lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: DRFPCYOMPCCESN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.44, ALogP 1.94, HBA 7, HBD 0, PSA 91.37, QED 0.53
Compound (SMILES): Nc1cc(-c2cccc(F)c2)nn1S(=O)(=O)c1cccc2nsnc12
InChIKey: DAUHVYCFHFHNST-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 375.41, ALogP 2.51, HBA 8, HBD 1, PSA 103.76, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(O)cc2O)cc1
InChIKey: ZINJDAOAWWAALP-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 340.34, ALogP 3.46, HBA 6, HBD 3, PSA 104.67, QED 0.61
Compound (SMILES): CC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)CC1
InChIKey: UDSVSEDDCCQIRU-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 22830 nM (pChEMBL 4.639999866485596)
Descriptors: MW 418.52, ALogP 1.32, HBA 7, HBD 0, PSA 101.29, QED 0.74
Compound (SMILES): COc1cccc(CNc2nn[nH]n2)c1OC
InChIKey: NNNZUDYWUSJHAC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 235.25, ALogP 0.83, HBA 6, HBD 2, PSA 84.95, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)O)cc1F
InChIKey: ORPQDVBNPDILBZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 225.22, ALogP 1.94, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@H]1C(=O)OC
InChIKey: IADBSYLLQNLZJS-GJYADEQXSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 471.47, ALogP 1.16, HBA 10, HBD 0, PSA 124.04, QED 0.47
Compound (SMILES): COc1ccc2nc(O)c(CN(CCCN(C)C)C(=O)Nc3ccccc3)cc2c1
InChIKey: LOIMLXAZXSZWCV-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 408.5, ALogP 3.93, HBA 5, HBD 2, PSA 77.93, QED 0.59
Compound (SMILES): CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccncc1
InChIKey: UDMBZCGQSVNJEB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 334.44, ALogP 3.58, HBA 4, HBD 1, PSA 68.29, QED 0.91
Compound (SMILES): CC(=O)c1c(C)oc2ccc(O)c(CN3CCOCC3)c12.Cl
InChIKey: FFRIQBTYSKMTAB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.33, ALogP 2.48, HBA 5, HBD 1, PSA 62.91, QED 0.88
Compound (SMILES): CCc1ccc(OCC(=O)O/N=C(\N)c2ccncc2)c(Br)c1
InChIKey: HTLGCDPBBBTAMF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.23, ALogP 2.65, HBA 5, HBD 1, PSA 86.8, QED 0.36
Compound (SMILES): O=C(NCC(=O)N(c1ccc(F)cc1)C(C(=O)NCC1CCCO1)c1ccccc1)c1ccco1
InChIKey: LFBKBBRLFDWXNQ-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 479.51, ALogP 3.22, HBA 5, HBD 2, PSA 100.88, QED 0.49
Compound (SMILES): CC(=O)c1cccc(N(CC(=O)NCCC2=CCCCC2)S(C)(=O)=O)c1
InChIKey: LVHJJSZOGWMKCD-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 378.49, ALogP 2.66, HBA 4, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(C(=O)C3CCCCC3)C(c3cccs3)C2)cc1
InChIKey: VHRGUYDJLGOKGD-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 431.58, ALogP 4.38, HBA 5, HBD 1, PSA 78.84, QED 0.76
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: YXQAZZBQYRAKRQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.73, ALogP 3.74, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: HPTRQYGGCRNYKM-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 476.58, ALogP 2.74, HBA 8, HBD 1, PSA 110.72, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccccc2)c1
InChIKey: FTYDJCLEAIJFAY-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 378.43, ALogP 3.82, HBA 4, HBD 2, PSA 80.56, QED 0.62
Compound (SMILES): Nc1n[nH]c(N)c1N=Nc1ccc(Cl)cc1Cl
InChIKey: SGQKIQHPQRWOFZ-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 271.11, ALogP 3.3, HBA 5, HBD 3, PSA 105.44, QED 0.73
Compound (SMILES): O=C(c1ccc2oc(CCc3ccccc3)nc2c1)N1CCC(O)CC1
InChIKey: MKPQAPFBEKGRTM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 3.21, HBA 4, HBD 1, PSA 66.57, QED 0.78
