lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cc(C(=O)Nc2cccnc2)no1
InChIKey: UNAQFYKQUAUQNP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 231.25, ALogP 2.27, HBA 4, HBD 1, PSA 68.02, QED 0.88
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIKey: OIYHAYVVYXSQNU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.93, ALogP 3.35, HBA 7, HBD 1, PSA 118.81, QED 0.52
Compound (SMILES): O=C(CN1C(=O)NC2(CCc3ccccc3C2)C1=O)Nc1ccc(F)cc1
InChIKey: OMOGFOAMEVAGQS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.38, ALogP 2.24, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccccc2)CC1
InChIKey: VHYSKWYZIZGSJB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.44, ALogP 4.32, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Oc1ccccc1N1CCCCC1
InChIKey: NSJJLKSWQVDBPB-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.37, ALogP 5.19, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): O=C1CC2C(CC(OC(=O)c3ccc(-c4ccccc4)cc3)C2CO)O1
InChIKey: SZJVIFMPKWMGSX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.39, ALogP 2.82, HBA 5, HBD 1, PSA 72.83, QED 0.86
Compound (SMILES): CN(C)C(=N)c1[nH]nnc1SCc1ccccc1.Cl
InChIKey: UWHZEPGNDZVPBM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 261.35, ALogP 1.98, HBA 4, HBD 2, PSA 68.66, QED 0.5
Compound (SMILES): CCCC(=O)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1
InChIKey: WCGGEMRZKQQJKK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.21, ALogP 4.39, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): Cc1cc2cc(CNS(=O)(=O)c3ccccc3)ccc2n1C
InChIKey: PNDLYDIYFZLGKE-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.41, ALogP 2.97, HBA 3, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): Cc1cccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C
InChIKey: AFNIXNYTGQFPRC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.42, ALogP 3.35, HBA 4, HBD 0, PSA 24.94, QED 0.86
Compound (SMILES): CCOC(=O)c1csc(COc2ccc(OC)cc2)n1
InChIKey: NVCLYHADLREICY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 293.34, ALogP 2.91, HBA 6, HBD 0, PSA 57.65, QED 0.77
Compound (SMILES): COc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)c1
InChIKey: VJLWMFCCVNKCMR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.5, ALogP 4.24, HBA 7, HBD 2, PSA 93.21, QED 0.49
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: OKBNJJZCIKXUFE-FNORWQNLSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.22, ALogP 4.06, HBA 2, HBD 1, PSA 50.44, QED 0.86
Compound (SMILES): FC(F)(F)c1ccc(CNCCc2ccc3c(c2)OCO3)cc1.O=C(O)C(=O)O
InChIKey: HJFUSYFLUMGALU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.31, ALogP 3.77, HBA 3, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)CC1
InChIKey: WQNDIRUMUDOFHT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.51, ALogP 2.71, HBA 5, HBD 1, PSA 96.02, QED 0.79
Compound (SMILES): O=C(c1ccc2c(c1)C(=O)N(CCCO)C2=O)c1ccc2c(c1)C(=O)N(CCCO)C2=O
InChIKey: OGGCVZLDKRQKTO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 436.42, ALogP 0.87, HBA 7, HBD 2, PSA 132.29, QED 0.46
Compound (SMILES): COc1ccc2nc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)sc2c1
InChIKey: AZIBZDBUNORFDM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.54, ALogP 2.89, HBA 7, HBD 1, PSA 97.83, QED 0.65
Compound (SMILES): COC(=O)CSc1nnc(-c2ccccc2OC)o1
InChIKey: IBTYTBDPLVJAMP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.31, ALogP 2.01, HBA 7, HBD 0, PSA 74.45, QED 0.61
Compound (SMILES): CCc1cccc(C)c1N=C(S)NCCc1c(C)[nH]c2ccc(C)cc12
InChIKey: WTRKBPIHEASXFD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.55, ALogP 5.41, HBA 1, HBD 3, PSA 40.18, QED 0.32
Compound (SMILES): Cc1nonc1CC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1
InChIKey: OYNCRDVXZBQHPC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.43, ALogP 3.08, HBA 6, HBD 1, PSA 85.84, QED 0.75
Compound (SMILES): CCCCn1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O
InChIKey: ZFXVLBRMCVFBCG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 361.47, ALogP 2.15, HBA 6, HBD 0, PSA 64.43, QED 0.58
Compound (SMILES): CN1CCN(CC#CCOc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIKey: VEGDHWCUMFUTOP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 278.78, ALogP 1.97, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): CCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12
