lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)O.COc1cc(/C=N/NC(=O)c2ccc(O)cc2)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIKey: ASWOJJNCTDGAKT-RCIYGFKVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 408.37, ALogP 3.26, HBA 8, HBD 2, PSA 136.18, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccc[nH]1)CO2
InChIKey: CISVJPXUQJEUAP-JMIUGGIZSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 327.38, ALogP 2.6, HBA 4, HBD 2, PSA 75.71, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc(N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1
InChIKey: AKZKTVITRNFOHY-GIJQJNRQSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 408.21, ALogP 3.69, HBA 7, HBD 2, PSA 114.06, QED 0.33
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)cc1C
InChIKey: OFEXLVCYKNEKNC-YDZHTSKRSA-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 346.43, ALogP 3.87, HBA 4, HBD 1, PSA 59.28, QED 0.58
Compound (SMILES): C/C(CCc1oc2ccccc2c1-c1ccc(C)o1)=N/O
InChIKey: GJFMVXPJVLELAJ-WQRHYEAKSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.33, ALogP 4.78, HBA 4, HBD 1, PSA 58.87, QED 0.43
Compound (SMILES): CCOC(=O)c1c(NC=C2C(=O)CC(C)(C)CC2=O)sc(C)c1C
InChIKey: WNQWXZJXZOJMJX-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 349.45, ALogP 3.8, HBA 6, HBD 1, PSA 72.47, QED 0.51
Compound (SMILES): CCn1c(SCC(=O)N/N=C/c2c[nH]c3ccccc23)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: HHVBIKOCERVAED-JFLMPSFJSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.61, ALogP 4.99, HBA 6, HBD 2, PSA 87.96, QED 0.23
Compound (SMILES): CC1(C)OC(C)(C)C(/C=N/c2ccc(O)cc2)=C1O
InChIKey: MGIXPPINCIBFLE-CXUHLZMHSA-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 = 2811.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 261.32, ALogP 3.49, HBA 4, HBD 2, PSA 62.05, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C=N/N1CCCCC1
InChIKey: NPMNOWPIZKMJTQ-UYLQCNQNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.31, ALogP 3.08, HBA 4, HBD 0, PSA 58.74, QED 0.47
Compound (SMILES): C=CCN1C(=O)/C(=N\Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(=O)NC1=S
InChIKey: JUUUFCZJAUFPRI-STZFKDTASA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 398.45, ALogP 0.68, HBA 8, HBD 2, PSA 100.73, QED 0.44
Compound (SMILES): Cc1ccc(/C=N/Nc2nc(C(C)(C)C)cs2)o1.Cl
InChIKey: IXLBHOZUWAOZOA-FJUODKGNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.37, ALogP 3.79, HBA 5, HBD 1, PSA 50.42, QED 0.68
Compound (SMILES): C/C(=N/NC(=O)c1cccc(C)c1)c1c(O)cc(C)oc1=O
InChIKey: PLNHTCOKIGJEIU-BOPFTXTBSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.31, ALogP 2.12, HBA 5, HBD 2, PSA 91.9, QED 0.67
Compound (SMILES): Nc1nc2ccccc2n1/N=C/c1ccc2c(c1)OCO2
InChIKey: LSUDLYVQHRSJJB-CAOOACKPSA-N
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PubChem BioAssay. Absorbance-based biochemical high throughput dose response assay to identify inhibitors of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: IC50  45600 nM (pChEMBL 4.341000080108643)
Descriptors: MW 280.29, ALogP 2.23, HBA 6, HBD 1, PSA 74.66, QED 0.73
Compound (SMILES): Oc1c(Cl)cccc1/C=N/c1cc(C(F)(F)F)ccc1N1CCCC1
InChIKey: VTMMMXJPBSEINH-FOKLQQMPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.79, ALogP 5.42, HBA 3, HBD 1, PSA 35.83, QED 0.73
Compound (SMILES): CSc1ccc(/C=N/n2c(S)nnc2Cc2ccc(Br)cc2)cc1
