lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCC(C)C)sc3nc12
InChIKey: VBOOWEPYXWAHBC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.4, ALogP 2.6, HBA 5, HBD 1, PSA 63.47, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc2ccc[nH]c-2n1
InChIKey: WOJHIVSVEUAZPR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 314.37, ALogP 2.65, HBA 5, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: DLXMVPWKSYZQBO-LDADJPATSA-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 395.39, ALogP 2.33, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): CCc1c(C)c2ccc(O)c(CN3CCN(c4ccc(F)cc4)CC3)c2oc1=O
InChIKey: LFEDNUZCZMMIRE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.46, ALogP 3.83, HBA 5, HBD 1, PSA 56.92, QED 0.68
Compound (SMILES): O=C1N=C2SCCN2/C1=C\c1ccc(Cl)cc1
InChIKey: IWSSVBLSEOKVMQ-YFHOEESVSA-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 264.74, ALogP 2.63, HBA 3, HBD 0, PSA 32.67, QED 0.73
Compound (SMILES): CCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl
InChIKey: DHFQKVSVLPOKNY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.98, ALogP 4.12, HBA 6, HBD 0, PSA 55.2, QED 0.43
Compound (SMILES): CCOC(=O)c1c(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)sc2c1CCCC2
InChIKey: HDTWCJZIXOARPC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.55, ALogP 3.93, HBA 7, HBD 1, PSA 100.98, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1Cl
InChIKey: PUJYVNLIZDOLCR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 423.92, ALogP 2.46, HBA 5, HBD 1, PSA 88.6, QED 0.77
Compound (SMILES): COc1ccc(C(=O)COC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: RBUCWWSWITZUDG-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 425.53, ALogP 3.63, HBA 5, HBD 0, PSA 72.91, QED 0.51
Compound (SMILES): Cc1cc(C)nc(N2CCC(C(=O)NCc3cccc(C(F)(F)F)c3)CC2)n1
InChIKey: KZCIEFIEJTUPMA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.43, ALogP 3.65, HBA 4, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): Cc1c(C(=O)N2CCCC2)sc(NC(=O)c2cccs2)c1C#N
InChIKey: DZDPQHJIWDVCEG-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.45, ALogP 3.48, HBA 5, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): Cc1cc(/C=C2\SC(=O)N(C)C2=O)c(C)n1-c1ccc(O)cc1
InChIKey: OUGARNCYKMSHLW-DHDCSXOGSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 328.39, ALogP 3.47, HBA 5, HBD 1, PSA 62.54, QED 0.86
Compound (SMILES): Oc1ncnc2scc(-c3ccccc3)c12
InChIKey: OLGMRBGIXZANNV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 228.28, ALogP 3.06, HBA 4, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): COC(=O)c1ccc(NC(=O)Cn2nc(SC)n(N)c2=S)cc1
InChIKey: KMCFQNUVXZAARO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.43, ALogP 1.28, HBA 9, HBD 2, PSA 104.17, QED 0.36
Compound (SMILES): Cc1cccc(C)c1OCC(O)Cn1c2ccccc2c2ccccc21
InChIKey: VRAVGONSKLKQHA-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 345.44, ALogP 4.85, HBA 3, HBD 1, PSA 34.39, QED 0.56
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: OQZMZGWBWWGLHT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.9, ALogP 5.4, HBA 3, HBD 0, PSA 46.34, QED 0.59
Compound (SMILES): Cl.Oc1ccccc1CNCc1ccccc1
InChIKey: DJBQZBKIXNAJCP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 213.28, ALogP 2.68, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CCC(C)(C)c1ccc(Oc2cccc(C(=O)O)c2)cc1
InChIKey: JFXXHIZGJDHSSF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 284.36, ALogP 4.86, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): COC(=O)C[C@H]1c2ccccc2C2=C(C[C@@H](C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)N1C(=O)OC
