lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C/C(=C\Nc1ccc(C(=O)N2CCOCC2)cc1)c1nc2ccccc2o1
InChIKey: SHKPKOOIROFEED-DTQAZKPQSA-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 377.4, ALogP 2.95, HBA 6, HBD 1, PSA 84.67, QED 0.54
Compound (SMILES): Cc1ccc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)s1
InChIKey: OQQCEJZJBGRXMD-XNTDXEJSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.39, ALogP 2.9, HBA 4, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): COc1ccc(CNC(=O)c2cccc(-c3ccc(C)c4ccccc34)n2)cc1
InChIKey: HBTJDBTWVVMSQM-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 382.46, ALogP 5.15, HBA 3, HBD 1, PSA 51.22, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(cc2C#N)CN(C)CC3)cc1
InChIKey: KLJPHYWKWWUFMB-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 368.46, ALogP 2.68, HBA 6, HBD 1, PSA 78.25, QED 0.82
Compound (SMILES): COc1ccc(CC(=O)NNc2ncnc3c2cnn3Cc2ccccc2)cc1OC
InChIKey: NUWLNOICTILZBH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.46, ALogP 2.58, HBA 8, HBD 2, PSA 103.19, QED 0.42
Compound (SMILES): Cn1c(=O)cc(SCC(=O)NCCC2=CCCCC2)c2cc(Cl)ccc21
InChIKey: CQOMYLNFDOOFAE-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 390.94, ALogP 4.29, HBA 4, HBD 1, PSA 51.1, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)CC1
InChIKey: FGUIBNCYUOPAGE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.58, ALogP 3.48, HBA 5, HBD 0, PSA 70.16, QED 0.56
Compound (SMILES): CCCN1CCC(=O)N([C@H](CSc2ccc(C)cc2)Cc2ccccc2)CC1
InChIKey: IEDPPOCSMNZONV-QFIPXVFZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 396.6, ALogP 4.64, HBA 3, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)c2ccc(Cl)nc2)s1
InChIKey: QYGIFYBKXLGNPN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.78, ALogP 3.14, HBA 5, HBD 1, PSA 67.77, QED 0.86
Compound (SMILES): CCCC(CCC(=O)Nc1cc([N+](=O)[O-])ccc1O)C(=O)O
InChIKey: WDKLVJMLWYWHQX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.31, ALogP 2.52, HBA 5, HBD 3, PSA 129.77, QED 0.38
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)cc1
InChIKey: HPILVPHVPKUJFW-XBXARRHUSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.19, ALogP 3.42, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): Cc1ccc(CN2CCN(Cc3ccc4cc(F)ccc4n3)CC2CCO)o1
InChIKey: XHBSOWIPCGRDOZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.47, ALogP 3.34, HBA 5, HBD 1, PSA 52.74, QED 0.71
Compound (SMILES): O=C(Nc1ccc(-c2ccc3nncn3n2)cc1)C1CCCCC1
InChIKey: PTJNIYFHKKUYIF-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 321.38, ALogP 3.31, HBA 5, HBD 1, PSA 72.18, QED 0.8
Compound (SMILES): Cc1ccnc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1
InChIKey: KRZBWKRPRKNWHY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.41, ALogP 3.04, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): C/C(=C\c1ccco1)C1C(C#N)=C(N)Oc2[nH]nc(-c3ccccc3)c21
InChIKey: ORRIBHZQKOAYQB-ZRDIBKRKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.37, ALogP 3.94, HBA 5, HBD 2, PSA 100.86, QED 0.75
Compound (SMILES): CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccccc3OC)n2)C1
InChIKey: SWZNJKPWJTWCFQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.46, ALogP 1.98, HBA 9, HBD 2, PSA 115.49, QED 0.69
Compound (SMILES): CCOC(=O)C1CCCCN1Cc1ccc(F)cc1
InChIKey: YRHOLOANCOIQFP-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 265.33, ALogP 2.74, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC1=C(C(=O)NC(C)c2ccc3c(c2)OCCO3)C2(CCC(C)CC2)OC1=O
InChIKey: LSINAYJHQKACRA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.46, ALogP 3.46, HBA 5, HBD 1, PSA 73.86, QED 0.81
Compound (SMILES): CCCCNC(=O)C1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIKey: UBBRZGGHVUJGLO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 291.31, ALogP 2, HBA 5, HBD 1, PSA 93.83, QED 0.49
