lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1F)C1CCCC1
InChIKey: YUJYSURLTFIDHB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.25, ALogP 3.97, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COc1cccc(NS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)c1
InChIKey: OUVSHRUQLUBWDZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.37, ALogP 0.2, HBA 7, HBD 1, PSA 99.4, QED 0.86
Compound (SMILES): Cc1nccc2oc(=O)c(NC(=O)c3ccc(Cl)cc3)cc12
InChIKey: JPXMMQNVXFDWIF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.73, ALogP 3.4, HBA 4, HBD 1, PSA 72.2, QED 0.79
Compound (SMILES): Cc1cc(C)cc(NC(S)=NCc2cccnc2)c1
InChIKey: WSBQDNZHFNBKGL-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 271.39, ALogP 3.6, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): COc1ccccc1Nc1nc2ccccc2n2cnnc12
InChIKey: VWDRHDXMEZIEHL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.31, ALogP 3.03, HBA 6, HBD 1, PSA 64.34, QED 0.63
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)c1
InChIKey: YIMXZVXDSOJWRW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 473.55, ALogP 2.47, HBA 6, HBD 2, PSA 121.88, QED 0.54
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: AXYJVOCPPVHMDU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.85, ALogP 4.81, HBA 6, HBD 1, PSA 103.47, QED 0.35
Compound (SMILES): COc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2F)cc(OC)c1OC
InChIKey: RBYKXJRQYOSBSZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.33, ALogP 2.79, HBA 6, HBD 1, PSA 83.09, QED 0.74
Compound (SMILES): CC(CP(=O)(O)O)NC(=O)Cc1ccccc1
InChIKey: IHNMCYCJXXIATE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.23, ALogP 0.91, HBA 2, HBD 3, PSA 86.63, QED 0.68
Compound (SMILES): COc1cc(NC(=O)c2c(Cl)cnn2C)c(OC)cc1Cl
InChIKey: CSUMWQGUFDRUAR-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 330.17, ALogP 3, HBA 5, HBD 1, PSA 65.38, QED 0.94
Compound (SMILES): O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1ccc(F)cc1
InChIKey: PVDIVHYXIYMSED-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): COc1ccc(F)cc1COc1nc(C)nc2ccccc12
InChIKey: WEONLZFWLQLRFZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.32, ALogP 3.66, HBA 4, HBD 0, PSA 44.24, QED 0.74
Compound (SMILES): COc1ccccc1/C=C/C(=O)Oc1cccc2cccnc12.Cl
InChIKey: YOXIUSDSUILNHE-CALJPSDSSA-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 305.33, ALogP 3.86, HBA 4, HBD 0, PSA 48.42, QED 0.42
Compound (SMILES): C=CCn1c(O)c(N=Nc2ccccc2)c2ccccc21
InChIKey: WFODQKUQGRSXMX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.33, ALogP 4.95, HBA 4, HBD 1, PSA 49.88, QED 0.53
Compound (SMILES): CC(=O)Nc1c(NC(=O)CC#N)nc2c(c1O)c(=O)n(C)c(=O)n2C
InChIKey: NNHVLRIBAJWIKP-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 = 100 nM (pChEMBL 7)
Descriptors: MW 346.3, ALogP -0.85, HBA 9, HBD 3, PSA 159.11, QED 0.65
Compound (SMILES): S=C(NCC1CCCO1)N1CCN(Cc2ccccc2Cl)CC1
InChIKey: PFIKZTWOPCEMSN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.92, ALogP 2.51, HBA 3, HBD 1, PSA 27.74, QED 0.84
Compound (SMILES): COc1ccc(-c2nc(CN3CCCC(C(=O)NC4CCCC4)C3)c(C)o2)cc1
InChIKey: CMZJOHJQQJRDTH-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 397.52, ALogP 3.93, HBA 5, HBD 1, PSA 67.6, QED 0.8
Compound (SMILES): Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ccccc4)CC3)c(=O)c2c1C
InChIKey: XUQCHZXUUTUBCB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.6, ALogP 2.32, HBA 7, HBD 1, PSA 87.54, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCCc2ccccc2)n(C)c1=O
