lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cccnc1
InChIKey: URCHSXNHLRRXOB-DJKKODMXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.2, ALogP 1.72, HBA 4, HBD 2, PSA 83.45, QED 0.63
Compound (SMILES): CCOC(=O)c1ccccc1/N=C/c1c(O)oc2ccccc2c1=O
InChIKey: ZISRLHKCRRVBEG-RGVLZGJSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.33, ALogP 3.43, HBA 6, HBD 1, PSA 89.1, QED 0.58
Compound (SMILES): COc1cc(/C=N/N=C(/C(=O)c2ccccc2)c2ccccc2)cc(OC)c1O
InChIKey: ANLAVYGXYIXQSU-GFUUNDCYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.42, ALogP 4.12, HBA 6, HBD 1, PSA 80.48, QED 0.38
Compound (SMILES): Cc1ccc(CC2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1
InChIKey: HBBRONITQWWMNS-VHXPQNKSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.49, ALogP 5.37, HBA 3, HBD 0, PSA 32.67, QED 0.62
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)cc1
InChIKey: NGCCROHXEYJZRC-ZVHZXABRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.31, ALogP 4.47, HBA 4, HBD 2, PSA 79.79, QED 0.43
Compound (SMILES): COc1ccc(/C=N/OCC(=O)Nc2nc3ccccc3s2)cc1
InChIKey: IBNMIEKKKSTZGW-VCHYOVAHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.39, ALogP 3.29, HBA 6, HBD 1, PSA 72.81, QED 0.55
Compound (SMILES): CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: FQXRIJWNVLSCKC-XQNSMLJCSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 474.56, ALogP 3.47, HBA 7, HBD 1, PSA 111.13, QED 0.29
Compound (SMILES): Cc1c(N/C=C(\Cl)C(=O)C(F)(F)F)c(=O)n(-c2ccccc2)n1C
InChIKey: BRIYCKBIAZXROU-FLIBITNWSA-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 359.74, ALogP 3.11, HBA 5, HBD 1, PSA 56.03, QED 0.85
Compound (SMILES): C=CCn1/c(=N\C(=O)CC)n(C)c2ccccc21.Cl
InChIKey: ONBSMKWXQQSJEL-BGWNKZQTSA-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 243.31, ALogP 2, HBA 3, HBD 0, PSA 39.29, QED 0.76
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cc(OC)c1O
InChIKey: LVLWMVJSZWGVTK-RWPZCVJISA-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 517.56, ALogP 4.04, HBA 7, HBD 2, PSA 117.53, QED 0.28
Compound (SMILES): Cc1cccc(/C=N\Nc2nnc(-c3ccccc3)c(O)n2)c1
InChIKey: CVVMGGDLCRBXPV-WQRHYEAKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 305.34, ALogP 3, HBA 6, HBD 2, PSA 83.29, QED 0.57
Compound (SMILES): Cc1cc(-c2onc(C)c2C(=O)N/N=C/c2ccccc2)no1
InChIKey: SQZSSNGMPBRYDR-RQZCQDPDSA-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 310.31, ALogP 2.71, HBA 6, HBD 1, PSA 93.52, QED 0.59
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1c(O)nc2c(c1O)CCCC2
InChIKey: CMACRXRVWPNGQA-DJKKODMXSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 329.33, ALogP 2.27, HBA 5, HBD 3, PSA 94.81, QED 0.59
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)N/N=C/C2CCCCC2)c1
InChIKey: NHKQFVCBOSSXFL-UDWIEESQSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9500 nM (pChEMBL 5.021999835968018)
Descriptors: MW 316.45, ALogP 4.18, HBA 3, HBD 1, PSA 50.69, QED 0.63
Compound (SMILES): C/C(=N\c1ccccc1C(F)(F)F)c1ccncc1
InChIKey: MUYSETLMOWBMKJ-VXLYETTFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.25, ALogP 4.24, HBA 2, HBD 0, PSA 25.25, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2cccc(O)c2)cc1
InChIKey: APSFSCBOPHBKOL-YBFXNURJSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 404.45, ALogP 1.12, HBA 6, HBD 3, PSA 128.17, QED 0.47
Compound (SMILES): COc1ccc(CCC(=O)N/N=C(\C)c2ccc3c(c2)OCO3)cc1
InChIKey: IYQSVWHOMNVRSB-DEDYPNTBSA-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 340.38, ALogP 2.9, HBA 5, HBD 1, PSA 69.15, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N\NC(=O)c1cnccn1