Compound (SMILES): c1ccc(-c2nnc3n2N=C(c2ccc4c(c2)OCO4)CS3)nc1
InChIKey: PTOSJHAGJGLBHM-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 337.36, ALogP 2.43, HBA 8, HBD 0, PSA 74.42, QED 0.71
Compound (SMILES): COC(=O)c1ccc(NC(S)=NC2CC3CCC2C3)cc1
InChIKey: RDSKNGRXGFLMMM-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 16386.3 nM (pChEMBL 4.789999961853027)
Descriptors: MW 304.42, ALogP 3.36, HBA 3, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(CC(C)C)nc(O)n2)n1
InChIKey: QXHVBAAMXAXLBM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.54, ALogP 4.35, HBA 5, HBD 2, PSA 95, QED 0.49
Compound (SMILES): Cc1cc(C(=O)OCC(=O)N2C(C)CCCC2C)c(C)o1
InChIKey: PXXMGPRGFYCUSR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 293.36, ALogP 2.84, HBA 4, HBD 0, PSA 59.75, QED 0.8
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)OCC(=O)N2CCOCC2)c1C
InChIKey: DBGHXZHAYFIKKV-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 368.43, ALogP 3.06, HBA 5, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): CC1CCN(C(S)=NC2CC3CCC2C3)CC1
InChIKey: WNRLLIPYOXVGNC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 252.43, ALogP 3.19, HBA 1, HBD 1, PSA 15.6, QED 0.43
Compound (SMILES): CCOC(=O)C1CCN(c2c(NCCCN3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1
InChIKey: CDRCAYDFONAVOW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.6, ALogP 1.68, HBA 8, HBD 1, PSA 82.19, QED 0.32
Compound (SMILES): CCCn1cc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c(C)n1
InChIKey: DOSRDJLTIXOJBL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.59, ALogP 4.04, HBA 7, HBD 1, PSA 77.21, QED 0.5
Compound (SMILES): Cc1c(CN2CCc3c([nH]c4ccccc34)C2CC(C)C)cnn1C
InChIKey: OPRFYATWUYOCJC-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 336.48, ALogP 4.36, HBA 3, HBD 1, PSA 36.85, QED 0.77
Compound (SMILES): CCc1ccc(N2CC(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)CC2=O)cc1
InChIKey: QECMXCRSTCIXAS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.58, ALogP 2.57, HBA 5, HBD 1, PSA 96.02, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2ncn(Cc3ccc(F)cc3)n2)ccc1[N+](=O)[O-]
InChIKey: DSMXLKUNUJBTMG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.33, ALogP 2.93, HBA 6, HBD 1, PSA 102.95, QED 0.56
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2ccc(OCC)cc2)cc1
InChIKey: YIOJAWKCPDDYBO-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 356.42, ALogP 2.64, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): Cc1c(N=C2NC3(CCCCC3)Cc3ccccc32)c(=O)n(C)n1-c1ccccc1
InChIKey: QODBNTZZNYNGQG-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.53, ALogP 4.41, HBA 4, HBD 1, PSA 51.32, QED 0.69
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCOCC1
InChIKey: XPPDRPOSWORPES-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.85, ALogP 1.6, HBA 4, HBD 0, PSA 66.92, QED 0.82
Compound (SMILES): CCN(CC)C(=O)C1=C(C)Nc2nnnn2C1c1cccnc1
InChIKey: RIPLLQDSSRVPSR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 313.37, ALogP 1.23, HBA 7, HBD 1, PSA 88.83, QED 0.91
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1nc(-c2cccs2)cs1
InChIKey: BXUWNKLFWGQUJH-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 312.38, ALogP 3.67, HBA 5, HBD 0, PSA 50.27, QED 0.68
Compound (SMILES): O=C(CSc1nc2cc(Br)c[nH]c-2n1)Nc1ccc2c(c1)OCO2
InChIKey: VPHRHCSDJOQWSD-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 407.25, ALogP 3.13, HBA 6, HBD 2, PSA 89.13, QED 0.65
Compound (SMILES): CC1(C)C2CCC(C2)C1(C)NC(=O)CNCc1cccs1.Cl