InChIKey: URFUQJAEOWIRHF-YBFXNURJSA-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 419.37, ALogP 4.52, HBA 6, HBD 1, PSA 43.07, QED 0.38
Compound (SMILES): CC/C(C)=N/Nc1nc(-c2cc3cccc(OC)c3oc2=O)cs1
InChIKey: KFEBLGYEVFCJCX-VXLYETTFSA-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 343.41, ALogP 4.12, HBA 7, HBD 1, PSA 76.72, QED 0.43
Compound (SMILES): COc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1
InChIKey: OAUDQWDQOBHREU-UDWIEESQSA-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 359.45, ALogP 2.71, HBA 5, HBD 2, PSA 64.11, QED 0.45
Compound (SMILES): O=C1Nc2ccccc2/C1=N\N=C\C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1
InChIKey: ZNYUHXNXWLSFHR-HRDZTEILSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 412.49, ALogP 3.88, HBA 5, HBD 1, PSA 66.29, QED 0.61
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)CCC(=O)NCc2ccccc2)c(O)c1
InChIKey: SCYGJRMMVPVNGP-LFVJCYFKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 396.49, ALogP 2.79, HBA 5, HBD 3, PSA 94.03, QED 0.43
Compound (SMILES): COc1ccc(CNC(=S)N/N=C(/C)c2ccccc2)cc1
InChIKey: AVUYQFVOFWNSSH-UYRXBGFRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.43, ALogP 3.08, HBA 3, HBD 2, PSA 45.65, QED 0.51
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)C/C(C)=N/NC(=O)c3ccccc3N)ccc21
InChIKey: NGIQVMZXIJRIHW-LQKURTRISA-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.51, ALogP 4.53, HBA 5, HBD 3, PSA 101.51, QED 0.24
Compound (SMILES): Cc1ccc(C)c(-n2c(C)cc(/C=N/NC(=O)c3c(C)nc4cc(C)ccn34)c2C)c1
InChIKey: IVTFNRSJASUSLS-VULFUBBASA-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 413.53, ALogP 4.74, HBA 5, HBD 1, PSA 63.69, QED 0.39
Compound (SMILES): Cc1csc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)n1
InChIKey: VZFBGCIVJNIEEI-LFYBBSHMSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 278.29, ALogP 2.51, HBA 7, HBD 2, PSA 100.65, QED 0.51
Compound (SMILES): COc1ccc(OCCNc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1
InChIKey: YXAWWCFMHKYPLL-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 356.33, ALogP 3.2, HBA 7, HBD 1, PSA 103.84, QED 0.3
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cccs2)c1
InChIKey: SEPQKFALACHOMG-NTEUORMPSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 260.32, ALogP 2.52, HBA 4, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): O=C(/C(=N\Nc1ccc(Br)cc1)Sc1nnnn1-c1ccccc1)c1ccccc1
InChIKey: GLYVIJNSKCFJRJ-HIXSDJFHSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 479.36, ALogP 4.83, HBA 8, HBD 1, PSA 85.06, QED 0.14
Compound (SMILES): O=S1(=O)CC/C(=N\Nc2ccccc2)c2ccsc21
InChIKey: MSTPGDLNSPCRMX-NTCAYCPXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.38, ALogP 2.74, HBA 5, HBD 1, PSA 58.53, QED 0.87
Compound (SMILES): CN(CCO)c1ccc(/C=N/Nc2nncc3ccccc23)cc1
InChIKey: DPJKZIBPOLGENY-XDHOZWIPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.38, ALogP 2.5, HBA 6, HBD 2, PSA 73.64, QED 0.54
Compound (SMILES): COc1ccc(/C=C2/SC(N/N=C3\CC4CCC3(C)C4(C)C)=NC2=O)cc1
InChIKey: HFZAWWOBQBBLGO-XGJDHLGVSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 5995.63 nM (pChEMBL 5.21999979019165)
Descriptors: MW 383.52, ALogP 4.46, HBA 5, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(O)cc1O
InChIKey: UECRJTCFUANBFX-UDWIEESQSA-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 431.5, ALogP 3.11, HBA 7, HBD 4, PSA 128.09, QED 0.35
