lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN=C2N(CCNC(=O)CCC3CCCCC3)[C@H](Cc3ccc(O)cc3)CN21
InChIKey: OHPJTRKRSJDCDL-WIYYLYMNSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.58, ALogP 3.16, HBA 5, HBD 2, PSA 68.17, QED 0.69
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nnc(-c3ccccc3)c3ccccc23)cc1OC
InChIKey: COXDTOGQYUPBBU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 459.57, ALogP 4.77, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): CCc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccco4)C3C2=O)cc1
InChIKey: MBEIPAAIJONRMZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 388.42, ALogP 3.89, HBA 5, HBD 0, PSA 62.99, QED 0.63
Compound (SMILES): Cc1ccccc1-c1nnc(SCC(=O)NC2CCCCC2)o1
InChIKey: FFIUWCSPDKEXRB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.44, ALogP 3.59, HBA 5, HBD 1, PSA 68.02, QED 0.85
Compound (SMILES): Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIKey: JRXJUGVWRMPYJK-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 388.45, ALogP 1.81, HBA 5, HBD 2, PSA 101.57, QED 0.79
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIKey: KBOVACOHXFRPHM-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 344.22, ALogP 3.36, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCOc1ccc2nc(SCC(=O)NC3CCCc4ccccc43)sc2c1
InChIKey: FBUXIRCCCZGWIG-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 398.55, ALogP 4.98, HBA 5, HBD 1, PSA 51.22, QED 0.6
Compound (SMILES): O=C(NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1
InChIKey: BFEBXEJZLSQBLS-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 423.25, ALogP 2.31, HBA 5, HBD 3, PSA 113.37, QED 0.4
Compound (SMILES): Cc1ccc(N2C(=O)NC(NC(=O)c3ccc(Cl)cc3)(C(F)(F)F)C2=O)cc1
InChIKey: ZGYYCEUGFVJPKA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.77, ALogP 3.39, HBA 3, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): COc1ccc(NC(=S)N2CCCN(Cc3cccc(Cl)c3)C2)cc1
InChIKey: YSIBDEVVZTYCIB-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 375.93, ALogP 4.21, HBA 3, HBD 1, PSA 27.74, QED 0.81
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(Cc1ccco1)C(S)=NCCCN1CCOCC1)OCCO3
InChIKey: UFZQWVGHVNZOAK-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 498.61, ALogP 3.31, HBA 8, HBD 2, PSA 92.79, QED 0.21
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)ccc1C
InChIKey: RFGCLRZJOGEICA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.4, ALogP 4.13, HBA 4, HBD 1, PSA 83.55, QED 0.69
Compound (SMILES): Cc1ccc2nc(C)c(CN3CCN(c4ccc([N+](=O)[O-])cc4Cl)CC3)n2c1
InChIKey: QFLUQYAIJIBTFH-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 399.88, ALogP 3.83, HBA 6, HBD 0, PSA 66.92, QED 0.49
Compound (SMILES): COc1cccc(N2CCN(C3CCCC(C)C3)CC2)c1
InChIKey: HXEKKNXIQWDGBK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.44, ALogP 3.4, HBA 3, HBD 0, PSA 15.71, QED 0.85
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2O)C1=O
InChIKey: NNPVNSCMBITYJA-UXBLZVDNSA-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 352.32, ALogP 1.9, HBA 8, HBD 1, PSA 127.05, QED 0.37
Compound (SMILES): O=C(C[S+]([O-])CC(=O)N(CC(=O)NC1CCCC1)C1CCCCC1)Nc1ccc(F)cc1
InChIKey: RECBXVVQGFCOFQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.59, ALogP 2.73, HBA 4, HBD 2, PSA 101.57, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)COC(=O)COc2ccc(Cl)cc2C)c([N+](=O)[O-])cc1C
InChIKey: CMZZPMBWBZWYHX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.82, ALogP 3.73, HBA 6, HBD 1, PSA 107.77, QED 0.43
Compound (SMILES): O=C1C(Cc2ccc3[nH]ccc3c2)NC(=S)N1c1ccccc1
InChIKey: XZVTXJSFTDBKFL-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 321.4, ALogP 3, HBA 2, HBD 2, PSA 48.13, QED 0.73
Compound (SMILES): O=C1/C(=C/c2ccccn2)SC(=S)N1c1cccc(O)c1