InChIKey: AHCAFGQGDJKOKI-UKWGHVSLSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 340.77, ALogP 2.39, HBA 6, HBD 1, PSA 85.06, QED 0.58
Compound (SMILES): O=C(CNC(=O)C(c1ccccc1)c1ccccc1)N/N=C\c1cccc(O)c1
InChIKey: BMDNUNGSIXGMNR-MYYYXRDXSA-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 387.44, ALogP 2.79, HBA 4, HBD 3, PSA 90.79, QED 0.43
Compound (SMILES): COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIKey: SRWAHIKTCGWLCB-FJKOUOQSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 558.74, ALogP 5.28, HBA 7, HBD 1, PSA 103.29, QED 0.13
Compound (SMILES): COCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccc2c(c1)OCO2
InChIKey: DKCMLTRAPFOTES-VXLYETTFSA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 364.36, ALogP 0, HBA 7, HBD 3, PSA 127.35, QED 0.27
Compound (SMILES): FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1
InChIKey: MCQNXECYOHEZOU-DNTJNYDQSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.26, ALogP 2.97, HBA 5, HBD 0, PSA 48, QED 0.7
Compound (SMILES): COc1ccc2ccccc2c1/C=N/NC(=O)c1cccc(Br)c1
InChIKey: IHBOTIRMHKDLDE-CIAFOILYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.25, ALogP 4.37, HBA 3, HBD 1, PSA 50.69, QED 0.54
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: YNCYYSHFLXMWCX-XDHOZWIPSA-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 386.46, ALogP 2.71, HBA 6, HBD 2, PSA 100.52, QED 0.5
Compound (SMILES): CCOC(=O)c1sc(S(C)(=O)=O)c2c1CC(C)(C)C/C2=N/O
InChIKey: FYQNNDNFZVJXFK-DHDCSXOGSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.44, ALogP 2.48, HBA 7, HBD 1, PSA 93.03, QED 0.52
Compound (SMILES): C/C(=N/OC(=O)CC(C)C)c1cc(-c2ccc(Cl)cc2)no1
InChIKey: CNTLQORAUXGBKE-WQRHYEAKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.78, ALogP 4.31, HBA 5, HBD 0, PSA 64.69, QED 0.47
Compound (SMILES): Cc1ccccc1N(CC(=O)N/N=C/c1cc(Br)c(C)o1)S(C)(=O)=O
InChIKey: XYIQTYNJHFDTPY-GIJQJNRQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 428.31, ALogP 2.58, HBA 5, HBD 1, PSA 91.98, QED 0.57
Compound (SMILES): CC12CCC3C(CCC4C/C(=N/O)CCC43C)C1CCC2O
InChIKey: VHLNMRCAXRWHOK-DEDYPNTBSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 305.46, ALogP 4.22, HBA 3, HBD 2, PSA 52.82, QED 0.52
Compound (SMILES): C/C(=N/NC(=O)c1cccs1)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1
InChIKey: XQCZTMMCDAQFHS-MXAYSNPKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 462.36, ALogP 5.23, HBA 5, HBD 2, PSA 79.79, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)C(O)c1ccccc1)c1cccnc1
InChIKey: BUFNTWIVIOBEIP-GZTJUZNOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 269.3, ALogP 1.66, HBA 4, HBD 2, PSA 74.58, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccc(Cl)c(Cl)c1
InChIKey: DWKRDOPIHNRCGC-CAOOACKPSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 294.14, ALogP 3.15, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): CC(=O)/C(=N\Nc1cccc(Cl)c1)Sc1nnc(-c2ccccc2)n1-c1ccccc1
InChIKey: OWBMTJJHYMBJEF-HPNDGRJYSA-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 447.95, ALogP 5.69, HBA 7, HBD 1, PSA 72.17, QED 0.18
Compound (SMILES): Cn1nc(C(F)(F)F)c(/C=N/Cc2ccc(Cl)cc2)c1O
InChIKey: JNVVMFNSFWIEPK-CNHKJKLMSA-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 317.7, ALogP 3.42, HBA 4, HBD 1, PSA 50.41, QED 0.88
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)cc1/C(O)=C(C#N)/C=N/c1cccc(OC(F)(F)F)c1
InChIKey: YDUOFQGDLYHMDE-GYWAQSFVSA-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 446.81, ALogP 7, HBA 5, HBD 1, PSA 78.75, QED 0.26