InChIKey: BWGQKEDDQMXMKG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 490.56, ALogP 1.62, HBA 9, HBD 0, PSA 98.51, QED 0.39
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N1CCCCCC1
InChIKey: ACDZWXXUBFFJME-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 282.84, ALogP 4.44, HBA 1, HBD 1, PSA 15.6, QED 0.46
Compound (SMILES): CCN(CC)CCCN(C(=O)c1ccc(OC)cc1)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: DHKXDKGYBXRXQV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.61, ALogP 5.21, HBA 6, HBD 0, PSA 54.9, QED 0.4
Compound (SMILES): CCOc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)c3C#N)C2=O)cc1
InChIKey: OHRYIVLVDUOWTP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.46, ALogP 3.39, HBA 6, HBD 0, PSA 83.29, QED 0.74
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: NPINBGSAPFBFCS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 443.45, ALogP 1.44, HBA 10, HBD 2, PSA 154.17, QED 0.31
Compound (SMILES): COc1ccccc1C(C)NCC(=O)Nc1ccccc1C(F)(F)F.O=C(O)C(=O)O
InChIKey: YCLGYDQRFPEULQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.36, ALogP 4, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nc2nc(O)cc(O)c2s1
InChIKey: QWJZBGURQRFJGO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 361.45, ALogP 3.4, HBA 7, HBD 3, PSA 95.34, QED 0.6
Compound (SMILES): CCc1ccccc1NC(=O)COC(=O)C1C2CC3OC(=O)C1C3C2
InChIKey: LWDAHNBEEPVMJF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.38, ALogP 1.93, HBA 5, HBD 1, PSA 81.7, QED 0.83
Compound (SMILES): CCCCOc1ccc(N=Nc2ccc(N)nc2N)cn1
InChIKey: WAWDOEHEAULMGC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.34, ALogP 3.24, HBA 7, HBD 2, PSA 111.77, QED 0.62
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: MPCOJMBKQVIYPL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.36, ALogP 2.52, HBA 5, HBD 1, PSA 88.37, QED 0.67
Compound (SMILES): FC(F)(F)c1cccc(Sc2cc(C(F)(F)F)nc(-c3ccccn3)n2)c1
InChIKey: ZJQRRSRTCSZKGI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.34, ALogP 5.73, HBA 4, HBD 0, PSA 38.67, QED 0.42
Compound (SMILES): CC#CCNCc1ccccc1
InChIKey: BHHGWNJOOFCIGJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 159.23, ALogP 1.8, HBA 1, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): Cn1cccc1CC(=O)NN=C(S)Nc1ccccc1Cl
InChIKey: BHZQYDYWMPPXGS-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 322.82, ALogP 2.65, HBA 3, HBD 3, PSA 58.42, QED 0.35
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)Nc3ccc(CN4CCOCC4)cc3)c(Cl)cc12
InChIKey: WZAIEJXVWZZPGG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 470.95, ALogP 4.25, HBA 6, HBD 1, PSA 81.01, QED 0.5
Compound (SMILES): COc1ccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CCC3)cc1OC
InChIKey: STZQJNATKBWMBH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.49, ALogP 3.2, HBA 6, HBD 1, PSA 74.59, QED 0.79
Compound (SMILES): CCOC(=O)C1=NN(c2ccc(OC)cc2)C(c2ccccc2)CC1=O
InChIKey: HLSRXBBOXWHKDQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.39, ALogP 3.13, HBA 6, HBD 0, PSA 68.2, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1Cl)C1CCN(c2cnccn2)CC1
InChIKey: ZQEDOFVWIXOUOD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.82, ALogP 2.66, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): COC(=O)c1ccc(NC(=O)N2CCC(O)(c3cccnc3)CC2)cc1
InChIKey: COGLUIVMNAULQD-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 355.39, ALogP 2.38, HBA 5, HBD 2, PSA 91.76, QED 0.83
Compound (SMILES): COc1ccc(C(C#N)c2ccc(O)nn2)cc1
InChIKey: BEOMFNYHNRNOTK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 241.25, ALogP 1.85, HBA 5, HBD 1, PSA 79.03, QED 0.89