Compound (SMILES): C/C(=N\N=C\c1ccc(N(C)C)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: HLHIBXWHSASSEB-KLCVKJMQSA-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 = 5967.2 nM (pChEMBL 5.21999979019165)
Descriptors: MW 310.36, ALogP 3.5, HBA 5, HBD 0, PSA 71.1, QED 0.48
Compound (SMILES): CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(Cl)cc1
InChIKey: VLCPUAZUQXIQNA-LFIBNONCSA-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 299.78, ALogP 2.8, HBA 5, HBD 1, PSA 82.32, QED 0.52
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C/c3cccc(OC)c3O)ccc21
InChIKey: KQRYDAZAERMRAY-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 352.39, ALogP 2.84, HBA 6, HBD 2, PSA 88.74, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccc(Cl)cc1
InChIKey: OSEOOXCLAYRSPE-CXUHLZMHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 8705 nM (pChEMBL 5.059999942779541)
Descriptors: MW 259.7, ALogP 2.5, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): CCOC(=O)C(CC)/C(C)=N\NC(=O)c1ccccc1O
InChIKey: HTZKKYNNKBGMRZ-YBEGLDIGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.34, ALogP 2.09, HBA 5, HBD 2, PSA 87.99, QED 0.48
Compound (SMILES): CCOc1ccc(/C=N/n2cc(-c3ccccc3)nc2S)cc1
InChIKey: GLQOGUNUNKSELM-XDHOZWIPSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.42, ALogP 4.12, HBA 5, HBD 1, PSA 39.41, QED 0.57
Compound (SMILES): C/N=c1\scc(C)n1/N=C/c1ccc2c(c1)OCO2
InChIKey: YOZPQVTVHKUPCG-BWJHVJOTSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.33, ALogP 2, HBA 6, HBD 0, PSA 48.11, QED 0.79
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC
InChIKey: XILHLSHWUOAQEQ-MTDXEUNCSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 538.63, ALogP 3.05, HBA 7, HBD 2, PSA 126.4, QED 0.27
Compound (SMILES): CCOc1cc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1
InChIKey: BCUOYMPIZXYQBA-FOKLQQMPSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 461.93, ALogP 3.71, HBA 7, HBD 2, PSA 109.58, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(Br)s1)c1ccc([N+](=O)[O-])cc1
InChIKey: UTXNTDHFOKRLKH-VGOFMYFVSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 354.19, ALogP 3.18, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): COc1nn(C(C)C(=O)N/N=C/c2cccc3ccccc23)cc1[N+](=O)[O-]
InChIKey: NHUYCBRYMJLFKD-VXLYETTFSA-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 367.37, ALogP 2.66, HBA 7, HBD 1, PSA 111.65, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: GUEFLPCYJCZKAU-NTEUORMPSA-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 289.32, ALogP 2.35, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): O=C1C=C(Nc2ccccc2C(=O)O)c2ccccc2C1=O
InChIKey: DKNWWFXZRIJCFI-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 293.28, ALogP 2.6, HBA 4, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): CCOc1cccc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1O
InChIKey: PAIAYOMMHNDUDO-KOEQRZSOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 549.68, ALogP 1.97, HBA 9, HBD 3, PSA 124.96, QED 0.26
Compound (SMILES): CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cccc(OC)c21
InChIKey: KPSOPHUYFRQNCD-DQRAZIAOSA-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 461.57, ALogP 2.49, HBA 7, HBD 0, PSA 90.2, QED 0.58
Compound (SMILES): Cc1ccc(/N=C/c2cc3c(cc2O)OC(N)=C(C#N)C3c2ccccc2)cc1
InChIKey: IICZKIMBLOMLNG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.44, ALogP 4.67, HBA 5, HBD 2, PSA 91.63, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1C(=O)N/N=C/c1ccc(O)cc1)c1ccccc1
