lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C=N\NC(=O)CC(=O)NCCc2ccccc2)cc1
InChIKey: UUGOMZCDYAQXSI-STZFKDTASA-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 323.4, ALogP 2.19, HBA 3, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): C(=N/c1c(-c2ccccc2)nc2n1CCS2)\c1ccccc1
InChIKey: NCZYUPSBSUTUAH-CPNJWEJPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.41, ALogP 4.41, HBA 4, HBD 0, PSA 30.18, QED 0.67
Compound (SMILES): COc1cc(C(=O)/N=C2\SC3CS(=O)(=O)CC3N2c2ccccc2)cc(OC)c1OC
InChIKey: GLATYXOWIBGSTD-DQRAZIAOSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 462.55, ALogP 2.63, HBA 7, HBD 0, PSA 94.5, QED 0.67
Compound (SMILES): COc1ccc(C2CC(=O)C(/C=N/CCN3CCNCC3)=C(O)C2)cc1OC
InChIKey: ISHFEKGONXIUQU-OEAKJJBVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 387.48, ALogP 1.94, HBA 7, HBD 2, PSA 83.39, QED 0.7
Compound (SMILES): Oc1ccc(Br)cc1/C=N/Nc1ncc(-c2ccccc2)cn1
InChIKey: NJQDSAXXNJUAOZ-SRZZPIQSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.22, ALogP 4.06, HBA 5, HBD 2, PSA 70.4, QED 0.54
Compound (SMILES): COc1ccc(/C=N/c2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c(O)c1
InChIKey: ILZNBVVKQJQTCX-DHRITJCHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.51, ALogP 4.64, HBA 6, HBD 1, PSA 68.85, QED 0.63
Compound (SMILES): C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)COc1ccccc1
InChIKey: NXFHIXQPXWMUAT-HYARGMPZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.4, ALogP 2.36, HBA 6, HBD 2, PSA 98.25, QED 0.56
Compound (SMILES): COC(=O)N/N=C/c1ccccc1OCc1ccccc1
InChIKey: AIGOQORBXRPQQY-GZTJUZNOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.31, ALogP 2.96, HBA 4, HBD 1, PSA 59.92, QED 0.68
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/c2ccc(C)o2)cc1
InChIKey: NWRCGGPGEWHCSF-CXUHLZMHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.37, ALogP 3.33, HBA 6, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): C/C(=N\Nc1ccc(Cl)cc1)c1ccccn1.Cl
InChIKey: YCCXFPJUPRNBBU-QFHYWFJHSA-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 245.71, ALogP 3.57, HBA 3, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)Nc1ccc(Br)c(Cl)c1
InChIKey: WMPVKBOHGIMWOY-PKNBQFBNSA-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 350.64, ALogP 5.3, HBA 2, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): O=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1ccccc1F
InChIKey: MMYKEPYJVYXYNX-OEAKJJBVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 410.47, ALogP 3.55, HBA 6, HBD 1, PSA 66.82, QED 0.52
Compound (SMILES): Cc1cc(C)cc(NC(=O)CN2CCN(CCNC=C3C(=O)CC(C)(C)CC3=O)CC2)c1
InChIKey: RFZYNRCVJIBQOW-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 440.59, ALogP 2.29, HBA 6, HBD 2, PSA 81.75, QED 0.38
Compound (SMILES): Fc1c(F)c(F)c(/N=C/c2ccc3ncccc3c2)c(F)c1F
InChIKey: UJWMOBOEDPBFRG-HCGXMYGOSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.24, ALogP 4.68, HBA 2, HBD 0, PSA 25.25, QED 0.29
Compound (SMILES): CCOC(=O)C1(C/C(C)=N/NC(N)=O)CC(C)(C)OC1=O
InChIKey: MHNZCEINHSKBOX-OVCLIPMQSA-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 299.33, ALogP 0.7, HBA 6, HBD 2, PSA 120.08, QED 0.33
Compound (SMILES): COc1ccc(/C=N/n2cnc3c4cc(Br)ccc4nc-3c2O)cc1CN1CCOCC1
InChIKey: OUTQVWPKCYYSKO-RPPGKUMJSA-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 496.37, ALogP 3.73, HBA 8, HBD 1, PSA 85, QED 0.42
Compound (SMILES): COc1ccccc1CN1/C(=N/C(=O)CCC2CCCC2)SC2CS(=O)(=O)CC21
InChIKey: YXURCQSWPOBDNR-DQRAZIAOSA-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 436.6, ALogP 3.26, HBA 5, HBD 0, PSA 76.04, QED 0.68
Compound (SMILES): COc1cc(/C=N/NC(=O)C(C)Nc2nnc(O)nc2O)ccc1O
