lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cccc1[N+](=O)[O-]
InChIKey: IUDQATIVRFMJIB-PXLXIMEGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.51, ALogP 3.22, HBA 10, HBD 1, PSA 121.91, QED 0.39
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1ccc(O)cc1
InChIKey: DZVXLHBNNBVIPZ-RIYZIHGNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.24, ALogP 1.48, HBA 3, HBD 3, PSA 77.48, QED 0.55
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)[nH]n1
InChIKey: SRUUKOOSZFFAEC-DJKKODMXSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 342.79, ALogP 3.7, HBA 4, HBD 2, PSA 83.28, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/NC(=O)c3c(C)nc4cc(C)ccn34)o2)cc1
InChIKey: SFJYVDNHKHTGKN-MZJWZYIUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.51, ALogP 2.87, HBA 7, HBD 3, PSA 130.1, QED 0.23
Compound (SMILES): O=C(C/C=N/OCc1ccccc1F)c1cnc(-c2ccc(Cl)cc2)s1
InChIKey: ZDLXZQRPOYJVSL-AUEPDCJTSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.85, ALogP 5.38, HBA 5, HBD 0, PSA 51.55, QED 0.31
Compound (SMILES): C/C(=N/Oc1nc(C)cc(C)n1)c1ccc(Br)cc1
InChIKey: ALEBYKRGJQQMMO-WQRHYEAKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.19, ALogP 3.66, HBA 4, HBD 0, PSA 47.37, QED 0.64
Compound (SMILES): CC(=O)Nc1c(NCC(C)C)c2ccccc2oc1=O
InChIKey: PLSVEWYLUAVOER-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 274.32, ALogP 2.82, HBA 4, HBD 2, PSA 71.34, QED 0.84
Compound (SMILES): CCOC(=O)/C=c1\s/c(=C\c2ccc(C#N)cc2)c(=O)n1CC(=O)NCc1ccco1
InChIKey: UOAWINFZDMNICQ-GSUVBEQCSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.48, ALogP 0.86, HBA 8, HBD 1, PSA 114.33, QED 0.55
Compound (SMILES): Cc1ccc2nc(N/N=C/c3ccccc3F)nc(-c3ccccc3)c2c1
InChIKey: MCRHAWAHRVOUOI-ZVHZXABRSA-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 356.4, ALogP 5.19, HBA 4, HBD 1, PSA 50.17, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2cc(Cl)nc(-c3ccccc3)n2)cc1
InChIKey: LFTDFNLYZLDCJH-YBFXNURJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 353.77, ALogP 4.15, HBA 6, HBD 1, PSA 93.31, QED 0.32
Compound (SMILES): CC(C)c1ccc(/C=C2\CC/C(=C\C=N\N(C)C)C2=O)cc1
InChIKey: KVIWVTPHLAEZCT-CUDQDEBJSA-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 296.41, ALogP 4.03, HBA 3, HBD 0, PSA 32.67, QED 0.48
Compound (SMILES): O=C(N/N=C/c1ccco1)C1(O)c2ccccc2-c2ccccc21
InChIKey: ZUUWUFTYGYTLAT-UDWIEESQSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 318.33, ALogP 2.65, HBA 4, HBD 2, PSA 74.83, QED 0.58
Compound (SMILES): CC(NC(=O)COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2Br)cc1)c1ccccc1
InChIKey: ZIEYIOCBZGEYMT-JFLMPSFJSA-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 523.39, ALogP 3.79, HBA 5, HBD 3, PSA 108.89, QED 0.24
Compound (SMILES): C/C(=N\NC(=O)CSCc1ccc(Cl)cc1)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: NRKRCKMXDFHFSZ-WPWMEQJKSA-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 451.98, ALogP 5.37, HBA 4, HBD 2, PSA 70.56, QED 0.36
Compound (SMILES): COC(=O)N/N=C/c1cn(Cc2c(Cl)cccc2Cl)c2ccccc12