InChIKey: FHTYDUZNHWVOQK-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 306.48, ALogP 3.17, HBA 3, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CN(C)C(=S)SCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: UJLZPCLUHVKGSK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.27, ALogP 3.51, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1ccc(CNC(=O)COC(=O)c2cnccn2)cc1
InChIKey: QINGSNUECRRYFD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.3, ALogP 1.26, HBA 5, HBD 1, PSA 81.18, QED 0.84
Compound (SMILES): COC(=O)Cc1c(OC)ccn(CCc2c[nH]c3ccccc23)c1=O
InChIKey: TXTNONPWDCDFGF-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 340.38, ALogP 2.3, HBA 5, HBD 1, PSA 73.32, QED 0.7
Compound (SMILES): O=C(O)c1cc2c(N3CCC(Cc4ccccc4)CC3)ncnc2s1
InChIKey: AHZKGBXPBZDFRK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.45, ALogP 3.85, HBA 5, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): O=C(CC1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1cccnc1
InChIKey: DCKSMQOGTNGEPE-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 408.46, ALogP 4.24, HBA 4, HBD 1, PSA 70.5, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PHZMYJRNOGKSBG-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 484.96, ALogP 4.11, HBA 5, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): COc1ccccc1NCCC(=O)OCC(=O)NC1CCCCCC1
InChIKey: AUKSWIFRQNOIJU-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 348.44, ALogP 2.88, HBA 5, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(Oc2nc(NC(C)(C)C)nc(N(C)C)n2)cc1
InChIKey: CWEQNOCKADKALC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.43, ALogP 3.12, HBA 8, HBD 1, PSA 89.47, QED 0.79
Compound (SMILES): COc1cccc2sc(NNC(=O)c3nc4ccccc4s3)nc12
InChIKey: VTLINUCYRLUWDQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.43, ALogP 3.67, HBA 7, HBD 2, PSA 76.14, QED 0.55
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3s2)sc(C(C)=O)c1C
InChIKey: NCEKMDWMBIOLRU-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 434.56, ALogP 4.78, HBA 8, HBD 1, PSA 85.36, QED 0.33
Compound (SMILES): O=C(NC(=S)NCCc1ccccn1)c1ccccc1
InChIKey: OGVUIDNTSOFGOQ-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 285.37, ALogP 1.93, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)C1COc2ccccc2O1
InChIKey: MGLMZUABKNCQIP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.75, ALogP 3.43, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1ccc(CN2CCCC(C(=O)N3CCc4ccccc4C3)C2)cc1OC
InChIKey: PZCXLRXZYLOQLL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.51, ALogP 3.5, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)c1
InChIKey: QDTSNRIDAIVPNF-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  3610 nM (pChEMBL 5.441999912261963)
Descriptors: MW 384.46, ALogP 3.17, HBA 5, HBD 2, PSA 76.66, QED 0.8
Compound (SMILES): Cc1cc2nc(-c3cccnc3SCC(=O)NC(C)C)[nH]c2cc1C
InChIKey: MZIOFEVZVDCKFM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.48, ALogP 3.86, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): Cc1ccnc(Nc2nc3ccccc3s2)n1
InChIKey: YEKJCCQGZBAANY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 242.31, ALogP 3.14, HBA 5, HBD 1, PSA 50.7, QED 0.75
Compound (SMILES): O=C1CCC(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)=NN1
InChIKey: GJAAIDLLXLCMHE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.33, ALogP 2.26, HBA 6, HBD 1, PSA 97.97, QED 0.44
Compound (SMILES): Cc1cccc2nc(-c3cccnc3)c(NCCC(C)C)n12
InChIKey: MRYBZFXCMLXSFY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.4, ALogP 4.16, HBA 4, HBD 1, PSA 42.22, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2cc(-c3nn4c(C)nnc4c4ccccc34)ccc2C)CC1
InChIKey: IATMEYWUXSSXIR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 494.58, ALogP 3.02, HBA 8, HBD 0, PSA 110, QED 0.43