InChIKey: FIMNIBCMTUTOPB-JYRVWZFOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.39, ALogP 3.19, HBA 5, HBD 1, PSA 53.43, QED 0.68
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2nsnc12
InChIKey: MWTKVTBMDVSPBB-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 271.37, ALogP 1.77, HBA 5, HBD 1, PSA 71.95, QED 0.9
Compound (SMILES): NC(=O)c1cccn1Cc1cccc(Cl)c1
InChIKey: BJLNGUITELOITD-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 234.69, ALogP 2.29, HBA 2, HBD 1, PSA 48.02, QED 0.87
Compound (SMILES): CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CC(=O)Nc3ccccc32)c1
InChIKey: CLUXJUOMRLSLJV-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 447.52, ALogP 3.43, HBA 4, HBD 1, PSA 86.79, QED 0.67
Compound (SMILES): Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)O)cc1
InChIKey: JXIVBMMCMUATPU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 372.43, ALogP 3.5, HBA 6, HBD 2, PSA 80.04, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)CCN2CCN(CCO)CC2)ccc1Br.Cl
InChIKey: ISAJSCOTPBVVNZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.29, ALogP 1.7, HBA 4, HBD 2, PSA 55.81, QED 0.8
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O
InChIKey: ZISFYXXFTRMNSS-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 377.4, ALogP 1.96, HBA 4, HBD 0, PSA 78, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCCc2ccccc2)cc1
InChIKey: DLRJXOYSYPKXTE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.33, ALogP 3.04, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(C(=O)c3cc(C)ccc3O)cn(CCc3ccc(OC)cc3)c2=O)cc1
InChIKey: IVWLVQQNBWATHO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 540.62, ALogP 4.33, HBA 7, HBD 2, PSA 106.86, QED 0.27
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)NC3CCCc4ccccc43)nc2c1
InChIKey: SAUIABGZQZLXPP-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 351.48, ALogP 4.16, HBA 3, HBD 2, PSA 57.78, QED 0.69
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccco2)o1
InChIKey: UTHJJBDKOWOGOA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.43, ALogP 2.72, HBA 8, HBD 2, PSA 119.49, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)Cn2cnc3c(nnn3-c3cccc(F)c3)c2=O)no1
InChIKey: OZSYPYINMIFXSQ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 369.32, ALogP 1.05, HBA 9, HBD 1, PSA 120.73, QED 0.57
Compound (SMILES): NC(=O)c1cc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1.[Br-]
InChIKey: RBYYFXCIHCLYRT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.39, ALogP 2.21, HBA 3, HBD 2, PSA 93.14, QED 0.52
Compound (SMILES): Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4
InChIKey: YVOWKUKCANOWJK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.34, ALogP 4.34, HBA 3, HBD 0, PSA 43.35, QED 0.58
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3cccnc3n2Cc2ccccc2)s1
InChIKey: TVZRJQBQOACIQC-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 410.53, ALogP 3.62, HBA 8, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(-n2cnnc2)cc1
InChIKey: ZFAISUIJCLGKNJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 383.84, ALogP 3.01, HBA 6, HBD 1, PSA 72.28, QED 0.75
Compound (SMILES): Cc1cc2cc(C=C(C#N)C#N)c(O)nc2cc1C
InChIKey: TWKVLWXMOQNJMC-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 249.27, ALogP 2.99, HBA 4, HBD 1, PSA 80.7, QED 0.79
Compound (SMILES): Cc1occc1C(=O)N=Nc1c(O)n(C)c2ccccc12
InChIKey: FIYQCOXDCCHYJO-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 283.29, ALogP 3.71, HBA 5, HBD 1, PSA 80.09, QED 0.73
Compound (SMILES): C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1
InChIKey: BCWJCPLVZJXHAC-HKNIMCSYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 424.5, ALogP 2.51, HBA 5, HBD 2, PSA 114.09, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)cc1