Compound (SMILES): C=CCN1C(=O)C(Cc2ccc(F)cc2)S/C1=N/N=C/c1cccs1
InChIKey: POVNOQUCOMZKBQ-HMGLBJTLSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.48, ALogP 3.95, HBA 5, HBD 0, PSA 45.03, QED 0.44
Compound (SMILES): COc1cccc(/C=N/n2c(O)nc3ccccc32)c1OC
InChIKey: ORSNRWMFRZFNBY-LICLKQGHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 297.31, ALogP 2.64, HBA 6, HBD 1, PSA 68.87, QED 0.75
Compound (SMILES): CCC/N=C(N)\C(C(=O)c1ccc(OC)cc1)=C(/O)OCC
InChIKey: OCLHMUKKNFOSMF-DTQAZKPQSA-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 306.36, ALogP 2.45, HBA 5, HBD 2, PSA 94.14, QED 0.25
Compound (SMILES): COc1ccc(/C=N/c2nc3ccccc3n2C)c(O)c1
InChIKey: DXMLMIBFHMSDRM-LICLKQGHSA-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 281.32, ALogP 3.04, HBA 5, HBD 1, PSA 59.64, QED 0.75
Compound (SMILES): COc1ccc(C2/C(=C(\O)OC3CCCCC3)C(C)=Nc3nnnn32)c(OC)c1OC
InChIKey: FTHNTDNAILAZNM-CAPFRKAQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 429.48, ALogP 3.51, HBA 10, HBD 1, PSA 113.11, QED 0.69
Compound (SMILES): CCCc1ccc(S(=O)(=O)N/N=C(/C)c2ccc3c(c2)OCO3)cc1
InChIKey: QKLGTDDGUDUYLY-UYRXBGFRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.44, ALogP 3.07, HBA 5, HBD 1, PSA 76.99, QED 0.63
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(Cl)cc2)ccc1OCC(=O)N1CC(C)OC(C)C1
InChIKey: NVIKYJMTVCLOIL-OPEKNORGSA-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 459.93, ALogP 3.13, HBA 6, HBD 1, PSA 89.46, QED 0.51
Compound (SMILES): CO/C(O)=C1\C(C)=NC(=S)NC1c1ccc(-c2cccc(Cl)c2)o1
InChIKey: CPXIIAKBKJFKOF-JQIJEIRASA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.84, ALogP 4.41, HBA 4, HBD 2, PSA 66.99, QED 0.63
Compound (SMILES): N#C/C(=C(/O)N1CCOCC1)c1nc2ccccc2s1
InChIKey: BNSNYNZBJCAXIT-UVTDQMKNSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.34, ALogP 2.38, HBA 6, HBD 1, PSA 69.38, QED 0.68
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1C(=O)OC1CCCCC1=O
InChIKey: IICWPJWVVRQFTL-DTQAZKPQSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.38, ALogP 2, HBA 8, HBD 1, PSA 111.49, QED 0.6
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc3ccccc3c2)c(OC)c1
InChIKey: AIOFEWUKUUDTLJ-MFKUBSTISA-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 405.45, ALogP 3.99, HBA 5, HBD 2, PSA 89.02, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1C(=O)OCC(=O)N1CCCCC1CC
InChIKey: NEYCXMCONNGZAL-DYTRJAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.53, ALogP 3.05, HBA 8, HBD 1, PSA 114.73, QED 0.45
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC(=O)OC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIKey: NTSMAQUSDSQVDC-KSPQKUKGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 654.72, ALogP 4.86, HBA 9, HBD 0, PSA 135.12, QED 0.21
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)o1
InChIKey: LONRVJOZZWADGF-VCHYOVAHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.33, ALogP 3.32, HBA 5, HBD 1, PSA 80.63, QED 0.59
Compound (SMILES): C(=N/n1cnnc1)\c1ccccn1
InChIKey: JNYAGRACSHHMGP-LFYBBSHMSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 173.18, ALogP 0.56, HBA 5, HBD 0, PSA 55.96, QED 0.62
Compound (SMILES): CC/C(=N\O)c1ccc(OC)c(OC)c1
InChIKey: ADYLSLLTXZFPRW-FMIVXFBMSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 209.25, ALogP 2.29, HBA 4, HBD 1, PSA 51.05, QED 0.47
Compound (SMILES): CCOc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1O
InChIKey: OHOYLMKYBIVBGP-AWQFTUOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 369.3, ALogP 4.16, HBA 6, HBD 2, PSA 96.99, QED 0.45