Compound (SMILES): COCCCNC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: SVVYTJKPHNJLFI-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 463.56, ALogP 2.1, HBA 7, HBD 2, PSA 106.2, QED 0.52
Compound (SMILES): CC1CN(CCCCOc2cccc(Oc3ccccc3)c2)CC(C)O1.O=C(O)C(=O)O
InChIKey: RKBABWVMRASOKL-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 355.48, ALogP 4.75, HBA 4, HBD 0, PSA 30.93, QED 0.64
Compound (SMILES): CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSC1=NCCS1
InChIKey: NETSIAIKOPCTAH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.72, ALogP 6.02, HBA 8, HBD 0, PSA 41.9, QED 0.41
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)c3ccccc3C(=O)O)ccc2[N+](=O)[O-])cc1
InChIKey: GMAQCINFRFMUGI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 393.42, ALogP 4.98, HBA 5, HBD 1, PSA 97.51, QED 0.36
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1[nH]nc(C)c12
InChIKey: PUTMGVAMALUJMA-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 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 317.35, ALogP 1.29, HBA 6, HBD 2, PSA 117.26, QED 0.81
Compound (SMILES): Cc1ccsc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIKey: DDIYWTGSGOCQNP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 333.37, ALogP 2.26, HBA 6, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): O=C(O)/C=C/c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12
InChIKey: CBPTZQXBTXUKSD-AATRIKPKSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.73, ALogP 4.8, HBA 3, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): Cc1n[nH]c(C)c1N=Nc1ccc(Br)cc1
InChIKey: YNOOKMFOMDSECL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.14, ALogP 4.2, HBA 3, HBD 1, PSA 53.4, QED 0.82
Compound (SMILES): FC(F)(F)c1cccnc1Oc1ccc(C2=NCCS2)cc1
InChIKey: RBXFQDXHFYENKQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.33, ALogP 4.39, HBA 4, HBD 0, PSA 34.48, QED 0.84
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cncc(Br)c4)cc3)sc2c1
InChIKey: PFWMKUCOKZAXMK-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 482.36, ALogP 5.22, HBA 6, HBD 1, PSA 81.18, QED 0.39
Compound (SMILES): O=c1c(Cc2ccccc2)c(O)cc(-c2cccs2)n1-c1ccccc1
InChIKey: BDKBIMABHDDMHK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.45, ALogP 4.86, HBA 4, HBD 1, PSA 42.23, QED 0.57
Compound (SMILES): COc1ccc(C2C(C(=O)N3CCCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1
InChIKey: OJQJAEIHZJMWCM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.5, ALogP 3.25, HBA 5, HBD 0, PSA 68.31, QED 0.74
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: JSGTVAXWIFNUSQ-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 491.62, ALogP 3.03, HBA 9, HBD 2, PSA 113.52, QED 0.46
Compound (SMILES): CC(C)n1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KHCXQRNCKPSYBM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.47, ALogP 1.75, HBA 8, HBD 1, PSA 90.92, QED 0.67
Compound (SMILES): COCCNC(=O)C1=C(Nc2ccc(C)cc2C)SC(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)C1=N
InChIKey: MNCXKQLDVKUYHH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 599.78, ALogP 3.95, HBA 8, HBD 4, PSA 140.69, QED 0.3
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(Cc3cccc(Br)c3)n2)cc1
InChIKey: VONMTRXGLYUYIA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.24, ALogP 4.03, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CC1=C(C(=O)OC2CCCCC2)C(c2ccco2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: AJEYUMXEWYEAHF-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 383.49, ALogP 5.6, HBA 5, HBD 1, PSA 72.03, QED 0.69
Compound (SMILES): C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2sc(C)c(C)c2c1=O