Compound (SMILES): Br.Cn1c(=N)n(CC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: NSQIUWNKRMOCHC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.21, ALogP 3.65, HBA 4, HBD 1, PSA 50.78, QED 0.73
Compound (SMILES): CCc1sc(C(=O)N2CCc3ccccc32)cc1C
InChIKey: KPGKYXJUDJZUCU-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 271.38, ALogP 3.82, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: JDCZMOHWNQSEOF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.96, ALogP 6.09, HBA 6, HBD 0, PSA 57.01, QED 0.25
Compound (SMILES): C[N+]1(CC(=O)OCCCc2ccccc2)CCCC1.[I-]
InChIKey: IYIKFDJFPVYVHN-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.37, ALogP 2.4, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): O=C(c1oc2ccccc2c1CSCc1ccccc1)N1CCN(c2ncccn2)CC1
InChIKey: RVEBODQJBSWWDN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.56, ALogP 4.62, HBA 6, HBD 0, PSA 62.47, QED 0.43
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2ccc(N(C)C)cc2)c1
InChIKey: YVUSAXKSOPPPJJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.37, ALogP 3.18, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): Cc1ccc(-c2nc(Cl)nc3ccccc23)cc1
InChIKey: XKBDPCKDSHRUDX-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 254.72, ALogP 4.26, HBA 2, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2cccnc2)cc1
InChIKey: KVCSUMAPDCMDIH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.51, ALogP 3.74, HBA 7, HBD 1, PSA 97.55, QED 0.48
Compound (SMILES): O=S(=O)(c1ccc2nc(N3CCN(c4ccccc4F)CC3)ccc2c1)N1CCCCC1
InChIKey: UUCJLGIGXXPFII-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 454.57, ALogP 3.88, HBA 5, HBD 0, PSA 56.75, QED 0.6
Compound (SMILES): O=S(=O)(NCCSc1ccccn1)c1ccc(Br)cc1
InChIKey: JHUPMHNHEHMCQG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.3, ALogP 2.91, HBA 4, HBD 1, PSA 59.06, QED 0.62
Compound (SMILES): COc1cccc(O)c1CN1CCC(C(=O)Nc2ccc(Oc3cccnc3)cc2)CC1
InChIKey: NXMYXAJGGWJESB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 433.51, ALogP 4.44, HBA 6, HBD 2, PSA 83.92, QED 0.57
Compound (SMILES): O=C(CNC(c1ccccc1)c1ccccc1)Nc1ccccc1Br
InChIKey: PZFHGNAOOMNMQQ-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 395.3, ALogP 4.77, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NCc4ccc(F)cc4)nn23)cc1
InChIKey: QBWBDMKQNCJNSG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.55, ALogP 2.65, HBA 8, HBD 2, PSA 110.51, QED 0.33
Compound (SMILES): Cc1cc(NC(=O)COC(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)no1
InChIKey: MEPLJTLDJMZBMC-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. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 470.94, ALogP 4.31, HBA 8, HBD 1, PSA 99.25, QED 0.3
Compound (SMILES): CCCc1nc2ccc(NC(=O)c3cccs3)cc2c(=O)n1Cc1ccccc1Cl
InChIKey: VPHMMEHKTZNOEP-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 437.95, ALogP 5.36, HBA 5, HBD 1, PSA 63.99, QED 0.44
Compound (SMILES): O=C(NCc1nc(-c2ccccc2)no1)c1ccc(Br)o1
InChIKey: OKLBKAHIDBDNSB-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 348.16, ALogP 3.02, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): Nc1ccc2[nH]c(CCCCc3nc4ccccc4[nH]3)nc2c1
InChIKey: WPMYFTCNGLGMAF-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 305.39, ALogP 3.59, HBA 3, HBD 3, PSA 83.38, QED 0.39
Compound (SMILES): Cc1cc(C(F)(F)F)nc(Nc2nc(C)c3ccccc3n2)n1
InChIKey: IUPWUZSLIMVDAZ-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 319.29, ALogP 3.8, HBA 5, HBD 1, PSA 63.59, QED 0.78
Compound (SMILES): Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCCCN3CCCCC3C)cc1CC2
InChIKey: QAYJVAKNRUACCA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.61, ALogP 3.17, HBA 6, HBD 1, PSA 83.61, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1OC