InChIKey: GKDCPXQLSLEVQI-CSPSMCJWSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 474.51, ALogP 3.93, HBA 6, HBD 0, PSA 93.22, QED 0.49
Compound (SMILES): CCOC(=O)C1CCCCN1Cc1ccc(C(F)(F)F)cc1
InChIKey: VRZANDREJGEGFC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.34, ALogP 3.62, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Clc1ccc2nc(-c3ccc(Br)o3)c(Nc3ccc4c(c3)OCCO4)n2c1
InChIKey: OKBVZQUWKRFCLM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.69, ALogP 5.53, HBA 6, HBD 1, PSA 60.93, QED 0.45
Compound (SMILES): Cc1sc2nc(SCC(=O)NCc3cccs3)nc(O)c2c1C
InChIKey: YAKLAYOXTRFHDB-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 365.51, ALogP 3.48, HBA 7, HBD 2, PSA 75.11, QED 0.53
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCCC4)c1
InChIKey: XAPYQNVFWJJZMH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 384.5, ALogP 4.64, HBA 3, HBD 2, PSA 71.19, QED 0.69
Compound (SMILES): Cc1cnc(CNC(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)cn1
InChIKey: WFVUQSJTFJLWGP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.34, ALogP 3.3, HBA 6, HBD 1, PSA 90.14, QED 0.69
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)c2ccco2)cc1
InChIKey: YVOZBHZIECSAFS-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 289.29, ALogP 2.23, HBA 4, HBD 2, PSA 88.77, QED 0.85
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1=C(C)C
InChIKey: ZSQBZSXNYJOIQD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 214.27, ALogP 2.75, HBA 2, HBD 0, PSA 32.67, QED 0.66
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)Nc2ccc(C(C)=O)cc2)c1
InChIKey: ZPSOZTMPLUSOJK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.34, ALogP 3.49, HBA 3, HBD 3, PSA 87.3, QED 0.76
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)Nc1cccc(C(=O)N2CCCCC2)c1
InChIKey: DUFGBXZQCBTAOV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.43, ALogP 2.77, HBA 3, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): Cc1cc2ccccn2c1C(=S)NC(=O)c1ccccc1
InChIKey: BHOBISIBABIPEN-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 294.38, ALogP 3.35, HBA 3, HBD 1, PSA 33.51, QED 0.74
Compound (SMILES): CCCCCCN1C(=O)/C(=C/Nc2ccccc2N2CCOCC2)C(=O)NC1=S
InChIKey: ZGNXAKPEOWTHEV-FOCLMDBBSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 416.55, ALogP 2.64, HBA 6, HBD 2, PSA 73.91, QED 0.29
Compound (SMILES): CC(=O)N(C)C1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCCC1
InChIKey: SAPYCNPRUDXFCN-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 420.9, ALogP 3.21, HBA 7, HBD 1, PSA 102.24, QED 0.77
Compound (SMILES): O=C(O)c1nn(CC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=O)c2ccccc12
InChIKey: YOWQUTRMUVEAAO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495.85, ALogP 2.51, HBA 7, HBD 1, PSA 108.63, QED 0.59
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc(C(=O)c2cc(Br)ccc2O)coc1=N
InChIKey: VMKUPRRSHCEROW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.28, ALogP 4.11, HBA 6, HBD 3, PSA 112.62, QED 0.48
Compound (SMILES): COc1ccc2nc(N=C(N)N=C(S)Nc3ccccc3)nc(C)c2c1
InChIKey: LYDVRAYUQDGZOH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 366.45, ALogP 3.29, HBA 4, HBD 3, PSA 97.78, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)cc1
InChIKey: DFLZHENBZIJGNQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 450.48, ALogP 3.91, HBA 8, HBD 2, PSA 111.67, QED 0.45
Compound (SMILES): CCc1ccc2[nH]c3nc(SCc4nnc(-c5ccc(C)cc5)o4)nnc3c2c1
InChIKey: RYIZJQBSYSTVIN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.48, ALogP 4.72, HBA 7, HBD 1, PSA 93.38, QED 0.43
Compound (SMILES): CCCOc1ccccc1N=C(NC(=O)Nc1ccc(Cl)cc1)Nc1nc(C)cc(C)n1
InChIKey: RXJHIMCADRJSSR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.95, ALogP 5.46, HBA 5, HBD 3, PSA 100.53, QED 0.34