InChIKey: KNYSRDQTRDCONU-HYARGMPZSA-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 359.39, ALogP 3.41, HBA 4, HBD 3, PSA 90.79, QED 0.48
Compound (SMILES): Br.CCn1c(-c2ccccc2)cs/c1=N\c1ccc(O)cc1
InChIKey: XBZZVDNLZMKIAG-YBFBCAGJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.4, ALogP 4.17, HBA 4, HBD 1, PSA 37.52, QED 0.77
Compound (SMILES): Cc1cccc(-n2c(C)cc(/C=N\NC(=O)c3cccs3)c2C)c1
InChIKey: GWPBCLLSUFCIEQ-NDENLUEZSA-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 337.45, ALogP 4.23, HBA 4, HBD 1, PSA 46.39, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)N/N=C/C=C/c2ccco2)n(C)c1=O
InChIKey: INCWORRWYQSHJM-KDOXUUJXSA-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 356.34, ALogP -0.16, HBA 9, HBD 1, PSA 116.42, QED 0.5
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)c(C)n1-c1ccc(F)cc1
InChIKey: DKBLAWHWZYZHCD-SSDVNMTOSA-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 396.38, ALogP 3.61, HBA 6, HBD 2, PSA 109.76, QED 0.39
Compound (SMILES): Oc1ccccc1/C=N/n1c(S)nnc1-c1cccs1
InChIKey: HKQRZWKDKZSSOF-RIYZIHGNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 302.38, ALogP 2.88, HBA 7, HBD 2, PSA 63.3, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(OC(C)C)cc1
InChIKey: CXGODKZKOKXDJR-HMAPJEAMSA-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 536.61, ALogP 3.05, HBA 9, HBD 1, PSA 116.42, QED 0.42
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)=N\NC(=O)c1cc2ccccc2cc1O
InChIKey: NLBYKFPTYDZELL-KVSWJAHQSA-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 463.84, ALogP 5.35, HBA 4, HBD 3, PSA 90.79, QED 0.35
Compound (SMILES): CCOC(=O)C(/C=N/Nc1ccccc1)=C(/O)OCC
InChIKey: BULZDYALVAUJDY-LSBJMZBQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.31, ALogP 2.45, HBA 6, HBD 2, PSA 80.15, QED 0.26
Compound (SMILES): CCOc1ccc2nc(/N=C/c3c(C)nn(-c4ccc(C)cc4)c3O)sc2c1
InChIKey: QXVFPIZBJSCTID-WSDLNYQXSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.48, ALogP 4.95, HBA 7, HBD 1, PSA 72.53, QED 0.49
Compound (SMILES): COCCC/N=C(\c1ccco1)n1c(=S)nc(-c2ccco2)n(CCCOC)c1=S
InChIKey: XOOOKIQJHDINBQ-HEHNFIMWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.57, ALogP 4.36, HBA 10, HBD 0, PSA 79.85, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)c3cccnc3)cc2OC)cc1
InChIKey: XEZOUYXDFXGYQV-DHRITJCHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.45, ALogP 2.88, HBA 7, HBD 2, PSA 111.14, QED 0.4
Compound (SMILES): O=C(O)c1cccc(NC(=S)N/N=C/c2ccccc2OCc2cccc(Br)c2)c1
InChIKey: FKZZCKMJBLONSL-ZMOGYAJESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.38, ALogP 5.05, HBA 4, HBD 3, PSA 82.95, QED 0.25
Compound (SMILES): Oc1c(Br)cc(/C=N/n2c(S)nnc2-c2ccccc2)cc1Br
InChIKey: DHUMZMCCYVOXHN-QGMBQPNBSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) 
Measurement: IC50 = 6096 nM (pChEMBL 5.210000038146973)
Descriptors: MW 454.15, ALogP 4.35, HBA 6, HBD 2, PSA 63.3, QED 0.46
Compound (SMILES): CNC(=S)N/N=C/c1cn(CCOc2ccccc2OC)c2ccccc12
InChIKey: AJVHCGUBAYKZNF-LPYMAVHISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.49, ALogP 3.16, HBA 5, HBD 2, PSA 59.81, QED 0.37
Compound (SMILES): Cn1cccc1CC(=O)N/N=C/C=C/c1ccco1
InChIKey: JIZSWFPNBFZAJT-JFNDZESESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 257.29, ALogP 1.98, HBA 4, HBD 1, PSA 59.53, QED 0.66
Compound (SMILES): C/C(=N\N1C(=O)c2ccccc2NC1c1ccccc1)c1ccccc1O