InChIKey: BYPNEZMKWKOBHU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.43, ALogP 3.3, HBA 6, HBD 1, PSA 74.49, QED 0.58
Compound (SMILES): COCCn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)NCCc1ccc(OC)c(OC)c1
InChIKey: JRUXYYVWDCYSDL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.03, ALogP 4.32, HBA 7, HBD 1, PSA 74.61, QED 0.38
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc1
InChIKey: NHVJZWYJJHZMTG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.38, ALogP 3.89, HBA 4, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): CC#CC[N+](C)(C)CCCCCCCCCC.[Br-]
InChIKey: ICSSZOFFJACYNA-UHFFFAOYSA-M
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 238.44, ALogP 4.23, HBA 0, HBD 0, PSA 0, QED 0.3
Compound (SMILES): COc1ccc(OC)c(-n2c(N)c(C(=O)NCC3CCCO3)c3nc4ccccc4nc32)c1
InChIKey: WMOPYCFZTMOOOS-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 447.5, ALogP 3.08, HBA 8, HBD 2, PSA 113.52, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc3sc4ccccc4[n+]3cc2-c2cccc([N+](=O)[O-])c2)c1.[Br-]
InChIKey: QUSDFVHSTXNZCQ-UHFFFAOYSA-M
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 428.45, ALogP 5.79, HBA 5, HBD 0, PSA 90.38, QED 0.21
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1
InChIKey: FQEBANUXHHOZFC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 405.45, ALogP 3.5, HBA 5, HBD 1, PSA 75.02, QED 0.7
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(SCC(=O)Nc4ccc5c(c4)OCCO5)nc3)nc2c1
InChIKey: JYTPMHNWWVFWMN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 432.51, ALogP 4.44, HBA 6, HBD 2, PSA 89.13, QED 0.45
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc(C)cc1
InChIKey: HECZENHBEYSFAT-KRWDZBQOSA-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 326.4, ALogP 2.58, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CN(c1ccc(O)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: QBXIHFBYKBIEOK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.38, ALogP 3.37, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CNS(=O)(=O)c2cccs2)c1
InChIKey: YWLIBMMKMDWOEI-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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.48, ALogP 2.46, HBA 6, HBD 2, PSA 93.73, QED 0.69
Compound (SMILES): O=C(c1cc(COc2c(F)cccc2F)on1)N1CCC(c2ccccc2Cl)C1
InChIKey: UQKGVQVIZUAPLE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 418.83, ALogP 4.81, HBA 4, HBD 0, PSA 55.57, QED 0.6
Compound (SMILES): O=C(O)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1
InChIKey: QBTFAJGZQGYZTH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 263.2, ALogP 2.47, HBA 5, HBD 1, PSA 102.81, QED 0.66
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCCC2)cc(OC)c1OC
InChIKey: TYFKYDTUEMTUNY-VOTSOKGWSA-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 291.35, ALogP 2.35, HBA 4, HBD 0, PSA 48, QED 0.78
Compound (SMILES): CC(C)c1cc(CN2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)[nH]n1
InChIKey: FGYDGOMKDRYLMH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.47, ALogP 2.88, HBA 4, HBD 2, PSA 55.39, QED 0.78
Compound (SMILES): O=C(OCn1nnc2ccccc2c1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: ACZBVDMOMJYJPH-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 430.44, ALogP 0.63, HBA 9, HBD 0, PSA 120.69, QED 0.54
Compound (SMILES): CN1CCN(CCOCCOc2ccc(Br)cc2Cl)CC1.O=C(O)C(=O)O
InChIKey: CERWPRCAJZHVSW-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 377.71, ALogP 2.75, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): Cc1cc(C)c(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)c2)c(C)c1
InChIKey: JYDNZIKPNQPVLU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.38, ALogP 4.43, HBA 4, HBD 0, PSA 60.96, QED 0.53
Compound (SMILES): CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: CITWWZRXNHTBHL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.6, ALogP 2.67, HBA 7, HBD 1, PSA 83.36, QED 0.52
