HBA 7, HBD 0, PSA 123.89, QED 0.34
Compound (SMILES): Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)NC(=O)NC(C)(C)C)n1
InChIKey: COOUSQMAOHFIAN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.51, ALogP 3.29, HBA 9, HBD 2, PSA 140.53, QED 0.39
Compound (SMILES): O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NC1CCCC1
InChIKey: YVJORNHJEOFSFW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.34, ALogP 2.84, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3
InChIKey: CPLHVPAYUQAHAW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.47, ALogP 2.77, HBA 7, HBD 1, PSA 77.68, QED 0.85
Compound (SMILES): COc1ccc(C(C)NC(=O)c2ccc(Br)cc2)cc1OC
InChIKey: BLXYKYRUKQSVJO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 364.24, ALogP 3.96, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1)n2CCOC
InChIKey: HKRKLJOJSTYUJZ-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 494.39, ALogP 3.48, HBA 7, HBD 1, PSA 91.14, QED 0.46
Compound (SMILES): Cn1c(SCC(=O)Nc2nccs2)nnc1C12CC3CC(CC(C3)C1)C2
InChIKey: BXEAULHHRQXMPL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.55, ALogP 3.47, HBA 7, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)cc1
InChIKey: LYPQZWXXKVNPOT-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 477.52, ALogP 3.64, HBA 6, HBD 2, PSA 121.86, QED 0.45
Compound (SMILES): Cc1noc(C)c1COc1cccc(C(=O)OC(C)C#N)c1
InChIKey: JTIHGVGLNTTXCL-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 300.31, ALogP 2.94, HBA 6, HBD 0, PSA 85.35, QED 0.79
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1ccccc1O
InChIKey: LFHJMHMAAUMJTO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.3, ALogP 1.51, HBA 4, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1ccccc1
InChIKey: QJMJJHFUVVCVPE-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 328.39, ALogP 3.13, HBA 4, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): CNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(C(C)C)c1=N
InChIKey: YJQZLBVSABEZBW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.37, ALogP 1.38, HBA 6, HBD 2, PSA 92.25, QED 0.7
Compound (SMILES): O=C(CC1NCCNC1=O)OCc1ccccc1
InChIKey: CTQHHKCTNDZTQH-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 248.28, ALogP 0.21, HBA 4, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)NNC1=NC(=O)CC(C(=O)Nc2ccccc2)S1
InChIKey: LAEIVIZPRAJBGR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.44, ALogP 1.96, HBA 6, HBD 3, PSA 108.89, QED 0.68
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCSc1ncccn1
InChIKey: NANRDHMGNGOEQN-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 383.23, ALogP 0.77, HBA 8, HBD 1, PSA 98.46, QED 0.41
Compound (SMILES): COc1ccc(-c2nc(S)c3c(n2)Oc2ccc(C)cc2C3)cc1O
InChIKey: GNCVGSKDSPSQOF-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 352.42, ALogP 4.15, HBA 6, HBD 2, PSA 64.47, QED 0.42
Compound (SMILES): Cc1cccc2sc(N(CCN(C)C)C(=O)/C=C/c3cccs3)nc12.Cl
InChIKey: FIIMXMMLCJGEFC-RRABGKBLSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.53, ALogP 4.27, HBA 5, HBD 0, PSA 36.44, QED 0.61
Compound (SMILES): CCOc1ccccc1Oc1c(C)oc2cc(OC(=O)c3ccco3)ccc2c1=O
InChIKey: MUEZRLPDKPSWGQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.39, ALogP 5.1, HBA 7, HBD 0, PSA 88.11, QED 0.32
Compound (SMILES): CN(CCc1ccccn1)S(=O)(=O)c1ccccc1F.Cl
InChIKey: AMDNTRFSXJWDMA-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 294.35, ALogP 2.08, HBA 3, HBD 0, PSA 50.27, QED 0.85
Compound (SMILES): N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1
InChIKey: FNVUSBKBLIUPLP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.51, ALogP 0.35, HBA 6, HBD 1, PSA 110.58, QED 0.71
Compound (SMILES): O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)C1CC1
InChIKey: UQECRXABDQQQBQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.3, ALogP 3.08, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCC3CCCCC3)sc2n1
InChIKey: ZMOMPKDRUNGYJL-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 317.46, ALogP 3.81, HBA 4, HBD 2, PSA 68.01, QED 0.9
Compound (SMILES): COc1ccccc1C1CC(=O)Oc2cc(OC)c(OC)c(OC)c21
InChIKey: HCAAUFRAGZBANF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 344.36, ALogP 3.16, HBA 6, HBD 0, PSA 63.22, QED 0.61
Compound (SMILES): O=C(CN(C(=O)c1csnn1)c1cccc(Cl)c1)NC1CCCC1
InChIKey: BRJHJMHSWZOMTQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.86, ALogP 2.9, HBA 5, HBD 1, PSA 75.19, QED 0.88
Compound (SMILES): CC1(c2ccccc2)NC(=O)N(CCOc2ccccc2)C1=O
InChIKey: SWTXEVDFRXLPBO-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 310.35, ALogP 2.53, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccccc3F)CC2)c(OC)c1.O=C(O)C(=O)O
InChIKey: JMCUXIXWQFKTSP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 344.43, ALogP 3.16, HBA 4, HBD 0, PSA 24.94, QED 0.8
Compound (SMILES): Cc1cc(C)nc(NC2=NCC(=O)N2c2ccc(Cl)cc2)n1
InChIKey: UQTAMSLFVPUNCR-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 315.76, ALogP 2.56, HBA 5, HBD 1, PSA 70.48, QED 0.92
Compound (SMILES): COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2c(C)noc2C)c1
InChIKey: GPLNSIMFPJYBKB-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 464.93, ALogP 4.14, HBA 7, HBD 0, PSA 98.94, QED 0.48