InChIKey: IIWPZYQPHFVQGM-GIDUJCDVSA-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 348.32, ALogP -0.05, HBA 10, HBD 5, PSA 162.08, QED 0.36
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)CCC1CCCC1
InChIKey: AKHWRUKHYBCMRX-ZRDIBKRKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.32, ALogP 1.83, HBA 5, HBD 1, PSA 93.18, QED 0.45
Compound (SMILES): CC1=NNC(=O)C1CCC(=O)N/N=C/c1ccc(Cl)cc1
InChIKey: STZQWDIRGLFPHN-LZYBPNLTSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 52570 nM (pChEMBL 4.28000020980835)
Descriptors: MW 306.75, ALogP 1.69, HBA 4, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): C/C(=N\O)C(=O)NCc1ccncc1
InChIKey: GNICYWBQFNWTEP-KPKJPENVSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 193.21, ALogP 0.55, HBA 4, HBD 2, PSA 74.58, QED 0.42
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc(Br)s1
InChIKey: FIIBEFFHKUUWKK-LZYBPNLTSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 357.66, ALogP 4.32, HBA 3, HBD 1, PSA 41.46, QED 0.64
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccc(=O)n(C)c1
InChIKey: DRUGRKVPYBMKLQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 285.3, ALogP 1.16, HBA 5, HBD 1, PSA 72.69, QED 0.68
Compound (SMILES): O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N/N=C/c1ccccc1Cl
InChIKey: KRJBUTNEBSOVTL-YDZHTSKRSA-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 448.93, ALogP 2, HBA 5, HBD 2, PSA 107.94, QED 0.5
Compound (SMILES): Cc1cc2ncn(/N=C/c3cc(Br)ccc3O)c2cc1C
InChIKey: MHDXWASTPAMUPA-UFWORHAWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.21, ALogP 4, HBA 4, HBD 1, PSA 50.41, QED 0.71
Compound (SMILES): Cn1/c(=N\C(=O)CS(=O)(=O)c2ccccc2)sc2ccccc21
InChIKey: FYHRZKDFKARWFY-WUKNDPDISA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.43, ALogP 2.14, HBA 5, HBD 0, PSA 68.5, QED 0.73
Compound (SMILES): CC/C(=N/C)C1=C(O)CC(c2ccccc2)CC1=O
InChIKey: OMUGXUSQVQVDRI-LGMDPLHJSA-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 257.33, ALogP 3.43, HBA 3, HBD 1, PSA 49.66, QED 0.84
Compound (SMILES): C(=N/Nc1nc2ccccc2s1)\c1ccco1
InChIKey: ZBHZRCBFWSEHBP-MDWZMJQESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 243.29, ALogP 3.34, HBA 5, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): Cc1ccc(Nc2cc(=O)oc3ccccc23)c(C)c1
InChIKey: MBBFCIIEPBBDQP-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 265.31, ALogP 4.15, HBA 3, HBD 1, PSA 42.24, QED 0.71
Compound (SMILES): COc1ccccc1C(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1
InChIKey: NXPJPYRNLGUSOF-MZJWZYIUSA-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 496.36, ALogP 3.92, HBA 5, HBD 2, PSA 89.02, QED 0.35
Compound (SMILES): CCCc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)cc1
InChIKey: IDYHASQPWOAFAP-WQRHYEAKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.41, ALogP 2.68, HBA 5, HBD 1, PSA 76.99, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)O/N=C/c2c(C(F)(F)F)nn(C)c2Sc2ccc(Cl)cc2)cc1
InChIKey: SMERRBPSVMFUJP-OPEKNORGSA-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 453.87, ALogP 5.74, HBA 6, HBD 0, PSA 56.48, QED 0.28
Compound (SMILES): C=CCO/N=C(/C)c1ccc(Oc2cnccn2)cc1
InChIKey: SNDIVMYPRAHUNP-PDGQHHTCSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 269.3, ALogP 3.2, HBA 5, HBD 0, PSA 56.6, QED 0.35
Compound (SMILES): CCOC(=O)c1c(/N=C/c2cc(C)ccc2O)sc2c1CCN(C)C2
InChIKey: JYALPUJRYLTSNO-KEBDBYFISA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.46, ALogP 3.68, HBA 6, HBD 1, PSA 62.13, QED 0.67
Compound (SMILES): C/C(CC(=O)Nc1ccccn1)=N\NC(=O)C(=O)Nc1cccc(Cl)c1C