InChIKey: FWFYNFGFSVVQCJ-ZVBGSRNCSA-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 376.24, ALogP 4.69, HBA 4, HBD 1, PSA 55.62, QED 0.53
Compound (SMILES): C/C(=N\Nc1ccccn1)c1ccc(C(C)C)cc1
InChIKey: GDYPXRJCDWSIJK-QGOAFFKASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 253.35, ALogP 4.04, HBA 3, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): Cc1ccc(N2C(SCC(=O)O)=N/C(=N\c3cccc(C)c3)C23CCCC3)cc1.I
InChIKey: MXRQKKVWIWEKFC-KKPJOBIBSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.54, ALogP 5.34, HBA 4, HBD 1, PSA 65.26, QED 0.74
Compound (SMILES): COC(=O)N/N=C1\CCCc2c(C)cc(C)cc21
InChIKey: FTVDISKLEFKHMT-FYWRMAATSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 246.31, ALogP 2.7, HBA 3, HBD 1, PSA 50.69, QED 0.77
Compound (SMILES): COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(OC)cc3OC)C(=O)N2C)cc1
InChIKey: JFLFKCRHKNJPCJ-DQRAZIAOSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 429.5, ALogP 3.3, HBA 7, HBD 1, PSA 89.46, QED 0.73
Compound (SMILES): CN(C)/C=N/c1ncc2c3ccccc3n(Cc3ccccc3)c2c1C#N
InChIKey: PKNSWMQXHXFPHY-MFKUBSTISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.43, ALogP 4.33, HBA 4, HBD 0, PSA 57.21, QED 0.41
Compound (SMILES): CCCCC(=O)N/N=C(C)/C=C/c1ccccc1F
InChIKey: DAOSNPCWFXBBEQ-SXSSDGSKSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.33, ALogP 3.52, HBA 2, HBD 1, PSA 41.46, QED 0.62
Compound (SMILES): CCC12CN3CCN(CC(C3)/C1=N\O)C2
InChIKey: WNKLFGSHMFKUDT-ZRDIBKRKSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 209.29, ALogP 0.47, HBA 4, HBD 1, PSA 39.07, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: BRMYNNUFXFURIT-GZTJUZNOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 282.3, ALogP 2.57, HBA 4, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/C=C\c2ccccc2[N+](=O)[O-])cc1
InChIKey: DHOLMHFYXLBMEV-WZPIMRLYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.42, ALogP 4, HBA 7, HBD 1, PSA 86.21, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)c1
InChIKey: CQAZDAVDFAYGFS-XDHOZWIPSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 366.4, ALogP 4.18, HBA 5, HBD 2, PSA 92.7, QED 0.3
Compound (SMILES): COc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1OC
InChIKey: IYDBMPBYOUDBSS-OVVQPSECSA-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 413.52, ALogP 4.43, HBA 5, HBD 0, PSA 37.3, QED 0.58
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)CSc2ccccn2)cc1O
InChIKey: AVDRYEPOPWFEDG-VCHYOVAHSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  17660 nM (pChEMBL 4.752999782562256)
Descriptors: MW 331.4, ALogP 2.43, HBA 6, HBD 2, PSA 83.81, QED 0.46
Compound (SMILES): O/N=C1\CCc2cc(Cl)ccc21
InChIKey: UQTIJEKCRQCDEK-PKNBQFBNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 181.62, ALogP 2.46, HBA 2, HBD 1, PSA 32.59, QED 0.48
Compound (SMILES): O=C(N/N=C/C1CC=CCC1)c1cc(-c2cccnc2)nc2ccccc12
InChIKey: PPQKNPPKOHKPEI-ZVHZXABRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 356.43, ALogP 4.37, HBA 4, HBD 1, PSA 67.24, QED 0.43
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccccc2)cnn1-c1ccccc1