Compound (SMILES): O=S(=O)(NCc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)nc1
InChIKey: CPTJPAGKPZWWRG-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 402.3, ALogP 2.7, HBA 5, HBD 1, PSA 71.53, QED 0.83
Compound (SMILES): CC1CCN(CC(O)COc2ccc(F)cc2)CC1
InChIKey: IBDZWWPLDGLSNK-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 267.34, ALogP 2.3, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CCCNC(=O)COC(=O)c1ccccc1C(=O)N(C)C1CCCCC1
InChIKey: CMOYRQWQCXXTPW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.45, ALogP 2.77, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)OC(C)C)c(N)c12
InChIKey: DQWUCWCHBLUYSS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 294.38, ALogP 2.9, HBA 6, HBD 1, PSA 74.44, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)N2CC3CCCN3c3ccccc32)c(C)c1
InChIKey: AIGCXDXMCWAFEO-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 321.42, ALogP 4.32, HBA 2, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): COc1ccc(CCN2CC(C(=O)NCCc3ccccc3C(F)(F)F)CCC2=O)cc1
InChIKey: PYUKJNYKXDNVIC-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 448.49, ALogP 3.85, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): Cc1ccccc1C(=O)c1cccn1CC(=O)NCCC1=CCCCC1
InChIKey: XLUHKCNUSWBTFP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.46, ALogP 4.03, HBA 3, HBD 1, PSA 51.1, QED 0.61
Compound (SMILES): COc1cccc(OCC(O)CN2CCC(C)CC2)c1.Cl
InChIKey: CARTYJQQZYANDK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 279.38, ALogP 2.17, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): Cc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1
InChIKey: PAVFZHQKPLSKPC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 320.37, ALogP 1.93, HBA 6, HBD 1, PSA 88.33, QED 0.93
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1)N1CCCCC1
InChIKey: YCORKKHJQNXHMJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 393.51, ALogP 1.6, HBA 4, HBD 1, PSA 86.79, QED 0.82
Compound (SMILES): COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)o1
InChIKey: KARBKLYQCVTGCD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 428.47, ALogP 2.78, HBA 7, HBD 1, PSA 114.63, QED 0.64
Compound (SMILES): CCc1ccc2nc(O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1
InChIKey: QHZVBMXEUDRGPR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.58, ALogP 4.54, HBA 9, HBD 1, PSA 98.42, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1OC
InChIKey: USHNPSRKUUDNSK-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 326.4, ALogP 2.7, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(COc4ccccc4)s3)CC2)cc1
InChIKey: SAGLGQADKTYZEO-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 472.59, ALogP 3.46, HBA 7, HBD 1, PSA 101.49, QED 0.57
Compound (SMILES): CC1CC2=C(N=C(S)NC2c2ccccc2F)/C(=C/c2ccccc2F)C1
InChIKey: PADDBNBWCSSZHO-NTCAYCPXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.48, ALogP 5.66, HBA 2, HBD 2, PSA 24.39, QED 0.64
Compound (SMILES): COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(C)cc3)cc12
InChIKey: KGAHMOYWLJEBNI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 464.5, ALogP 4.27, HBA 7, HBD 0, PSA 106.78, QED 0.41
Compound (SMILES): Cc1ccc(-c2nnc3ccccc3c2C(=O)Nc2ccccc2F)cc1
InChIKey: BQIGKFDHCDKGJT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.39, ALogP 5, HBA 3, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NCc1ccco1
InChIKey: CAXMRHXEZIZOER-BEFAXECRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.5, ALogP 2.76, HBA 5, HBD 2, PSA 100.88, QED 0.76
Compound (SMILES): O=C(NCCc1cccs1)C1CCC(=O)N(CCc2cccc(F)c2)C1