Compound (SMILES): O=C(CN1CCOCC1)Nc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2.O=C(O)C(=O)O
InChIKey: SDEZJLBPQPKBAR-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 402.5, ALogP 3.07, HBA 5, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2cccs2)CC1
InChIKey: SGWNRIGPTSZLTA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 345.38, ALogP 2.25, HBA 5, HBD 0, PSA 83.76, QED 0.63
Compound (SMILES): COCC(C)NCc1cc(Br)ccc1OC.O=C(O)C(=O)O
InChIKey: GYTPHXUQLASAIE-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 288.19, ALogP 2.58, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): COc1ccc(-c2cc(-c3nnc(COC(=O)CC4CC5CCC4C5)o3)c3ccccc3n2)cc1OC
InChIKey: KQTYYQBJGBDVQQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 499.57, ALogP 5.84, HBA 8, HBD 0, PSA 96.57, QED 0.28
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: QMGZMFXLHDEIJT-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 369.42, ALogP 2.63, HBA 5, HBD 0, PSA 75.92, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)no1
InChIKey: BNPCMONBRBDBQG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.35, ALogP 1.57, HBA 5, HBD 2, PSA 104.54, QED 0.82
Compound (SMILES): Cc1ccccc1N=C(S)c1nc2ccccc2[nH]1
InChIKey: AUJOAZNORQNXES-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 267.36, ALogP 3.88, HBA 2, HBD 2, PSA 41.04, QED 0.41
Compound (SMILES): CCN(CC)CCCNC(=O)c1cc(-c2ccc(O)cc2)on1
InChIKey: HTBMPLIISPZWDH-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 317.39, ALogP 2.51, HBA 5, HBD 2, PSA 78.6, QED 0.73
Compound (SMILES): COc1cc(C2CC(=O)c3cnc(N4CCN(Cc5ccccc5)CC4)nc3C2)cc(OC)c1OC
InChIKey: PYAOHVCKODNMDI-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 488.59, ALogP 3.74, HBA 8, HBD 0, PSA 77.02, QED 0.5
Compound (SMILES): O=C(CSCc1ccccc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIKey: GQSYSRJPOSZQLT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 420.49, ALogP 4.51, HBA 4, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): COC(=O)CNC(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC(C)C
InChIKey: JRMQHIKWANJRRC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.48, ALogP 1.99, HBA 8, HBD 1, PSA 95.34, QED 0.51
Compound (SMILES): COc1ccc(Cn2c(=O)cc(O)[nH]c2=O)cc1
InChIKey: YYZVWXFBAYXSJH-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 248.24, ALogP 0.3, HBA 5, HBD 2, PSA 84.32, QED 0.82
Compound (SMILES): N#Cc1ccc(COn2nnc3ccccc32)cc1
InChIKey: RXNYOHNWHDOHJC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.26, ALogP 1.93, HBA 5, HBD 0, PSA 63.73, QED 0.71
Compound (SMILES): NNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: KBKSVBWSGSNEDL-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 Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 359.33, ALogP 2.11, HBA 4, HBD 3, PSA 101.29, QED 0.44
Compound (SMILES): O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: OBMXKNLCNMKSEZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.78, ALogP 3.25, HBA 6, HBD 1, PSA 90.29, QED 0.62
Compound (SMILES): CC(C)n1nc(C(=O)Nc2nnc(C3CC3)s2)c2ccccc2c1=O
InChIKey: ZNJZJMYBAWNOTR-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 355.42, ALogP 2.96, HBA 7, HBD 1, PSA 89.77, QED 0.78
Compound (SMILES): CC(C)CC(=O)OC1C(N2CCOCC2)c2c(ccc(/C=C/C(=O)N3CCOCC3)c2O)OC1(C)C
InChIKey: HABFVMRKJUPSNL-SOFGYWHQSA-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 502.61, ALogP 2.77, HBA 8, HBD 1, PSA 97.77, QED 0.47
Compound (SMILES): SC1=NC[C@H](Cc2ccccc2)N1CCCCC1CCCCC1
InChIKey: WIQNZNUAIUYEAD-IBGZPJMESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.54, ALogP 4.95, HBA 2, HBD 1, PSA 15.6, QED 0.55