InChIKey: RVJRVOSWGCDSHL-YBFXNURJSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 305.34, ALogP 2.22, HBA 5, HBD 2, PSA 85.3, QED 0.57
Compound (SMILES): CN(C)/C=N/c1ncc(-c2ncc(C(F)(F)F)cc2Cl)cn1
InChIKey: PHEKNLFVOLMIKW-QPSGOUHRSA-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 329.71, ALogP 3.43, HBA 4, HBD 0, PSA 54.27, QED 0.64
Compound (SMILES): CCNC(=S)N/N=C/c1cccs1
InChIKey: ZAHRLVBYQPAUMY-UXBLZVDNSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 213.33, ALogP 1.57, HBA 3, HBD 2, PSA 36.42, QED 0.45
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/Nc1ccc(Cl)nn1
InChIKey: GBEKFARWZHBQBA-LZYBPNLTSA-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 322.75, ALogP 2.6, HBA 7, HBD 1, PSA 77.86, QED 0.65
Compound (SMILES): CCC(C)/N=C/c1c(NCc2ccco2)nc2c(C)cccn2c1=O
InChIKey: WUPHGRKJEJGDKR-UDWIEESQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.41, ALogP 3.43, HBA 6, HBD 1, PSA 71.9, QED 0.7
Compound (SMILES): CCO/C=N/c1c(C#N)c(CC#N)nn1-c1ccccc1
InChIKey: IKAUHHFTILTBJG-WOJGMQOQSA-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 279.3, ALogP 2.51, HBA 6, HBD 0, PSA 86.99, QED 0.62
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)s1
InChIKey: LQSDXNBXDNMXFJ-ZMOGYAJESA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 448.57, ALogP 4.31, HBA 7, HBD 1, PSA 76.35, QED 0.21
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3cc(Br)ccc3O)CC2)cc1
InChIKey: FALYANJBKWCKGZ-FYJGNVAPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.31, ALogP 3.61, HBA 4, HBD 1, PSA 39.07, QED 0.81
Compound (SMILES): Clc1ccc(N/N=C/c2cccs2)nn1
InChIKey: MKWRCDZPGOWOMA-IZZDOVSWSA-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 238.7, ALogP 2.64, HBA 5, HBD 1, PSA 50.17, QED 0.66
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1ccccc1
InChIKey: GPZLLYBQEWHEKL-WOJGMQOQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 263.3, ALogP 2.93, HBA 2, HBD 2, PSA 57.25, QED 0.55
Compound (SMILES): Br.O=S1(=O)C[C@@H]2N=C(N/N=C/c3ccccc3)S[C@@H]2C1
InChIKey: ZIAOPCBAOBMDEK-ZGWBDKPMSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.39, ALogP 0.88, HBA 6, HBD 1, PSA 70.89, QED 0.65
Compound (SMILES): O=C(CC(=O)N/N=C\c1cccc(Cl)c1Cl)NCc1ccccc1
InChIKey: WZOWPKQYMXVCSW-NHDPSOOVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.23, ALogP 3.15, HBA 3, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): Fc1ccc(/C=N/N2CCCCC2)c(F)c1
InChIKey: ROLMKFSXDVARIR-OQLLNIDSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 224.25, ALogP 2.78, HBA 2, HBD 0, PSA 15.6, QED 0.71
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccc[nH]1
InChIKey: ICVODBYMYNZLJU-OVCLIPMQSA-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 288.26, ALogP 1.45, HBA 5, HBD 2, PSA 109.62, QED 0.48
Compound (SMILES): Cn1ncc(/N=C/c2ccccc2)c1C(=O)Nc1cccc(Cl)c1
InChIKey: WHYRSCJKZWYVCT-RGVLZGJSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 338.8, ALogP 4.08, HBA 4, HBD 1, PSA 59.28, QED 0.73
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C/c1ccc(N2CCOCC2)cc1