InChIKey: DFHCTROSBTYOHP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.48, ALogP 3.03, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): COc1ccc(C(=O)NC(C)CCc2ccccc2)c(O)c1
InChIKey: RHEHPKQKXHMIOS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.37, ALogP 3.15, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(c2nc(O)c3nnn(Cc4c(F)cccc4Cl)c3n2)CC1
InChIKey: YVXSZIAAMMFAEN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 561, ALogP 3.11, HBA 10, HBD 1, PSA 132.56, QED 0.39
Compound (SMILES): Cc1ccc(CN2CC(C(=O)NCCCSc3ccccc3)CC2=O)cc1
InChIKey: YCJUPOKCVSMOPD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.53, ALogP 3.64, HBA 3, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): CCOC(=O)NNc1ccccc1
InChIKey: NLKPMUCEBRRUOK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 180.21, ALogP 1.76, HBA 3, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): COc1cccc(CS(=O)(=O)c2nnnn2CC(C)C)c1
InChIKey: LXLRUHKZCKCCAJ-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 310.38, ALogP 1.31, HBA 7, HBD 0, PSA 86.97, QED 0.8
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc(-c4cnc(C5CC5)o4)cc3)CC2)c1
InChIKey: ZVNXMWNKOPAONW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.57, ALogP 4.35, HBA 5, HBD 0, PSA 66.65, QED 0.59
Compound (SMILES): COc1cccc(CNc2ccc3c(c2)nc(C)n3C)c1OC
InChIKey: ABPPZBWHTXZLOV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.39, ALogP 3.51, HBA 5, HBD 1, PSA 48.31, QED 0.78
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c(C)c1
InChIKey: HLOSOENDGHVMBD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 398.49, ALogP 2.42, HBA 7, HBD 3, PSA 114.93, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nccc2-c2c(-c3ccccc3)noc2C)cc1
InChIKey: XFUBAMRHINDIFQ-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen for the probe development effort to identify selective agonists of the Transient Receptor Potential Channels 3 (TRPML3): fluorescence-based cell-based dose response assay for TRPN1 agonists. (Class of assay: confirmatory) [Related pubchem assays: 1682 (Dose Response Counterscreen (TRPN1 agonists, 3X EC50)), 1526 (Confirmation Assay (TRPML3 agonists, 3X %ACT)), 1562 (Dose Response (TRPML3 agonists, 3X EC50)), 1809 (Summary (TRPML3 agonists)), 1525 (Counterscreen Assay (TRPN1 agonists, 3X%ACT)), 1424 (Primary Assay (TRPML3 agonists, 1X%ACT)), 1448 (Counterscreen Assay (TRPN1 agonists, 1X%ACT))]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 379.44, ALogP 4.06, HBA 6, HBD 0, PSA 77.99, QED 0.53
Compound (SMILES): COC(=O)c1ccc(CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)o1
InChIKey: ITNDJQAYAQIRCS-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.39, ALogP 1.01, HBA 10, HBD 0, PSA 109.22, QED 0.38
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1cccnc1Cl
InChIKey: LQUACKKLEDTOBJ-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 379.76, ALogP 2.84, HBA 7, HBD 1, PSA 120.66, QED 0.35
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCc1ccccn1
InChIKey: SVRRWFHFTWOPKQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 552.63, ALogP 5.72, HBA 8, HBD 0, PSA 98.94, QED 0.23
Compound (SMILES): CCn1ncc(Br)c1C(=O)Nc1sc2c(c1C(=O)OC)CCC2
InChIKey: ZIXWTCDUSCPCSP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 398.28, ALogP 3.25, HBA 6, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)C1=O
InChIKey: DSJPZGLFJLNLSH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 415.37, ALogP 2.3, HBA 5, HBD 2, PSA 104.81, QED 0.53
Compound (SMILES): CC(C)(C)c1ccccc1NC(=O)c1cccnc1
InChIKey: AEENEVNHEYYRQC-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 254.33, ALogP 3.63, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(CC)on2)C1