InChIKey: BFVNAFCRUSVXRA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 287.36, ALogP 3.05, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): O=C(COC(=O)CCSc1ccccc1)Nc1ccc(F)cc1Cl
InChIKey: NZAAYDRJRWJJBD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 367.83, ALogP 4.14, HBA 4, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1
InChIKey: ZXVJYTBMIBKAMG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.49, ALogP 4.59, HBA 5, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): CC(=O)SC(C)CC(=O)Nc1ccccc1
InChIKey: SBKPZDCRFAMXOV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 237.32, ALogP 2.68, HBA 3, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): CSC1=NN=C(c2ccc(C(C)(C)C)cc2)NN1
InChIKey: TUBZMPYHZNQSFL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 262.38, ALogP 2.47, HBA 5, HBD 2, PSA 48.78, QED 0.82
Compound (SMILES): Cc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)o1
InChIKey: GPFFVVSGYFAOAS-MDZDMXLPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.43, ALogP 2.03, HBA 6, HBD 1, PSA 105.92, QED 0.57
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)N2CCN(C)CC2)cc1
InChIKey: FGIAFWNXBIQVGQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.41, ALogP 2.2, HBA 3, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): O=C(Nc1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: LJXMKOXLIUVPFN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.91, ALogP 7.48, HBA 4, HBD 2, PSA 54.02, QED 0.32
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2ccc(-c3ccc(F)cc3)o2)n1
InChIKey: LZLPOIFMTKGSMA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.36, ALogP 3.32, HBA 6, HBD 1, PSA 85.09, QED 0.77
Compound (SMILES): CN(Cc1ccccc1)C(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIKey: NLOONCRWSBKVDQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 470.55, ALogP 1.05, HBA 7, HBD 0, PSA 101.69, QED 0.52
Compound (SMILES): Cn1c(NC(=O)CCC2CCCCC2)cc(=O)n(C)c1=O
InChIKey: YXMRLWJUDLJHQZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 293.37, ALogP 1.38, HBA 5, HBD 1, PSA 73.1, QED 0.91
Compound (SMILES): CCC1(CC)Cc2ccccc2C2=C(C(=O)N3CCCCC3)C(=O)C(=O)N21
InChIKey: JYGFJAIEAMRPNW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.46, ALogP 2.94, HBA 3, HBD 0, PSA 57.69, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3ccccc3n2)cc1
InChIKey: SBXLIJXIFPVPET-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 355.42, ALogP 1.85, HBA 4, HBD 2, PSA 102.15, QED 0.73
Compound (SMILES): O=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)Nc1ncc(Cl)cc1Cl
InChIKey: ZMQJCXVNGHUXCI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.3, ALogP 4.48, HBA 4, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): COc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)ccc1O
InChIKey: BRJSOLYVLFDCOG-QUSDIPOHSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  22460 nM (pChEMBL 4.64900016784668)
Descriptors: MW 427.49, ALogP 2.42, HBA 7, HBD 2, PSA 118.65, QED 0.71
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: JFBJHKJWLYTLNX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 385.45, ALogP 3.2, HBA 5, HBD 2, PSA 101.3, QED 0.68
Compound (SMILES): COc1ccc(N2C(=O)CCC(C(=O)c3ccccc3)=C2C)cc1
InChIKey: DICVLJQUTDRUTQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 321.38, ALogP 3.98, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CCn1nnnc1SCC(=O)c1ccc(C)cc1
InChIKey: LVEJSUDQIYDVSX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 262.34, ALogP 1.98, HBA 6, HBD 0, PSA 60.67, QED 0.61
Compound (SMILES): C=CCn1c(O)c(C(C)=O)c(=O)[nH]c1=O.CN(C)C
InChIKey: AISUYHJELUZJQB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.3
Compound (SMILES): CCN(CC)CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(F)c2)C2=C1CC(C)(C)CC2=O
InChIKey: LILLUUXHKSNTFU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.64, ALogP 5.85, HBA 4, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): O=C(CSc1nnc(C2COc3ccccc3O2)o1)N1CCN(c2ccccc2)CC1
InChIKey: LKAJQOQLXRQYEW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 438.51, ALogP 3.02, HBA 8, HBD 0, PSA 80.93, QED 0.56
Compound (SMILES): CCOC(=O)N1CCC(=NNc2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: GJNYMKXUOXFWKA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 364.76, ALogP 3.77, HBA 5, HBD 1, PSA 66.82, QED 0.83