InChIKey: JBXYLZQLIQJOLZ-PCLIKHOPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 515.98, ALogP 4.33, HBA 8, HBD 2, PSA 126.17, QED 0.26
Compound (SMILES): C/C(=N\NC(=O)C1CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CCRGAXHJRXIMQZ-VIZOYTHASA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 271.15, ALogP 3.24, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): COc1ccc(/C=C\C(=O)Oc2cccc(/C=N/NC(=O)Cc3ccc(OC)c(OC)c3)c2)cc1
InChIKey: KRIDZBOWGBVGKR-XTDLKOJISA-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 474.51, ALogP 4.02, HBA 7, HBD 1, PSA 95.45, QED 0.16
Compound (SMILES): C/C(=N\Nc1c(F)c(F)c(Br)c(F)c1F)c1ccncc1
InChIKey: XFLWODKPIYJCHF-CGOBSMCZSA-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 362.12, ALogP 4.24, HBA 3, HBD 1, PSA 37.28, QED 0.29
Compound (SMILES): CCOC(=O)/C(C#N)=c1/s/c(=C2\C=Cc3ccccc3N2CC)c(=O)n1CC
InChIKey: GLKMWPKPRRFEJS-LCKBAFIOSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.48, ALogP 1.83, HBA 7, HBD 0, PSA 75.33, QED 0.74
Compound (SMILES): Cc1cccc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CCN(C)C3)c1O
InChIKey: LEMKIPKXZCLFDV-SSDVNMTOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.52, ALogP 4.46, HBA 6, HBD 1, PSA 62.13, QED 0.63
Compound (SMILES): C/N=C1\SC(CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1C
InChIKey: NYXHPFHXLCHMOS-NXVVXOECSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.39, ALogP 1.78, HBA 5, HBD 1, PSA 78.84, QED 0.86
Compound (SMILES): COc1ccc(C(=O)C(/C=N/O)=N/Nc2ccc(F)cc2)cc1
InChIKey: IFBNDHARSZMOMG-MSVCLYSYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.3, ALogP 2.95, HBA 6, HBD 2, PSA 83.28, QED 0.37
Compound (SMILES): COc1ccc(/C=N/S(=O)(=O)c2cccs2)cc1
InChIKey: MSHYNLJKEQHRBU-UKTHLTGXSA-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 281.36, ALogP 2.56, HBA 4, HBD 0, PSA 55.73, QED 0.81
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)Cn2nc([N+](=O)[O-])cc2C)cc1
InChIKey: SZDIDIQDIXQRSG-MHWRWJLKSA-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 331.33, ALogP 1.91, HBA 7, HBD 1, PSA 111.65, QED 0.49
Compound (SMILES): COc1cc(/C=N/n2c(C)nnc2S)ccc1OCc1ccccc1
InChIKey: GXMQVHBXYDODHC-YBFXNURJSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.44, ALogP 3.35, HBA 7, HBD 1, PSA 61.53, QED 0.54
Compound (SMILES): CCc1nnc(S)n1/N=C/c1ccccn1
InChIKey: ZPRIGUHDSBGQJQ-KPKJPENVSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 233.3, ALogP 1.41, HBA 6, HBD 1, PSA 55.96, QED 0.64
Compound (SMILES): C/C(=N\CCN1CCNCC1)C1=C(O)CC(C)(C)CC1=O
InChIKey: KGDZWOXPCZDBEN-LDADJPATSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.41, ALogP 1.55, HBA 5, HBD 2, PSA 64.93, QED 0.77
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(/N=C/c2c(C)nn(-c3ccc(Cl)cc3)c2O)cc1
InChIKey: APCKIOGGMRCAPN-LGJNPRDNSA-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 498.95, ALogP 3.89, HBA 9, HBD 2, PSA 131.59, QED 0.37
Compound (SMILES): COc1cccc(/C=N/n2c(C)c3c(C)nnc(C)c3c2C)c1O