InChIKey: TXEVLGXTEJXXDR-BUVRLJJBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 357.41, ALogP 4.38, HBA 4, HBD 2, PSA 64.93, QED 0.68
Compound (SMILES): CN1C(=O)/C(=N/OC(=O)c2ccccc2)c2ccccc21
InChIKey: GBWUJDAJZFVEBT-SAPNQHFASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.28, ALogP 2.22, HBA 4, HBD 0, PSA 58.97, QED 0.63
Compound (SMILES): CC(=C/c1ccco1)/C=N/N1CCN(c2ccccc2)CC1
InChIKey: AICSVHKDXCXLGP-UOHONPKESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.39, ALogP 3.49, HBA 4, HBD 0, PSA 31.98, QED 0.81
Compound (SMILES): N#C/C(=N\Nc1ccc(Cl)cc1)C(=O)c1ccccc1
InChIKey: XUVHXSZZCICDTF-XMHGGMMESA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 283.72, ALogP 3.51, HBA 4, HBD 1, PSA 65.25, QED 0.53
Compound (SMILES): C/C(=N/Nc1nc(C)c(C)s1)c1cccc([N+](=O)[O-])c1
InChIKey: JCBVBWQENIYFBM-DHDCSXOGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.35, ALogP 3.5, HBA 6, HBD 1, PSA 80.42, QED 0.53
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/NC(=S)Nc2ccccc2Cl)ccc1Cl
InChIKey: KVGFHVXQOJFYEL-CAOOACKPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.23, ALogP 4.22, HBA 4, HBD 2, PSA 79.56, QED 0.37
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/c2c(C)nn(-c3ccccc3)c2O)cc1
InChIKey: CYAXJROAUWURJM-CIAFOILYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.47, ALogP 3.62, HBA 8, HBD 2, PSA 81.12, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(/C(C)=N/Nc2nc(Nc3cccc4ccccc34)nc(N3CCOCC3)n2)cc1.CCO
InChIKey: VAOCUAARVDDWDL-UPEQMVKHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 496.58, ALogP 4.4, HBA 9, HBD 3, PSA 116.66, QED 0.25
Compound (SMILES): O=C(CNC(=O)c1ccccc1Br)N/N=C/c1cc(Br)ccc1O
InChIKey: BDVCNHRQXOCTHH-DNTJNYDQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455.11, ALogP 2.8, HBA 4, HBD 3, PSA 90.79, QED 0.48
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccccc1O
InChIKey: JHRSCHUNSHVTEG-LTGZKZEYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.44, ALogP 2.05, HBA 5, HBD 2, PSA 68.17, QED 0.62
Compound (SMILES): O=C1N=C(N/N=C/c2cccnc2)SC1Cc1ccc(SC(F)F)cc1
InChIKey: MDZXZLAUBVXCAV-UFFVCSGVSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3077 nM (pChEMBL 5.510000228881836)
Descriptors: MW 392.46, ALogP 3.56, HBA 6, HBD 1, PSA 66.71, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cccnc1
InChIKey: COOCBOGUOCCDNY-OQLLNIDSSA-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 226.24, ALogP 1.24, HBA 4, HBD 1, PSA 67.24, QED 0.63
Compound (SMILES): Clc1cccc(N/N=C/c2ccc(N3CCOCC3)s2)c1
InChIKey: WERBWWDCJCBAOD-GZTJUZNOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.83, ALogP 3.68, HBA 5, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): Cc1oc(/N=C/c2cccc3ccccc23)c(C#N)c1C
InChIKey: UOEUUHPTGBEJBY-RGVLZGJSSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.32, ALogP 4.67, HBA 3, HBD 0, PSA 49.29, QED 0.64
Compound (SMILES): COc1ccccc1/C=C\C=N\NC(=O)c1ccco1
InChIKey: XGWZJYHANXKEAW-VKZSLHGGSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 270.29, ALogP 2.72, HBA 4, HBD 1, PSA 63.83, QED 0.67
Compound (SMILES): C=CCN1C(=O)C(CC(=O)Nc2ccccc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: LGYLWMTVHRSFIN-BSYVCWPDSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.54, ALogP 2.48, HBA 6, HBD 2, PSA 121.93, QED 0.64
Compound (SMILES): Oc1ccc(/C=N/Nc2nc(O)c3ccccc3n2)cc1