Compound (SMILES): COc1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c(C)noc4C)C3)CC2)cc1
InChIKey: LNSHZHZLELRLME-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 462.57, ALogP 2.05, HBA 7, HBD 0, PSA 96.19, QED 0.67
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2)C1
InChIKey: GLEZOJKQRIHDTN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.4, ALogP 2.69, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): CCCNC(=O)c1ccc2c(O)c(O)c(-c3cccc(Br)c3)nc2c1
InChIKey: ZCQIFBDQOPZXLU-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 2733 nM (pChEMBL 5.559999942779541)
Descriptors: MW 401.26, ALogP 4.22, HBA 4, HBD 3, PSA 82.45, QED 0.61
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c(C)o1
InChIKey: GYGZOFRWARSBHX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.8, ALogP 3.64, HBA 4, HBD 1, PSA 54.71, QED 0.93
Compound (SMILES): C=CCn1c(SCN2C(=O)c3ccccc3C2=O)nc2ccc(Cl)cc2c1=O
InChIKey: WUWFPTBGJDWSIG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.87, ALogP 3.58, HBA 6, HBD 0, PSA 72.27, QED 0.28
Compound (SMILES): O=C(Cc1cn(Cc2cccc(Cl)c2)c2ccccc12)N1CCCC1
InChIKey: AYUABQVNUVYXHX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.87, ALogP 4.51, HBA 2, HBD 0, PSA 25.24, QED 0.68
Compound (SMILES): COc1ccc(NC(S)=Nc2ccc(N)c([N+](=O)[O-])c2)cc1
InChIKey: FFOZZMAUSJCHPS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.36, ALogP 3.22, HBA 5, HBD 3, PSA 102.78, QED 0.2
Compound (SMILES): CCOC(=O)C(C)Sc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(O)n1
InChIKey: QPCKOZBLZNBWDK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.46, ALogP 2.08, HBA 10, HBD 3, PSA 145.89, QED 0.33
Compound (SMILES): COCCNc1ccc(S(=O)(=O)N2CCCC2)cn1
InChIKey: ZXGQJSAKSWCZFQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.37, ALogP 0.92, HBA 5, HBD 1, PSA 71.53, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)CNc2cccc(Cl)c2)cc1
InChIKey: VSOAYRFQTKQDCE-UHFFFAOYSA-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 = 9875 nM (pChEMBL 5)
Descriptors: MW 259.74, ALogP 3.94, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc(C2N(c3ccccc3)C(=S)N3CCCN23)cc1
InChIKey: XZJQYUQMQYZBEJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.44, ALogP 3.42, HBA 3, HBD 0, PSA 18.95, QED 0.8
Compound (SMILES): Cc1cc(C(=O)NNc2c(Cl)cccc2Cl)n(C(C)(C)C)n1
InChIKey: ARTFBZDKQJHNGF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.24, ALogP 4.01, HBA 4, HBD 2, PSA 58.95, QED 0.83
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccccc1Cc1ccccc1)n2CC
InChIKey: PPOWXMOGFXBNMF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 518.68, ALogP 5.25, HBA 5, HBD 1, PSA 84.3, QED 0.29
Compound (SMILES): CCOC(=O)c1cccc(NC(=S)NC(=O)c2cccnc2)c1
InChIKey: LMPRWFAQGRTBJG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.38, ALogP 2.39, HBA 5, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): COc1ccc(CC(=O)NCc2ccc3c(c2)cc(C)n3C)cc1OC
InChIKey: WTTFRCKEOIXCCK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.43, ALogP 3.36, HBA 4, HBD 1, PSA 52.49, QED 0.74
Compound (SMILES): CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CC(c4ccccc4)CC3=O)c2)s1
InChIKey: XAOZOMDDZTZGJW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.55, ALogP 3.06, HBA 7, HBD 1, PSA 109.33, QED 0.61
Compound (SMILES): CC1=C(C#N)C(c2ccccc2)C2=C(O)c3ccccc3C2=N1
InChIKey: HETPKUBINNOGBZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 298.35, ALogP 4.35, HBA 3, HBD 1, PSA 56.38, QED 0.85
Compound (SMILES): O=C(O)/C=C/C(=O)NCc1csc2ccccc12
InChIKey: ZMEMYPKYYAXSJG-AATRIKPKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 7078 nM (pChEMBL 5.150000095367432)
Descriptors: MW 261.3, ALogP 2.16, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(COc2cccc(Cl)c2)c1
InChIKey: CFTPVXSVWRNDAG-UHFFFAOYSA-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 351.83, ALogP 4.85, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): COc1c(OC2OC(C(=O)O)C(O)C(O)C2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: LNOHXHDWGCMVCO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.39, ALogP 0.45, HBA 10, HBD 5, PSA 176.12, QED 0.36
Compound (SMILES): NNC(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1
InChIKey: RTPSSVUZFOCYHZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.35, ALogP 2.6, HBA 3, HBD 2, PSA 75.43, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIKey: LAKSASARLXGJSN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 296.16, ALogP 4.34, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COC(=O)Cn1c(C)nc2ccccc21