InChIKey: HVIRIODIAIPXFR-DJKKODMXSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.38, ALogP 3.26, HBA 6, HBD 1, PSA 72.53, QED 0.75
Compound (SMILES): C/C(=N/NC(=O)CSc1nc2ccccc2s1)c1ccncc1
InChIKey: FQZAFUVFOTXXNQ-ODLFYWEKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 342.45, ALogP 3.32, HBA 6, HBD 1, PSA 67.24, QED 0.44
Compound (SMILES): O=C1CCCC/C1=C\Nc1ccccc1C(=O)O
InChIKey: WHUMOBXATILIPN-MDZDMXLPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.28, ALogP 2.82, HBA 3, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): CCSc1ncc(/C=N/Nc2ccc([N+](=O)[O-])cc2)n1C
InChIKey: IAQVBWXRZHNXAM-OQLLNIDSSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 305.36, ALogP 2.89, HBA 7, HBD 1, PSA 85.35, QED 0.38
Compound (SMILES): Cc1cccn2c(=O)c(/C=N/CCO)c(Nc3ccc(Cl)cc3)nc12
InChIKey: KFJGJERPOBIMMN-RGVLZGJSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.81, ALogP 2.81, HBA 6, HBD 2, PSA 78.99, QED 0.69
Compound (SMILES): O=C(CC(=O)Nc1ccc(Cl)c(Cl)c1)N/N=C/c1ccc(O)cc1
InChIKey: KUVJQGXJIDUGRO-DJKKODMXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.2, ALogP 3.18, HBA 4, HBD 3, PSA 90.79, QED 0.43
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N\CC1(c2ccccc2)CCCC1.Cl
InChIKey: JSAODTQITXZSDD-HNALGXGESA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.46, ALogP 4.64, HBA 4, HBD 0, PSA 40.05, QED 0.68
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2s1
InChIKey: ZLWLKEHEVKGLKC-DJKKODMXSA-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 401.47, ALogP 3, HBA 7, HBD 2, PSA 100.88, QED 0.34
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c2C)cc1
InChIKey: PGAJZCMWOLHAGZ-SRZZPIQSSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.39, ALogP 4.15, HBA 6, HBD 1, PSA 85.35, QED 0.43
Compound (SMILES): COc1ccc(/N=C2\SC(C(=O)O)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1
InChIKey: BWEUGDHJEHSBDW-DQRAZIAOSA-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 430.48, ALogP 3.32, HBA 7, HBD 1, PSA 97.66, QED 0.72
Compound (SMILES): C/C(=N/O)c1ccc2c(c1)OCCOCCOc1cc(/C(C)=N/O)ccc1OCCOCCO2
InChIKey: VNCAVRVHPCEEBJ-WTHRLWDASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 474.51, ALogP 3.35, HBA 10, HBD 2, PSA 120.56, QED 0.39
Compound (SMILES): C=CCN1/C(=N/c2ccccc2)SC/C1=C\C(=O)OC
InChIKey: APVUFWLYKQVAHF-XMQQHHPKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.37, ALogP 2.97, HBA 4, HBD 0, PSA 41.9, QED 0.49
Compound (SMILES): CCNC(=O)CC1S/C(=N\c2ccc(C)cc2)N(CC)C1=O
InChIKey: BBJCMPPRHXMQMT-VLGSPTGOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 319.43, ALogP 2.47, HBA 4, HBD 1, PSA 61.77, QED 0.91
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1Cl)N1CCN(Cc2ccccc2)CC1
InChIKey: VVCZMRJWKYPZDO-HIXSDJFHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.91, ALogP 3.45, HBA 5, HBD 1, PSA 57.17, QED 0.36
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1)c1ccc(F)cc1
InChIKey: CBEZCYGVFBYVJS-AFUMVMLFSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 385.4, ALogP 3.84, HBA 5, HBD 1, PSA 72.17, QED 0.42
Compound (SMILES): Cc1cc(O)nc(N/N=C/CCc2ccccc2)n1