InChIKey: GLDIMHYDOBYBLK-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 404.89, ALogP 3.92, HBA 5, HBD 0, PSA 72.64, QED 0.68
Compound (SMILES): CN1CC(=O)N(CCOc2ccccc2)C1=O
InChIKey: IHWLAMZKBHJUTI-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 pre-incubated for 30 mins before PED6 fluorogenic substrate
Measurement: IC50 = 1000000 nM (pChEMBL 3)
Descriptors: MW 234.25, ALogP 0.96, HBA 3, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): Cc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Cl)cc3)o2)cc1
InChIKey: WNSKAVRCMXOHCP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 417.91, ALogP 4.19, HBA 4, HBD 1, PSA 76.38, QED 0.62
Compound (SMILES): Cc1cc(C(=O)N(C2CCCCC2)C2CCCCC2)no1
InChIKey: ACAPZKCRDPYIJW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.41, ALogP 4.09, HBA 3, HBD 0, PSA 46.34, QED 0.84
Compound (SMILES): O=C(O)c1cccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)c1
InChIKey: CSKUWLYZOBZIIE-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.34, ALogP 3.44, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): CNCCCOc1ccc(C(C)(C)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: PMXMNVOORAYUAL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.42, ALogP 4, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(N(C)Cc3ccco3)c2c1
InChIKey: ZSIIVCZRLGNNHQ-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.38, ALogP 4.13, HBA 6, HBD 0, PSA 68.19, QED 0.56
Compound (SMILES): O=C(O)COCc1nc2ccccc2[nH]1
InChIKey: QQCDVGPTWGIYAK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 206.2, ALogP 1.16, HBA 3, HBD 2, PSA 75.21, QED 0.79
Compound (SMILES): Cn1c(COc2ccccc2)nnc1SCc1nc2ccccc2[nH]1
InChIKey: RCHCIWPGEBKJNV-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 351.44, ALogP 3.56, HBA 6, HBD 1, PSA 68.62, QED 0.54
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2c(C)ccc3nsnc23)ccc1F
InChIKey: IBMREOWQCODKPN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.4, ALogP 3.25, HBA 5, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): CC1=NOC(=O)/C1=C/c1ccc2c(c1)OCO2
InChIKey: YQZOINRTUOVWGH-RUDMXATFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 231.21, ALogP 1.73, HBA 5, HBD 0, PSA 57.12, QED 0.55
Compound (SMILES): N#C/C(=C(\O)Cc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: PGVUSPKHZGDORP-DTQAZKPQSA-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 275.31, ALogP 3.6, HBA 3, HBD 2, PSA 72.7, QED 0.57
Compound (SMILES): COc1ccc(C2c3c(noc3C)CC(C)(O)C2C(C)=O)cc1
InChIKey: GLADHIRRYCIFRN-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 315.37, ALogP 2.64, HBA 5, HBD 1, PSA 72.56, QED 0.94
Compound (SMILES): CCOC(=O)c1ccc(COC(=O)CCc2nc3ccccc3nc2O)o1
InChIKey: SGTQUPZGIHJJBN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.36, ALogP 2.78, HBA 8, HBD 1, PSA 111.75, QED 0.63
Compound (SMILES): Cc1ccccc1CNC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1cccs1
InChIKey: RJPRXZLRMPUPMO-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.59, ALogP 3.07, HBA 6, HBD 2, PSA 92.34, QED 0.54
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)c1ccccc1S2
InChIKey: HLYBVNMWHGALAO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 547.01, ALogP 6.45, HBA 5, HBD 1, PSA 67.87, QED 0.31
Compound (SMILES): Cc1cccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-]
InChIKey: HWXGAINLWSCGIC-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 363.4, ALogP 1.52, HBA 5, HBD 2, PSA 132.4, QED 0.59
Compound (SMILES): Cc1cc2cc3c(O)nc(O)nc3nc2cc1C
InChIKey: FSOQDJAHSRUDCZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 241.25, ALogP 2.21, HBA 5, HBD 2, PSA 79.13, QED 0.59