InChIKey: LYNKGUWFJBNXGW-NTEUORMPSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 81390 nM (pChEMBL 4.090000152587891)
Descriptors: MW 478.96, ALogP 4.49, HBA 5, HBD 2, PSA 107.08, QED 0.4
Compound (SMILES): Oc1ccc2c(ccc3[nH]cnc32)c1
InChIKey: JXLYPMVAAWZRRJ-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 184.2, ALogP 2.42, HBA 2, HBD 2, PSA 48.91, QED 0.56
Compound (SMILES): CC1(C)CC(CC(=O)O)(c2ccccc2)CCO1
InChIKey: VOWBSUAXGNNDGB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 248.32, ALogP 2.99, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Cc1nc(Cl)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: JUNYYPFCTFDDHR-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 302.79, ALogP 4.51, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CC1CCCCC1NC(=O)c1ccc(S(=O)(=O)NNC(=O)c2ccncc2)cc1
InChIKey: MUDPVQXQYDFFAQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.5, ALogP 2.01, HBA 5, HBD 3, PSA 117.26, QED 0.62
Compound (SMILES): CCOC(=O)C1CCCCN1Cc1cccc(OCc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: OTINGPBGQNDJAO-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 353.46, ALogP 4.18, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: DJBASJSZPLFFCX-HJIKLVIJSA-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 481.44, ALogP -1.61, HBA 8, HBD 6, PSA 228.65, QED 0.22
Compound (SMILES): Cc1ccc2cc3cc(C(=O)N4CCC5(CC4)OCCO5)oc3nc2c1
InChIKey: HAQSRDMWNZNNSO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.39, ALogP 3.27, HBA 5, HBD 0, PSA 64.8, QED 0.67
Compound (SMILES): COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCCCC4)c23)cc1
InChIKey: IIMARUZOQMCQCP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.43, ALogP 4.36, HBA 5, HBD 1, PSA 62.91, QED 0.68
Compound (SMILES): N=c1oc2ccc(Cl)cc2cc1C(=O)Nc1ccc(F)cc1
InChIKey: QFOKLDUQQCNZDL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 316.72, ALogP 3.96, HBA 3, HBD 2, PSA 66.09, QED 0.75
Compound (SMILES): Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccc(F)cc4)C3)sc2n1
InChIKey: ZMXQHKDCGALENY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.47, ALogP 2.13, HBA 7, HBD 1, PSA 79.6, QED 0.72
Compound (SMILES): O=C(NNC(=O)C(c1ccccc1)c1ccccc1)c1ccccn1
InChIKey: NZRSATICINEBKM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.38, ALogP 2.67, HBA 3, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): C=CCC(NCc1ccccc1)c1ccc(OC)cc1.O=C(O)C(=O)O
InChIKey: WYDUWCPZMOQSPU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 267.37, ALogP 4.1, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSCCC(=O)O)cc1
InChIKey: ZNAKYJRRHDQHKE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.36, ALogP 2.01, HBA 5, HBD 2, PSA 92.7, QED 0.56
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCc3ccco3)c21
InChIKey: GRGBYFPOPYQEJG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 469.36, ALogP 2.82, HBA 5, HBD 1, PSA 96.69, QED 0.67
Compound (SMILES): COC(=O)C(C(=O)OC)=C(/C=C/C=C/N(C)C)N(C)C
InChIKey: ITRXSEXAWFJLNA-FIFLTTCUSA-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 282.34, ALogP 0.78, HBA 6, HBD 0, PSA 59.08, QED 0.24
Compound (SMILES): CCc1ccc(OCCSc2nc3ccccc3n2CCC(=O)O)cc1
InChIKey: JLPVHPXULHPJTN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 370.47, ALogP 4.24, HBA 5, HBD 1, PSA 64.35, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCN(C3CCCCC3)CC1)O2
InChIKey: ZWEPWZIIBLYBDB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.58, ALogP 2.54, HBA 5, HBD 2, PSA 73.91, QED 0.65
Compound (SMILES): COc1ccc(OC)c2sc(N3CCCCC3)nc12
InChIKey: IXEVSIFLVVRMPM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.38, ALogP 3.3, HBA 5, HBD 0, PSA 34.59, QED 0.86