InChIKey: KPUYNVYGIPXASJ-FOKLQQMPSA-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 387.83, ALogP 2.5, HBA 5, HBD 3, PSA 112.55, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)/C(=N/O)CCS2
InChIKey: CDDXVJKMORSSTJ-PKNBQFBNSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 193.27, ALogP 2.67, HBA 3, HBD 1, PSA 32.59, QED 0.51
Compound (SMILES): CCOC(=O)/C(C#N)=C/N=c1/ccc(C)cn1C
InChIKey: KHZWEPGFJACMBA-QUHNVXOFSA-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 245.28, ALogP 1.2, HBA 5, HBD 0, PSA 67.38, QED 0.46
Compound (SMILES): COc1ccc(C2CC(=O)C=C(NC3CCCC3)C2)cc1
InChIKey: JKWBWAWYXROHOO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 285.39, ALogP 3.56, HBA 3, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CCCCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1
InChIKey: WTXIOUFQKMHTAM-VULFUBBASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.61, ALogP 4.24, HBA 5, HBD 3, PSA 83.98, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2cccnc2)cc1
InChIKey: FKKKKIKMPVFUKH-MHWRWJLKSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.36, ALogP 1.35, HBA 5, HBD 2, PSA 100.52, QED 0.64
Compound (SMILES): O/N=C/c1ccn(-c2ccc(Br)cc2)c1
InChIKey: JOABHPBLGYAXBE-NTUHNPAUSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67539 nM (pChEMBL 4.170000076293945)
Descriptors: MW 265.11, ALogP 3.05, HBA 3, HBD 1, PSA 37.52, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=O)C2CCCC2)cc1
InChIKey: DWAPMRQVZWYBJR-LDADJPATSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.39, ALogP 3.62, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(F)cc1
InChIKey: PZDUQHZQWYHABI-FYJGNVAPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.34, ALogP 3.67, HBA 2, HBD 1, PSA 41.46, QED 0.58
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)/C=N/O
InChIKey: IHRNYCWVHDGNFY-VZUCSPMQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 212.64, ALogP 2.05, HBA 3, HBD 2, PSA 61.69, QED 0.45
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)cc1
InChIKey: GYKGGCCJHKBXRG-KEBDBYFISA-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 307.36, ALogP 2.39, HBA 4, HBD 2, PSA 73.38, QED 0.57
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(OC(F)(F)C(F)F)c2)cc1O
InChIKey: JIQIBUZKAGHGBJ-LSFURLLWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.3, ALogP 3.4, HBA 5, HBD 2, PSA 80.15, QED 0.43
Compound (SMILES): COc1cccc(OCCn2c(C)c(/C=N/n3cnnc3)c3ccccc32)c1
InChIKey: KPSORQUNWGSRHJ-ZMOGYAJESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.43, ALogP 3.51, HBA 7, HBD 0, PSA 66.46, QED 0.46
Compound (SMILES): O=C(N/N=C1\CCSC1)c1cc(Cl)ccc1O
InChIKey: MQRCYSCXVONNIK-MDWZMJQESA-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 270.74, ALogP 2.27, HBA 4, HBD 2, PSA 61.69, QED 0.81
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2ccccc2Br)cc1)Nc1ccccc1
InChIKey: RXQHFLZBQNJJLZ-ZVHZXABRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 452.31, ALogP 4.23, HBA 4, HBD 2, PSA 79.79, QED 0.42
Compound (SMILES): CCn1nc(C)c(/C=N\NC(=O)c2cccc(OC)c2)c1C
InChIKey: YPMYAACWUFNTEB-YVLHZVERSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 300.36, ALogP 2.29, HBA 5, HBD 1, PSA 68.51, QED 0.68
Compound (SMILES): CCOC(=O)/C(=N\O)C(=O)C1CCN(C(=O)OCC)CC1
InChIKey: YIRSUNKEDVPHHO-UVTDQMKNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.31, ALogP 0.82, HBA 7, HBD 1, PSA 105.5, QED 0.26
Compound (SMILES): COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(OC)c1OC
InChIKey: FOBSCGHEQXEELX-HYARGMPZSA-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 427.51, ALogP 2.54, HBA 10, HBD 1, PSA 97.23, QED 0.5