InChIKey: ZEIAJGNYLLZFKO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.61, ALogP 4.3, HBA 8, HBD 0, PSA 66.12, QED 0.21
Compound (SMILES): Cc1ccc(CNC(=O)[C@@H]2CCC(=O)N2Cc2ccco2)cc1
InChIKey: AHERISDBQOPPND-INIZCTEOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 312.37, ALogP 2.4, HBA 3, HBD 1, PSA 62.55, QED 0.92
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2ccccc2n1
InChIKey: HOMHEHAVETUBOM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.28, ALogP 4.39, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1O
InChIKey: FCGBAXPVRIYYBW-YVLHZVERSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 398.44, ALogP 3.38, HBA 6, HBD 2, PSA 95.94, QED 0.75
Compound (SMILES): COc1ccc2c(CC(=O)Nc3nc(C)cs3)coc2c1
InChIKey: AYWPATPSHWFTMP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 302.36, ALogP 3.39, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)c(OC)c1
InChIKey: RHUNQHRMDNMQRX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.48, ALogP 3.1, HBA 6, HBD 1, PSA 89.87, QED 0.46
Compound (SMILES): O=C1C(Cc2ccccc2)NC(=S)N1Cc1ccccc1
InChIKey: KCPWXWBVHYMNNX-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 296.39, ALogP 2.51, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)C2CCN(C(=O)NCc3ccccc3)CC2)cc1
InChIKey: UEVPTZMTKXDUDU-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 367.45, ALogP 3.26, HBA 3, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): Nc1c(-c2cccc(Cl)c2)cnc2c(-c3ccccc3)cnn12
InChIKey: LSGYGGYECBGDQD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 320.78, ALogP 4.3, HBA 4, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): COc1cc(CN2CCCCCC2)cc(OC)c1O
InChIKey: GAYIDXLGESKJJC-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 265.35, ALogP 2.79, HBA 4, HBD 1, PSA 41.93, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2ccc(Br)o2)cc1
InChIKey: JSUOJIPWZLUOLM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 344.19, ALogP 2.47, HBA 4, HBD 1, PSA 76.38, QED 0.93
Compound (SMILES): Nc1c(-c2cccs2)cnc2c(-c3ccc(F)cc3)cnn12
InChIKey: ZPBHTNCLIWHQBB-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 310.36, ALogP 3.85, HBA 5, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1
InChIKey: MVTYUNDIMXRHOJ-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 393.42, ALogP 2.17, HBA 6, HBD 1, PSA 118.85, QED 0.57
Compound (SMILES): COc1ccc2nc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)sc2c1
InChIKey: LVQZMOPXDRDJEE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.45, ALogP 2.5, HBA 6, HBD 2, PSA 100.63, QED 0.78
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c(O)cc2=O)cc1
InChIKey: ARIUKBLPJBWGIQ-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 261.24, ALogP 0.05, HBA 6, HBD 2, PSA 107.44, QED 0.81
Compound (SMILES): Cc1nc2oc3c(NCC4CCCO4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: MLLIYHMCHJFJJJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.44, ALogP 3.52, HBA 7, HBD 1, PSA 82.3, QED 0.76
Compound (SMILES): CCCCn1c2c(c(=O)n(C)c1=O)C(CC(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)N2
InChIKey: FCFVDWXYOURYRI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 496.44, ALogP 1.97, HBA 8, HBD 2, PSA 128.5, QED 0.54
Compound (SMILES): COC(=O)COn1c(SCC(=O)OC)nc2ccccc2c1=O
InChIKey: AFILFYYGFRBRIA-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 338.34, ALogP 0.26, HBA 9, HBD 0, PSA 96.72, QED 0.42
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)c3c[nH]c4ccccc34)n2)cc1OC
InChIKey: QIGZWDWRTUMZJO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.38, ALogP 2.72, HBA 7, HBD 1, PSA 94.92, QED 0.53