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1)C1CCCCC1
InChIKey: FNPQQHBXFWOKBG-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 = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.39, ALogP 2.58, HBA 2, HBD 3, PSA 53.16, QED 0.57
Compound (SMILES): COc1ccc(N2CCN(c3cc(C)c4ccc(O)cc4n3)CC2)cc1
InChIKey: KKKQJQHYCBKAGK-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 349.43, ALogP 3.58, HBA 5, HBD 1, PSA 48.83, QED 0.78
Compound (SMILES): COc1cc2nc(S)nc(NCc3ccc(Cl)cc3)c2cc1OC
InChIKey: YDSSPSDIPKDGQN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 361.85, ALogP 4.2, HBA 6, HBD 2, PSA 56.27, QED 0.53
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CCCC3)C2)cc1
InChIKey: XJLFPKSRXPRYMQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 443.59, ALogP 1.4, HBA 5, HBD 1, PSA 103.86, QED 0.72
Compound (SMILES): CCCC(=O)C1=C(N)CC(CC(C)SCC)CC1=O
InChIKey: QCSZCAOSZZRHPC-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 283.44, ALogP 3.08, HBA 4, HBD 1, PSA 60.16, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)C(c2ccccc2)N2CCN(c3ccccn3)CC2)c1
InChIKey: WFEOFCGAGGZJAP-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 402.5, ALogP 3.59, HBA 5, HBD 1, PSA 57.7, QED 0.68
Compound (SMILES): CC(C)CNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIKey: NGMDGQSGCZAQOL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 729, 736, 843 ]
Measurement: EC50 = 2609 nM (pChEMBL 5.579999923706055)
Descriptors: MW 417.47, ALogP 3.33, HBA 7, HBD 2, PSA 104.29, QED 0.52
Compound (SMILES): OCCN(Cc1ccccc1)CC1CC2C=CC1C2
InChIKey: UAWASGQNJPTGKV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.38, ALogP 2.69, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Nc1nc(NCC2CCCO2)nc(NCC2CCCO2)c1[N+](=O)[O-]
InChIKey: AIMMNOJYPGPOOG-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 338.37, ALogP 1.15, HBA 9, HBD 3, PSA 137.46, QED 0.49
Compound (SMILES): O=C(NC(=S)NC1CCSC1=O)c1ccccc1F
InChIKey: HBHBGIUCCMJFSF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.36, ALogP 1.46, HBA 4, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): Cc1cccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1C
InChIKey: QXUIRXVRLULLCN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.58, ALogP 3.68, HBA 4, HBD 0, PSA 56.75, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)N1C2CCCC1CC(NC(=O)C1CC1)C2
InChIKey: VBBKLNNSYRUJNY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.45, ALogP 3.44, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): COc1ccc(CS(=O)(=O)/C(Cl)=C(/Cl)C(=O)Nc2ccc(OC)nc2)cc1
InChIKey: ZXUIHBQNPSDKNZ-FOCLMDBBSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 431.3, ALogP 3.3, HBA 6, HBD 1, PSA 94.59, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: UPBLVUJDXARXED-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 390.4, ALogP 3.9, HBA 4, HBD 3, PSA 104.73, QED 0.59
Compound (SMILES): COc1ccccc1CNC(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1
InChIKey: FLYPGOLRUGXKMK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.53, ALogP 2.26, HBA 9, HBD 1, PSA 98.48, QED 0.61
Compound (SMILES): CC(=O)/C=C1\SC(CC(=O)O)C(=O)N1c1ccccc1
InChIKey: YZLIFDANYWPYPC-GHXNOFRVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.33, ALogP 2.04, HBA 4, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3nncc-3c(O)n2-c2ccccc2OC)cc1
InChIKey: SMEVTEFYLOIHGB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.51, ALogP 3.61, HBA 9, HBD 2, PSA 111.39, QED 0.31
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nnnn2C2CCCCC2)cc1
InChIKey: WGOCKMBIYCJUQX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.45, ALogP 2.7, HBA 8, HBD 1, PSA 99, QED 0.61
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1cccc2c1C(=O)N(C1CCN(C(=O)OCC)CC1)C2