InChIKey: DUEVNRVNYLKDSP-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.31, ALogP 2.52, HBA 5, HBD 2, PSA 70.4, QED 0.64
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1
InChIKey: XXHKWVKVYRKBJP-LQKURTRISA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 435.48, ALogP 4.77, HBA 4, HBD 1, PSA 71, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2cccc(OC)c2OC)CC1
InChIKey: ABIMFTSVERONFG-RCCKNPSSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.44, ALogP 2.87, HBA 6, HBD 0, PSA 46.53, QED 0.75
Compound (SMILES): O=C(O/N=C/C1=C(Cl)c2ccccc2CC1)c1ccc(F)cc1
InChIKey: IXXTZXFVDRBURD-SRZZPIQSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.76, ALogP 4.56, HBA 3, HBD 0, PSA 38.66, QED 0.47
Compound (SMILES): CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(C)cc2)cc1
InChIKey: IHWZSOPQKAKEDH-CIAFOILYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 370.48, ALogP 2.83, HBA 4, HBD 3, PSA 74.75, QED 0.4
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)C(O)c2ccc(Br)cc2)cc1
InChIKey: VCYRHVNPKLXAON-YBFXNURJSA-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 376.25, ALogP 2.7, HBA 4, HBD 2, PSA 64.93, QED 0.62
Compound (SMILES): C#CCOc1c(Br)cc(/C=N/O)cc1OCC
InChIKey: CKUSWORHPFXRBR-RIYZIHGNSA-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 298.14, ALogP 2.67, HBA 4, HBD 1, PSA 51.05, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)cc1OC
InChIKey: CSCIGJAOBCWOOT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 463.53, ALogP 3.91, HBA 7, HBD 3, PSA 105.76, QED 0.41
Compound (SMILES): C=CCc1ccccc1OCC(=O)N/N=C/c1ccccc1OCC
InChIKey: YBICWEYHFIQRRT-KGENOOAVSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.41, ALogP 3.34, HBA 4, HBD 1, PSA 59.92, QED 0.43
Compound (SMILES): C=CCc1c(C)nc(C)nc1N/N=C/c1ccccc1
InChIKey: ASSASDBLZSHMRR-GZTJUZNOSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.35, ALogP 3.27, HBA 4, HBD 1, PSA 50.17, QED 0.51
Compound (SMILES): CN(C)/C=N/C(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
InChIKey: XOMXENCVTSTXAD-DNTJNYDQSA-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 344.72, ALogP 3.27, HBA 3, HBD 0, PSA 50.49, QED 0.63
Compound (SMILES): COc1ccc(N2CC(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3O)CC2=O)cc1
InChIKey: BAQAZTAUSADEMZ-KEBDBYFISA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 398.38, ALogP 1.81, HBA 7, HBD 2, PSA 134.37, QED 0.43
Compound (SMILES): COc1ccc(C2CC2/C(C)=N/OC(=O)c2cccs2)cc1
InChIKey: RBJRCOJXLAWCHM-WOJGMQOQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.39, ALogP 4.09, HBA 5, HBD 0, PSA 47.89, QED 0.47
Compound (SMILES): CCOc1ccc(NC(=O)C(=O)N/N=C/c2cccnc2)cc1
InChIKey: LWHABUHBRDQMAL-WOJGMQOQSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 312.33, ALogP 1.57, HBA 5, HBD 2, PSA 92.68, QED 0.5
Compound (SMILES): COc1ccc(/N=C2C(=N\c3ccc(OC)cc3)/N(c3ccc(OC)cc3)C(=S)N/2C(=O)c2ccc(OC)cc2)cc1
InChIKey: YOJUENDZNPYIBZ-HQPXJFEFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 580.67, ALogP 6.43, HBA 8, HBD 0, PSA 85.19, QED 0.22