Compound (SMILES): Cc1cc(O)ccc1NC1=CC(=O)CC(C)(C)C1
InChIKey: FHYOYRGPXCHVBV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 245.32, ALogP 3.39, HBA 3, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): Cc1cc(-c2ccccc2)nc(N/N=C/c2cccnc2)n1
InChIKey: BEJMVOUEFRZVNC-XDHOZWIPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 289.34, ALogP 3.29, HBA 5, HBD 1, PSA 63.06, QED 0.59
Compound (SMILES): COC(=O)c1c(C)[nH]c(/C=N/c2ccc(OC)cc2)c1C
InChIKey: AGBSPXZPJQZDKG-RQZCQDPDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.33, ALogP 3.18, HBA 4, HBD 1, PSA 63.68, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)/N=C/C=C/c2ccccc2)cc1
InChIKey: HKBWIDLNEVXLTK-RZZDJWKDSA-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 314.41, ALogP 3.31, HBA 3, HBD 0, PSA 49.74, QED 0.63
Compound (SMILES): CC(/C=N/NC(=O)Cn1nccc1C)=C\c1ccc(C(C)C)cc1
InChIKey: YYZNCNDYTLKJTQ-KFURHSOJSA-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 324.43, ALogP 3.52, HBA 4, HBD 1, PSA 59.28, QED 0.65
Compound (SMILES): Clc1ccc(-c2ccc(/C=N/Nc3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1
InChIKey: CKBQHMOUKQZWHR-PCLIKHOPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 468.95, ALogP 3.51, HBA 9, HBD 1, PSA 88.25, QED 0.43
Compound (SMILES): COc1ccc(/N=C2\SC(C(=O)O)CC(=O)N2C)cc1
InChIKey: SHHMYICJNAACAQ-YPKPFQOOSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.33, ALogP 1.73, HBA 5, HBD 1, PSA 79.2, QED 0.92
Compound (SMILES): N#Cc1c(O)ncc(/C=N/NCCO)c1Nc1ccccc1
InChIKey: GGXUKRVRWNTSSP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.32, ALogP 1.32, HBA 7, HBD 4, PSA 113.56, QED 0.36
Compound (SMILES): O=C(CC(=O)N/N=C\c1c(Cl)cccc1Cl)NCc1ccccc1
InChIKey: SONVDDIOMCJVPA-NHDPSOOVSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 364.23, ALogP 3.15, HBA 3, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): Cl.Oc1ccc(Cl)cc1CNCc1ccncc1
InChIKey: TUUAJCCQGXDHAU-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 248.71, ALogP 2.73, HBA 3, HBD 2, PSA 45.15, QED 0.87
Compound (SMILES): CCOc1ccc(/N=C(\C)C2=C(O)c3ccccc3C2=O)cc1
InChIKey: BFADEVVRIHTTJH-UDWIEESQSA-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 307.35, ALogP 4.34, HBA 4, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): C=C(C)C1CC=C(C)/C(=N/NC(=O)c2ccccc2[N+](=O)[O-])C1
InChIKey: OEDXRDCKAVHCBS-OBGWFSINSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.36, ALogP 3.61, HBA 4, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NS(=O)(=O)c1ccc(Br)cc1
InChIKey: FUFXTVDTKNXZAT-RGVLZGJSSA-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 453.75, ALogP 3.91, HBA 5, HBD 1, PSA 76.35, QED 0.47
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Cn2nc(C)c(Br)c2C)o1
InChIKey: PGLCIZFGGGNUGT-GIDUJCDVSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.19, ALogP 2.31, HBA 5, HBD 1, PSA 72.42, QED 0.69
Compound (SMILES): CCNC(=S)N/N=C/c1ccc(OCCOc2ccccc2C)cc1
InChIKey: IVIVPEGOSRUGDT-KGENOOAVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.48, ALogP 3.27, HBA 4, HBD 2, PSA 54.88, QED 0.33
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Cn2nnc(N)n2)cc1
InChIKey: DJJRFLOADJDNOP-AWNIVKPZSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.27, ALogP -0.29, HBA 7, HBD 2, PSA 111.08, QED 0.58
Compound (SMILES): COc1ccc(C)c2s/c(=N\C(=O)c3ccccc3)n(C)c12
InChIKey: HYFLCTRQSIZHPA-ZCXUNETKSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 312.39, ALogP 3.3, HBA 4, HBD 0, PSA 43.59, QED 0.73
Compound (SMILES): Cc1ccccc1/N=c1\cc(O)oc2ccccc12
InChIKey: KETFDVIBZCVBPX-SAPNQHFASA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 251.29, ALogP 3.68, HBA 3, HBD 1, PSA 45.73, QED 0.72