Compound (SMILES): Cc1ccc(-n2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C)cc3n2)cc1
InChIKey: BVBVGNZIFWIPFZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 387.4, ALogP 4.2, HBA 6, HBD 1, PSA 102.95, QED 0.42
Compound (SMILES): CCOC(=O)Cc1c(C)nc(Cc2ccc(OC(C)C)cc2)nc1O
InChIKey: VTDTUEKOXVDUMG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.41, ALogP 2.97, HBA 6, HBD 1, PSA 81.54, QED 0.78
Compound (SMILES): O=C(NCC1CCCO1)C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIKey: VPYYMILRJLISON-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.44, ALogP 0.78, HBA 5, HBD 1, PSA 88.6, QED 0.84
Compound (SMILES): Cc1ccc2cc(CN(C(=O)c3cccnc3)C(C)C)c(O)nc2c1
InChIKey: XHDQADJSUMQGGX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.41, ALogP 3.69, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): CCCCCOc1ccc(C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1
InChIKey: VELCSWZLRKAYGY-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 414.46, ALogP 4.58, HBA 6, HBD 1, PSA 107.77, QED 0.26
Compound (SMILES): COCCN=C(S)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: ILRFGNRVUNNMTF-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 6146 nM (pChEMBL 5.210000038146973)
Descriptors: MW 323.33, ALogP 2.8, HBA 6, HBD 3, PSA 125.47, QED 0.15
Compound (SMILES): O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccc(Br)o1
InChIKey: CCKFIERXSFPBOC-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 468.16, ALogP 6.88, HBA 4, HBD 1, PSA 55.13, QED 0.36
Compound (SMILES): COc1ccc(-c2c3c(nc4sc(C(=O)Nc5cc(C)on5)c(N)c24)CCC3)cc1
InChIKey: BEDLVVKLVDDSHO-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 420.49, ALogP 4.59, HBA 7, HBD 2, PSA 103.27, QED 0.5
Compound (SMILES): O=C(CSc1nc[nH]n1)Nc1ccccc1C(=O)O
InChIKey: HMZHYQOQOKDUHC-UHFFFAOYSA-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 = 35560 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.29, ALogP 1.23, HBA 5, HBD 3, PSA 107.97, QED 0.71
Compound (SMILES): CCC(C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CCl
InChIKey: XVJNUDNRQNJXHM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.83, ALogP 3.11, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCc1ccc(-c2csc(NC(=O)COC(=O)CCc3nc4ccccc4s3)n2)cc1
InChIKey: JGYSMCDHGLKUDO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 451.57, ALogP 5.1, HBA 7, HBD 1, PSA 81.18, QED 0.38
Compound (SMILES): CCC(C)NC(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1
InChIKey: OAMIEEGSXMDVED-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 398.51, ALogP 3.01, HBA 5, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: XDJHKZYFQVAYBE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.51, ALogP 3.38, HBA 5, HBD 2, PSA 108.57, QED 0.57
Compound (SMILES): COc1cc(OC)cc(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIKey: KXSGLAFMYMMUHD-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 315.33, ALogP 2.36, HBA 5, HBD 1, PSA 66.02, QED 0.92
Compound (SMILES): N#CNC1=NCN(Cc2ccccc2)CN1
InChIKey: ZETWHUQIVXOREE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 215.26, ALogP 0.43, HBA 5, HBD 2, PSA 63.45, QED 0.55
Compound (SMILES): Nc1nonc1-c1noc(-c2ccccc2Br)n1
InChIKey: XSOAWGUZQZQXON-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.1, ALogP 2.13, HBA 7, HBD 1, PSA 103.86, QED 0.77
Compound (SMILES): CC(C)OP(=O)(Nc1cccc2ccccc12)OC(C)C
InChIKey: WWMYPWRQQPVGQK-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 307.33, ALogP 5.21, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(N2CC(=O)C(c3ccccc3)=C2N)c1