InChIKey: SJILNKMYYGQEEV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 479.53, ALogP 3.69, HBA 6, HBD 1, PSA 105.25, QED 0.63
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cc3ccc(C)cc3)CC2)cc1
InChIKey: WJGJPSJELTYOLI-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 5482 nM (pChEMBL 5.260000228881836)
Descriptors: MW 324.42, ALogP 2.89, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)C(C)OC(=O)C2=COCCO2)cc1C
InChIKey: LGXMPCBNFJEPSO-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 = 158489.3 nM (pChEMBL 3.799999952316284)
Descriptors: MW 290.32, ALogP 2.31, HBA 5, HBD 0, PSA 61.83, QED 0.63
Compound (SMILES): Clc1nc2c(ccc3ccccc32)[nH]1
InChIKey: YWUWVRWNTVWDHO-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 202.64, ALogP 3.37, HBA 1, HBD 1, PSA 28.68, QED 0.6
Compound (SMILES): COc1cc(C=O)ccc1OCc1ccncc1
InChIKey: JSFYMQUBZVFHHJ-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 243.26, ALogP 2.48, HBA 4, HBD 0, PSA 48.42, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1C(=O)NC(CC(C)C)C1=O
InChIKey: ZCDFHMYPAOEAGR-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 363.41, ALogP 1.96, HBA 5, HBD 2, PSA 108.57, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1Sc1ccccn1
InChIKey: GSLQKMWETAUABR-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 316.39, ALogP 2.55, HBA 6, HBD 1, PSA 71.3, QED 0.69
Compound (SMILES): COc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2OC)cc([N+](=O)[O-])c1
InChIKey: GRGSGYNKTNBFLR-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 421.41, ALogP 4.12, HBA 6, HBD 2, PSA 119.8, QED 0.44
Compound (SMILES): Cl.OC(COc1c(F)cc(Br)cc1F)CN1CCOCC1
InChIKey: BWTKMEGHIMNIAO-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 352.18, ALogP 1.8, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3csc4ccccc34)CC2C)c1
InChIKey: LTOCUYQUDGQFIA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.49, ALogP 4.56, HBA 3, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): CC(C)n1c(Oc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: HPMVDMXQSXHFCR-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 332.34, ALogP 1.95, HBA 7, HBD 0, PSA 71.05, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)cc1
InChIKey: LZWNHSISNSUVEN-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 420.39, ALogP 4.79, HBA 6, HBD 2, PSA 81.32, QED 0.62
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nncn1-c1ccccn1
InChIKey: XTPWKGMWMHNAEA-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 370.39, ALogP 2.61, HBA 8, HBD 1, PSA 115.84, QED 0.4
Compound (SMILES): O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)N1c2ccccc2Sc2ccccc21.[Cl-]
InChIKey: XJKPHNKCPBLLBV-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.55, ALogP 5.22, HBA 3, HBD 0, PSA 29.12, QED 0.42
Compound (SMILES): COc1ccccc1-c1ccc(SCc2ccc([N+](=O)[O-])cc2)nn1
InChIKey: XZCDOTCRXRWIRZ-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 353.4, ALogP 4.35, HBA 6, HBD 0, PSA 78.15, QED 0.37
Compound (SMILES): Cc1cccc(NC(=S)N2CCCCCC2)c1
InChIKey: KCRXPALLWDDZMP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 248.39, ALogP 3.57, HBA 1, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): Cc1ccccc1Cn1c(C(=O)OC(C)C)cc2c1ccn2C
InChIKey: DVTKZZXPXFTCQW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.4, ALogP 3.9, HBA 4, HBD 0, PSA 36.16, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccn2)[nH]n1
InChIKey: MXOQHTMAVINRAR-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 412.5, ALogP 2.66, HBA 8, HBD 2, PSA 105.56, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)o2)cc1
InChIKey: YZMHCMFLUHZCAB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.39, ALogP 2.99, HBA 7, HBD 1, PSA 112.43, QED 0.49