Compound (SMILES): CCCCNC(=O)c1ccc(N2CCC3(CC2)OCCO3)c([N+](=O)[O-])c1
InChIKey: QMOVOKGOQUSZGX-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 363.41, ALogP 2.47, HBA 6, HBD 1, PSA 93.94, QED 0.47
Compound (SMILES): N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
InChIKey: KUXUMXOWEWRGNF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.44, ALogP 1.68, HBA 8, HBD 2, PSA 114.62, QED 0.48
Compound (SMILES): O=C(COC(=O)c1oc2ccccc2c1COc1ccccc1)NCCN1C(=O)CSC1=O
InChIKey: SYJGTQAMIIRNLG-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 468.49, ALogP 2.98, HBA 8, HBD 1, PSA 115.15, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1
InChIKey: QNZDWPNJUOHPQK-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 370.41, ALogP 4.7, HBA 5, HBD 3, PSA 87.14, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C)cc2)SCC1=O
InChIKey: AUWFBYRJBSKVGH-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 277.35, ALogP 2.5, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCCN1C(=O)C(O)(CC(=O)c2ccc(CC)cc2)c2cc(Br)ccc21
InChIKey: HPFMYVYDTXHXLA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.32, ALogP 4.23, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCC1
InChIKey: LAFZTFXWEBIHKP-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 351.43, ALogP 2.71, HBA 5, HBD 0, PSA 55.2, QED 0.54
Compound (SMILES): CCCN(CCC)C(=O)NC1CC(=O)N(c2ccc(OC)cc2)C1
InChIKey: XNTAPCVDUWKFNQ-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 333.43, ALogP 2.63, HBA 3, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CC(C)CN=C(S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: FVRWEFJDTNGIIA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.5, ALogP 3.29, HBA 4, HBD 1, PSA 51.13, QED 0.39
Compound (SMILES): COc1ccccc1N(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(C)cc1
InChIKey: WSTSIKZAEZGZRZ-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 388.49, ALogP 2.82, HBA 4, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): N#CC(C(=O)CCN1C(=O)C2CC=CCC2C1=O)c1nc2ccccc2[nH]1
InChIKey: JHWPSDWPELTFGM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.39, ALogP 2.08, HBA 5, HBD 1, PSA 106.92, QED 0.65
Compound (SMILES): CN(C(=O)C(C)(C)C)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1
InChIKey: CENLKNCFMZTECF-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 380.49, ALogP 3.66, HBA 3, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)Nc2ccccc2)cc1
InChIKey: PMYXWFCGZUEJCL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 401.49, ALogP 1.9, HBA 4, HBD 2, PSA 95.58, QED 0.75
Compound (SMILES): O=C(c1cc(-c2ccco2)nc2ccccc12)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1
InChIKey: HOBOYZBYNYELPC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 470.92, ALogP 6, HBA 6, HBD 0, PSA 85.26, QED 0.3
Compound (SMILES): COc1ccc(C(=O)N2CCCC(CNC(=O)c3ccccc3Cl)C2)o1
InChIKey: YVOSQZJKSDHPIG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.84, ALogP 3.22, HBA 4, HBD 1, PSA 71.78, QED 0.87
Compound (SMILES): CCS(=O)(=O)N1CCC(c2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1
InChIKey: ZZDWFCDBUSGWEF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.4, ALogP 3.28, HBA 5, HBD 0, PSA 76.3, QED 0.8
Compound (SMILES): CC(C1CCN(Cc2nc(C3CC3)no2)CC1)N1CCOCC1
InChIKey: OKIIETOODQKKJX-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 320.44, ALogP 1.88, HBA 6, HBD 0, PSA 54.63, QED 0.83
Compound (SMILES): CNC(=O)c1ccc(CSc2nc3ccncc3n2Cc2ccc(C)cc2)cc1
InChIKey: JOFMVHCURAFOLF-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 402.52, ALogP 4.44, HBA 5, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)cc1
InChIKey: UTMUIEUYWCDQPD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.38, ALogP 1.25, HBA 6, HBD 1, PSA 113.09, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(C)c(C)c3)c(=O)c3cc(OC)ccc32)cc1
InChIKey: MSJCVMGJBOZQRO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.53, ALogP 4.51, HBA 6, HBD 1, PSA 86.63, QED 0.4
Compound (SMILES): COc1ccc(OCC(=O)Nc2nnc3n2CCS3)cc1
InChIKey: VERVXNBCABYFSC-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 306.35, ALogP 1.41, HBA 7, HBD 1, PSA 78.27, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(c3ccc([N+](=O)[O-])cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: JDAGQSBEKGIRTM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 529.56, ALogP 1.97, HBA 8, HBD 3, PSA 195.8, QED 0.3
Compound (SMILES): CCOC(=O)c1c(C2COc3ccccc3O2)csc1NC(=O)c1ccco1
InChIKey: NPZFKJTWPRNAMI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.42, ALogP 4.28, HBA 7, HBD 1, PSA 87, QED 0.64
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)c1
InChIKey: DTWLLIYHKBMMCN-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 429.5, ALogP 2.63, HBA 6, HBD 1, PSA 101.62, QED 0.67
Compound (SMILES): O=C(CNS(=O)(=O)c1cccs1)N1CCCC1
InChIKey: RDYYZBPGAXBUCH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 274.37, ALogP 0.65, HBA 4, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCCCN2CCCC2=O)CC1
InChIKey: XJGCQGCKABRIHH-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 458.99, ALogP 3.64, HBA 5, HBD 1, PSA 78.68, QED 0.61