InChIKey: RAQXMEIYUZVXHR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.4, ALogP 3.56, HBA 5, HBD 1, PSA 76.98, QED 0.44
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2O)N1c1ccc(F)cc1
InChIKey: ZEFTXOXLFAHRAD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.35, ALogP 4.3, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): O=C(COC(=O)C1CCCCC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: DYSCIPGFBGBNOG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.49, ALogP 1.77, HBA 6, HBD 1, PSA 102.01, QED 0.72
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCCCN4CCOCC4)oc3nc2c1
InChIKey: QKCZDXVCUUNDJT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.42, ALogP 2.44, HBA 6, HBD 1, PSA 76.83, QED 0.67
Compound (SMILES): CCCSCCCNC(=O)Cn1cc2c(n1)CCC(C)C2
InChIKey: ZHJGZYIHONJOBC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 309.48, ALogP 2.66, HBA 4, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CCc1c(C)nc(SCC(=O)N2CCc3ccccc32)nc1O
InChIKey: FWKAEGXSBJKQFT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.43, ALogP 2.73, HBA 5, HBD 1, PSA 66.32, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc1
InChIKey: XCRIAUBITZEQEJ-RCCKNPSSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.42, ALogP 4.31, HBA 4, HBD 2, PSA 101.34, QED 0.36
Compound (SMILES): COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ARQATUJHXKBCKW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.41, ALogP 3.03, HBA 7, HBD 0, PSA 119.71, QED 0.45
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)cc1
InChIKey: ZOJWCPUTTBGCDW-ZHACJKMWSA-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 262.31, ALogP 3.77, HBA 2, HBD 1, PSA 45.75, QED 0.58
Compound (SMILES): COC(=O)c1cccc(-c2ccc(C(c3c(C)n[nH]c3O)c3c(C)n[nH]c3O)o2)c1
InChIKey: XHCYOXYTVCQWBK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.41, ALogP 3.39, HBA 7, HBD 4, PSA 137.26, QED 0.37
Compound (SMILES): N#Cc1ccccc1CSC1=NCCS1
InChIKey: CYFHXJPQXDGLAS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 234.35, ALogP 2.89, HBA 4, HBD 0, PSA 36.15, QED 0.79
Compound (SMILES): COC(=O)c1sc(-c2cccs2)cc1N
InChIKey: CFHYAXQWEYGRTM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 239.32, ALogP 2.85, HBA 5, HBD 1, PSA 52.32, QED 0.82
Compound (SMILES): CCCc1cc(-n2cnc3ccccc32)n2c(nc3ccccc32)c1C#N
InChIKey: YHGFLTACVPSCNN-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.41, ALogP 4.65, HBA 5, HBD 0, PSA 58.91, QED 0.48
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CC(NC(=O)c3ccccc3)c3ccccc3)CC2C)c1
InChIKey: FANPYBKYEYLWDK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 441.58, ALogP 4.59, HBA 3, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): O=C(O)CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: PLHJCQICLZZWLN-MDDLVQQVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.38, ALogP 1.96, HBA 6, HBD 2, PSA 108.05, QED 0.59
Compound (SMILES): COc1cccc2c(C)nc(Nc3nc(O)cc(CSc4nnc(C)s4)n3)nc12
InChIKey: SQUGJJIRURMMSN-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.52, ALogP 3.64, HBA 11, HBD 2, PSA 118.83, QED 0.44
Compound (SMILES): O=C1Nc2ccccc2C(O)(C(=O)NCc2ccco2)N1c1ccccc1
InChIKey: PNZGRMCSWXYGRE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.37, ALogP 2.79, HBA 4, HBD 3, PSA 94.81, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)c2[nH]cnc2C(=O)NCC(=O)OC(C)(C)C)c1
InChIKey: LWZBRCDSAJETHJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.4, ALogP 2.04, HBA 5, HBD 3, PSA 113.18, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3c(n2O)CCCC3=O)cc1OC
InChIKey: KNDZESRHIKMQBX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.3, ALogP 2.32, HBA 6, HBD 1, PSA 73.58, QED 0.88
Compound (SMILES): Nc1n[nH]c(SCC(=O)c2ccc(Br)s2)n1
InChIKey: HPLBTNQSASDBEB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.21, ALogP 2.19, HBA 6, HBD 2, PSA 84.66, QED 0.67
Compound (SMILES): Cc1cccc(-n2nnc(C(=O)NCc3ccccc3)c2N)c1
InChIKey: YDLRVMKJYKWIHB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.36, ALogP 2.09, HBA 5, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): CCOc1ccccc1N1CCN(C(S)=NCc2ccco2)CC1
InChIKey: HVMIMHNKJCHOSE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.47, ALogP 3.29, HBA 4, HBD 1, PSA 41.21, QED 0.51