Compound (SMILES): CCO/C(O)=C(/C(=O)Nc1ccccc1Cl)C1=NC(C)(C)Cc2ccccc21
InChIKey: PDGSHVHJZOTLHO-DYTRJAOYSA-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 398.89, ALogP 4.91, HBA 4, HBD 2, PSA 70.92, QED 0.55
Compound (SMILES): C/N=C1\S/C(=C\c2ccc(N3CCOCC3)c(F)c2)C(=O)N1C
InChIKey: NPTDQXSUQZRHQJ-FEGCFHEDSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.4, ALogP 2.19, HBA 5, HBD 0, PSA 45.14, QED 0.78
Compound (SMILES): C/C(CCC(=O)OC[C@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N\OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIKey: LGBVZRMZELLLTD-YVAJAGOTSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 635.71, ALogP 3.43, HBA 11, HBD 2, PSA 134.5, QED 0.12
Compound (SMILES): CCOc1ccc(NC(C)C(=O)N/N=C/c2cccs2)cc1
InChIKey: STZIXQAAMLVDHQ-GZTJUZNOSA-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 317.41, ALogP 3.1, HBA 5, HBD 2, PSA 62.72, QED 0.61
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: CFAHHVLAVLQUGX-JFLMPSFJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.47, ALogP 4.79, HBA 6, HBD 1, PSA 82.04, QED 0.34
Compound (SMILES): CCCCCC(=O)N/N=C/c1ccc(N(C)C)cc1
InChIKey: IASOTHASKROFES-FOWTUZBSSA-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 261.37, ALogP 2.78, HBA 3, HBD 1, PSA 44.7, QED 0.47
Compound (SMILES): C(=N/N1CCN(Cc2ccccc2)CC1)\c1ccc(-c2ccccc2)cc1
InChIKey: IXFVKBVTWWQIMO-NCELDCMTSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.49, ALogP 4.51, HBA 3, HBD 0, PSA 18.84, QED 0.63
Compound (SMILES): COc1ccccc1/C=N/N(C(C)=O)c1nc(-c2ccc(F)cc2)cs1
InChIKey: HMGAMQSMSNRYNG-SRZZPIQSSA-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 369.42, ALogP 4.34, HBA 5, HBD 0, PSA 54.79, QED 0.5
Compound (SMILES): C(=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1)\c1cccs1
InChIKey: JMGACQFWLUTIBU-XQNSMLJCSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.5, ALogP 4.47, HBA 4, HBD 0, PSA 18.84, QED 0.64
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CC(=O)NCc2ccccc2)c1
InChIKey: CGRLHDCWGMYJIQ-FYJGNVAPSA-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 355.39, ALogP 1.86, HBA 5, HBD 2, PSA 89.02, QED 0.43
Compound (SMILES): COc1cccc(C(=O)N/N=c2\oc3c(OC)cccc3cc2C(=O)NCc2ccccc2)c1
InChIKey: RAJJYBOOYNQNRN-WCTVFOPTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.49, ALogP 3.63, HBA 6, HBD 2, PSA 102.16, QED 0.41
Compound (SMILES): N#C/C(C1=NCCCCC1)=C(\O)c1ccccc1
InChIKey: XOFDLIYIUJQTBA-FYWRMAATSA-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 240.31, ALogP 3.49, HBA 3, HBD 1, PSA 56.38, QED 0.64
Compound (SMILES): CCCNC(=O)c1ccc(C/N=c2/c(N3CCC(C(=O)OCC)CC3)c(O)c2=O)cc1
InChIKey: YBTDZPLKNYJHDR-BWAHOGKJSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 427.5, ALogP 1.65, HBA 7, HBD 2, PSA 108.3, QED 0.62
Compound (SMILES): O=C(N/N=C\c1ccc[nH]1)C1COc2ccccc2O1
InChIKey: BWZGDORJNPTUDJ-PXNMLYILSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.28, ALogP 1.3, HBA 4, HBD 2, PSA 75.71, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)OC(C)(C)C)c1ccc(-n2ccnc2)cc1
InChIKey: BSEVOARBROCQFZ-LDADJPATSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 300.36, ALogP 3.12, HBA 5, HBD 1, PSA 68.51, QED 0.7
Compound (SMILES): C/C(=N\NC(=O)CO/N=C(\C)c1cccs1)c1ccc(N)cc1
InChIKey: MMBLPPXWCVYNSA-IVGCYQQZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.41, ALogP 2.61, HBA 6, HBD 2, PSA 89.07, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)O/N=C(\c1ccccc1)c1ccncc1
InChIKey: UEOZDJBAIVSYNO-ZBJSNUHESA-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 332.36, ALogP 3.7, HBA 5, HBD 0, PSA 60.78, QED 0.41