Compound (SMILES): COc1ccc2cc(/C=N/NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccccc3)c(Cl)nc2c1
InChIKey: LQQLZXGNUWHABD-JVWAILMASA-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 508.99, ALogP 4.24, HBA 6, HBD 1, PSA 100.96, QED 0.22
Compound (SMILES): C/C(=N/NC(=O)C(=O)N/N=C(/C)c1ccccc1)c1ccccc1
InChIKey: WZTXYSAPKCVHNM-AXPXABNXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 322.37, ALogP 2.07, HBA 4, HBD 2, PSA 82.92, QED 0.51
Compound (SMILES): Cc1c(N2C(=O)CS/C2=N\N=C\c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: IQXORNKGNRESDR-VCASSKIBSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 439.93, ALogP 3.61, HBA 7, HBD 0, PSA 71.96, QED 0.46
Compound (SMILES): CNc1nc(C)nc(N/N=C/c2ccccc2)n1
InChIKey: DWCPDLIVXCXBBB-RIYZIHGNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.29, ALogP 1.67, HBA 6, HBD 2, PSA 75.09, QED 0.63
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: NZDGXEGEQNJOKW-VULFUBBASA-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 440.46, ALogP 4.04, HBA 7, HBD 1, PSA 86.97, QED 0.36
Compound (SMILES): Cc1ccsc1/C=N/N1CCN(c2ccccc2)CC1
InChIKey: WLPQXYHZHCARMA-GHRIWEEISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 285.42, ALogP 3.21, HBA 4, HBD 0, PSA 18.84, QED 0.81
Compound (SMILES): COc1ccc(/C=N/NC(=O)Nc2ccc3nsnc3c2)c(OC)c1
InChIKey: MZUVHJHAEQNKHQ-RQZCQDPDSA-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 357.4, ALogP 2.86, HBA 7, HBD 2, PSA 97.73, QED 0.54
Compound (SMILES): CO/C(N)=C(C#N)/N=C/c1ccccc1Cl
InChIKey: STRFCMIYBQXTPB-BUVLTHAESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 235.67, ALogP 2.06, HBA 4, HBD 1, PSA 71.4, QED 0.5
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)NCC(=O)N/N=C/c1ccco1
InChIKey: JRCVCIOVAORNKQ-UFWORHAWSA-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 349.77, ALogP 1.89, HBA 5, HBD 2, PSA 92.93, QED 0.59
Compound (SMILES): COc1cc(/C=N/Nc2cccc(C)c2)ccc1OC(=O)c1ccco1
InChIKey: SLQPOFGIUSLMPB-FYJGNVAPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.37, ALogP 4.26, HBA 6, HBD 1, PSA 73.06, QED 0.31
Compound (SMILES): CCOc1ccccc1/C=N/n1nnnc1N
InChIKey: JRFPTQKMDKLRIK-KPKJPENVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 232.25, ALogP 0.54, HBA 7, HBD 1, PSA 91.21, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)/C=C/NCc2ccc(F)cc2)cc1
InChIKey: RWOOHXXXXHAFFI-ZHACJKMWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.32, ALogP 3.62, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): COCCNC(=S)N/N=C(\C)c1ccccc1OC
InChIKey: MURGSSWNLQMXQQ-XNTDXEJSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.38, ALogP 1.53, HBA 4, HBD 2, PSA 54.88, QED 0.36
Compound (SMILES): CCCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: VXAZREWVHNCEBE-HIXSDJFHSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 382.55, ALogP 3.12, HBA 4, HBD 1, PSA 47.94, QED 0.81
Compound (SMILES): CC/N=C1\SC(C(=O)Nc2ccc(OC)cc2)CC(=O)N1CC
InChIKey: DNVGZJFGVOJQAF-MSUUIHNZSA-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 335.43, ALogP 2.36, HBA 5, HBD 1, PSA 71, QED 0.9
Compound (SMILES): Clc1cccc(N/N=C/c2ccc(N3CCOCC3)cc2)c1
InChIKey: VGOYOZSCGMVEJZ-CPNJWEJPSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 315.8, ALogP 3.62, HBA 4, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/N=C2/CCCc3ccccc32)c([N+](=O)[O-])c1
InChIKey: SNOGLXLSWRNHLF-UZYVYHOESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.5, ALogP 3.78, HBA 6, HBD 1, PSA 104.91, QED 0.55
Compound (SMILES): COCc1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N