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)o1)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: DJEDVDIHYVRYFQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.31, ALogP 2.24, HBA 7, HBD 1, PSA 118.54, QED 0.72
Compound (SMILES): COc1cccc(CN2C(=O)C(C)N(C(=O)c3c(F)cccc3F)c3ccccc32)c1
InChIKey: NLHBFPZNWYUTOX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.43, ALogP 4.56, HBA 3, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): CCC(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: OMNGODULQVBQGK-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 343.45, ALogP 3.06, HBA 4, HBD 1, PSA 52.65, QED 0.93
Compound (SMILES): COc1cccc(-c2onc3ccc(C(C)=O)cc23)c1
InChIKey: BBOVQEBXVCWZFV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 267.28, ALogP 3.71, HBA 4, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): CCCn1nnnc1NC(=O)COc1ccc(CC)cc1
InChIKey: GZCSHEBTBDRCRD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.34, ALogP 1.66, HBA 6, HBD 1, PSA 81.93, QED 0.84
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(SCc3ccccc3)nn12
InChIKey: WGSHEMHWSHZPNU-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.4, ALogP 3.79, HBA 6, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)NCCC(=O)N(Cc1ccco1)Cc1cccs1
InChIKey: QVHHYIUROJJKBR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.48, ALogP 3.7, HBA 5, HBD 1, PSA 71.78, QED 0.6
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cc2c(s1)CCC2
InChIKey: BICOMNYLBSABSP-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 477.61, ALogP 2.35, HBA 7, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): CC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1[nH]nc(C)c12
InChIKey: XPDWAHFUKFWMRD-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of Hsp70. (Class of assay: confirmatory) [Related pubchem assays: 583 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.32, ALogP 0.68, HBA 5, HBD 2, PSA 108.03, QED 0.73
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccc(Cl)cc1Cl
InChIKey: ADZFERGUHQCNCH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 283.12, ALogP 3.43, HBA 3, HBD 2, PSA 66.91, QED 0.89
Compound (SMILES): Cc1cccc(NC(=O)NC(=O)c2ccccc2)n1
InChIKey: BCLLGYXPSYLYTG-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 255.28, ALogP 2.35, HBA 3, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)N=C2C)cc1
InChIKey: XQIMETSKYOMRMW-BOPFTXTBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.34, ALogP 3.41, HBA 5, HBD 0, PSA 85.04, QED 0.49
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCc5ccccc5C4)CC3)ccc21
InChIKey: WAWIKCNBCRQVFN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.54, ALogP 2.12, HBA 6, HBD 0, PSA 92.83, QED 0.6
Compound (SMILES): C=CCNC(=S)N1CCN(C2CCCCC2)CC1
InChIKey: JDLJWCPCRGZDPD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.44, ALogP 2, HBA 2, HBD 1, PSA 18.51, QED 0.62
Compound (SMILES): COc1ccc(CNC(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)cc1
InChIKey: CGUQDZOTVIOHSE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 467.59, ALogP 3.64, HBA 5, HBD 2, PSA 97.39, QED 0.53
Compound (SMILES): O=C(COc1ccc(C=NNC(=O)c2ccccc2O)cc1)Nc1ccccc1
InChIKey: CCINUCVYCWIIPV-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.41, ALogP 3.17, HBA 5, HBD 3, PSA 100.02, QED 0.43
Compound (SMILES): COc1ccc(/C=C2\N=C(SC)SC2=O)cc1OC
InChIKey: MZRPHCAYDKHTAN-TWGQIWQCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 295.39, ALogP 3.04, HBA 6, HBD 0, PSA 47.89, QED 0.8
Compound (SMILES): Cc1ccc(-c2n[nH]c3c2C(C)C(C#N)=C(N)O3)cc1
InChIKey: RYWSKZCSEHLKHR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.3, ALogP 2.57, HBA 4, HBD 2, PSA 87.72, QED 0.83
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(N)=C(C#N)C2c1cccs1
InChIKey: NHBBFKXHVAUENX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.49, ALogP 4.83, HBA 5, HBD 1, PSA 70.12, QED 0.79