InChIKey: KIEYJTXJLRUFBJ-CXUHLZMHSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.29, ALogP 2.49, HBA 6, HBD 3, PSA 90.63, QED 0.51
Compound (SMILES): Cc1ccsc1/C=N/Nc1cccc(C(=O)O)c1
InChIKey: HEENLJYXDYUHAF-RIYZIHGNSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 260.32, ALogP 3.2, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)o1
InChIKey: SKUFHMTWCCQOFP-GZTJUZNOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.39, ALogP 2.02, HBA 10, HBD 1, PSA 125.82, QED 0.46
Compound (SMILES): CC(/C=N/NC(=O)Cc1cccn1C)=C\c1ccco1
InChIKey: MPVMJLIGSOLTPH-WBJPGKSWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.32, ALogP 2.37, HBA 4, HBD 1, PSA 59.53, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(/N=C\c2ccc(C)o2)CC1
InChIKey: MUTUTOHYENDNAB-AQTBWJFISA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.37, ALogP 2.75, HBA 5, HBD 0, PSA 41.21, QED 0.81
Compound (SMILES): COc1cc(/C=N\NC(=O)c2ccc(Cn3nc([N+](=O)[O-])c(Cl)c3C)o2)ccc1O
InChIKey: CVJAEQNQXXNCHG-ZBKNUEDVSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.81, ALogP 2.87, HBA 9, HBD 2, PSA 145.02, QED 0.33
Compound (SMILES): CCCN(CCC)Cc1c(C(=O)N/N=C/C(C)=C\c2ccco2)nnn1-c1nonc1N
InChIKey: QZAKIHCFBWFSFX-LJWIEMNISA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 441.5, ALogP 2.27, HBA 11, HBD 2, PSA 153.49, QED 0.34
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2nncc3ccccc23)cc1
InChIKey: CQEPAPNDTBMXHG-WOJGMQOQSA-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 291.36, ALogP 3.14, HBA 5, HBD 1, PSA 53.41, QED 0.59
Compound (SMILES): O=C(N/N=C/C(Cl)=C/c1ccccc1)c1ccccn1
InChIKey: CMXHTEVXWDIRIQ-CGZFJWOTSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.73, ALogP 3.08, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): O=C1NC(=O)/C(=C/c2c(O)ccc3ccccc23)N1
InChIKey: BCCDBDKOOIMJAC-XFFZJAGNSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  6200 nM (pChEMBL 5.208000183105469)
Descriptors: MW 254.25, ALogP 1.73, HBA 3, HBD 3, PSA 78.43, QED 0.54
Compound (SMILES): COc1ccc(Br)cc1/C=N/Nc1cccc(C(=O)O)c1
InChIKey: RVBCVFMKHBMCME-RQZCQDPDSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.18, ALogP 3.6, HBA 4, HBD 2, PSA 70.92, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)cc1[N+](=O)[O-]
InChIKey: YWYMTLFXXHJRHK-FSJBWODESA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 455.31, ALogP 4.84, HBA 5, HBD 1, PSA 89.53, QED 0.34
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1sccc1C
InChIKey: ASVULYVVYQJTBX-NTUHNPAUSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.38, ALogP 3.19, HBA 4, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): Br.COc1ccc(/C=N/Nc2nc(C(=O)O)cs2)cc1
InChIKey: IKRGYAPDRKPQOI-AWFSDRIXSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 277.31, ALogP 2.3, HBA 6, HBD 2, PSA 83.81, QED 0.65
Compound (SMILES): Oc1c(/C=N/Nc2cccc3cccnc23)ccc2ccccc12
InChIKey: NCWZBKKOWLSMFW-LPYMAVHISA-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 313.36, ALogP 4.54, HBA 4, HBD 2, PSA 57.51, QED 0.43
Compound (SMILES): CC(/C=N/Nc1n[nH]c2c3ccccc3nc-2n1)=C\c1ccco1
InChIKey: RCVZOEQTPMVENK-SLCIPMMZSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 318.34, ALogP 3.55, HBA 6, HBD 2, PSA 91.99, QED 0.44
Compound (SMILES): COc1cc(/C=N/NC(=S)NC(C)C)ccc1OCC(=O)Nc1c(C)cc(C)cc1C
InChIKey: BUFNFIBEDSOZAM-WYMPLXKRSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 442.59, ALogP 3.84, HBA 5, HBD 3, PSA 83.98, QED 0.33