InChIKey: KIRQCTKUCXFRGF-LHHJGKSTSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 332.28, ALogP -0.26, HBA 11, HBD 2, PSA 159.48, QED 0.46
Compound (SMILES): Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1ccc(F)cc1
InChIKey: KWGUFIJASIVNBC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.36, ALogP 3, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Br)s1
InChIKey: SRVQVFMQRFBVOE-OVCLIPMQSA-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 368.21, ALogP 3.57, HBA 5, HBD 1, PSA 84.6, QED 0.51
Compound (SMILES): O/N=C\c1ccc2noc(-c3ccc(Cl)cc3)c2c1
InChIKey: RDUFCPNLYHCHSI-PXNMLYILSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  50713 nM (pChEMBL 4.295000076293945)
Descriptors: MW 272.69, ALogP 3.96, HBA 4, HBD 1, PSA 58.62, QED 0.44
Compound (SMILES): Cc1cccc(N/N=C/c2ccc(C)s2)c1
InChIKey: WPGYLMMSLJDLCO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 230.34, ALogP 3.81, HBA 3, HBD 1, PSA 24.39, QED 0.63
Compound (SMILES): COC(=O)c1c(/N=C/N(C)C)c(C#N)c2n1CCCC2
InChIKey: FYIUQRYVBDILJY-CXUHLZMHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 274.32, ALogP 1.7, HBA 5, HBD 0, PSA 70.62, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)N=C(S)NC1c1ccc(OCC(=O)N2CC(C)OC(C)C2)c(OC)c1
InChIKey: RUQQFQQMPXBOBR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 463.56, ALogP 2.09, HBA 8, HBD 2, PSA 98.69, QED 0.49
Compound (SMILES): COc1ccc(N(CC(=O)N/N=C/c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1
InChIKey: XLQRCIWRRJWQHR-PCLIKHOPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 483.55, ALogP 3.06, HBA 7, HBD 1, PSA 106.53, QED 0.35
Compound (SMILES): C/C(=N\NC(=O)CCC(=O)Nc1ccccc1)c1cccs1
InChIKey: CSJCYGZZGXHZGG-LDADJPATSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 315.4, ALogP 3.01, HBA 4, HBD 2, PSA 70.56, QED 0.64
Compound (SMILES): COc1cc(CC(=O)N/N=C/c2ccccc2)c([N+](=O)[O-])cc1OC
InChIKey: ZGAPWQNANZNNNO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.34, ALogP 2.3, HBA 6, HBD 1, PSA 103.06, QED 0.47
Compound (SMILES): CC(/C=C/c1ccccc1)=N\NC(=O)Cn1cncn1
InChIKey: SNZOOXVKWUNHJR-VGMCZUJFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 269.31, ALogP 1.48, HBA 5, HBD 1, PSA 72.17, QED 0.66
Compound (SMILES): CC1(C)CC(=O)C(/C=N/Cc2ccc3c(c2)OCO3)=C(O)C1
InChIKey: KCGTYWLCZYLKON-GIJQJNRQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.34, ALogP 3.19, HBA 5, HBD 1, PSA 68.12, QED 0.87
Compound (SMILES): CC(/C=N/NC(=O)Cc1cccs1)=C\c1ccco1
InChIKey: VYBFJJVNLXJOHE-APWRIFTPSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 274.35, ALogP 3.09, HBA 4, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OCc2ccccc2)cc1
InChIKey: LJBYFSZDCULQPQ-GHVKEIBUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 522.4, ALogP 4.32, HBA 5, HBD 2, PSA 89.02, QED 0.24
Compound (SMILES): CC/N=C1\SCC(=O)N1c1ccc(OC)cc1
InChIKey: KQUWYMVYWMZZDY-SEYXRHQNSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 250.32, ALogP 2.15, HBA 4, HBD 0, PSA 41.9, QED 0.83
Compound (SMILES): O=C(COc1ccccc1)NCC(=O)N/N=C/c1ccccc1
InChIKey: CCXFSXLVJZMUKL-YBFXNURJSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.34, ALogP 1.33, HBA 4, HBD 2, PSA 79.79, QED 0.6
Compound (SMILES): Cc1ccccc1C(=O)N/N=C1/SCC(=O)N1Cc1ccc2c(c1)OCO2
InChIKey: ZXGKSXHDTBPGIW-XUTLUUPISA-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 383.43, ALogP 2.5, HBA 6, HBD 1, PSA 80.23, QED 0.82
Compound (SMILES): CCOC(=O)c1sc2nccc(OC)c2c1/N=C/N(C)C
InChIKey: MFSVYDYRFRBRLC-LZYBPNLTSA-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 307.38, ALogP 2.7, HBA 6, HBD 0, PSA 64.02, QED 0.48