InChIKey: STXQHQRUYNJQCX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.51, ALogP 3.21, HBA 6, HBD 2, PSA 101.73, QED 0.62
Compound (SMILES): Cc1ccccc1OCCNc1cc(N2CC(C)NC(C)C2)ccc1[N+](=O)[O-]
InChIKey: YWLNLOBROCLLKK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.48, ALogP 3.58, HBA 6, HBD 2, PSA 79.67, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)c(OC)c1
InChIKey: ZWGKZMLXWXBYSU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.52, ALogP 3.96, HBA 7, HBD 2, PSA 102.44, QED 0.67
Compound (SMILES): COc1cccc(N2C(=O)NC(=O)/C(=C\NCCN3CCOCC3)C2=O)c1
InChIKey: XTQKYRDKBQEKBZ-NTCAYCPXSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 374.4, ALogP 0.08, HBA 7, HBD 2, PSA 100.21, QED 0.41
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)c1
InChIKey: VQABICNVJDWDHU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.52, ALogP 2.97, HBA 5, HBD 1, PSA 73.86, QED 0.69
Compound (SMILES): O=C(CN1CCN(CC(=O)Nc2ccccc2F)CC1)Nc1ccc2c(c1)OCCO2
InChIKey: SULZRMXPKQBIMR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.46, ALogP 1.79, HBA 6, HBD 2, PSA 83.14, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(NC(S)=NCc2cccs2)cc1
InChIKey: PMYNSLQJVYZORD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.48, ALogP 4.94, HBA 2, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(=O)NC1c1cccc([N+](=O)[O-])c1
InChIKey: WXZZBBQGZMPEEN-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.4, ALogP 1.1, HBA 7, HBD 2, PSA 123.04, QED 0.42
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cc(Cl)ccc2N)c(C)n1Cc1ccco1
InChIKey: QKDPFAYNKLLPFP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.84, ALogP 4.02, HBA 6, HBD 1, PSA 87.46, QED 0.39
Compound (SMILES): Fc1cccc(NC(S)=NCc2ccc(Cl)cc2)c1
InChIKey: XEGSMUZLFQZBGI-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 294.78, ALogP 4.38, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): COc1ccc(-c2csc(N(CCc3ccc(OC)c(OC)c3)C(=O)COc3ccccc3)n2)cc1
InChIKey: KUASIVOVTCWMHL-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 504.61, ALogP 5.49, HBA 7, HBD 0, PSA 70.12, QED 0.27
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)S/C(=C/c3cccc([N+](=O)[O-])c3)C2=O)c1
InChIKey: CKVJBQJWIBGJNO-OQLLNIDSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.37, ALogP 3.53, HBA 6, HBD 1, PSA 117.82, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(O)c(N=NC(=O)c3ccccc3O)c3ccccc32)c1
InChIKey: JGHMPZXUZLUYKP-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 428.45, ALogP 4.92, HBA 6, HBD 3, PSA 116.28, QED 0.39
Compound (SMILES): Cc1ccc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)o1
InChIKey: MMPZQJGBFPTIPZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 408.5, ALogP 4.03, HBA 6, HBD 1, PSA 72.53, QED 0.61
Compound (SMILES): Cn1nc(C(=O)NCCOc2ccccc2)c2ccccc2c1=O
InChIKey: NLYAGBYXEIKGHG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.35, ALogP 1.74, HBA 5, HBD 1, PSA 73.22, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1OC
InChIKey: PSSSSZGGYJJYIT-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 486.59, ALogP 2.35, HBA 8, HBD 2, PSA 111.55, QED 0.4
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c(SCc3cc(C(C)=O)ccc3OCC)nc(C3CC3)nc21
InChIKey: UWTOJWYIIDRVQW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 468.58, ALogP 3.67, HBA 9, HBD 0, PSA 96.08, QED 0.27
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccncc2)c(C)n1CCc1ccc(F)cc1
InChIKey: AEJZEYURHJYWAM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.42, ALogP 3.92, HBA 5, HBD 0, PSA 61.19, QED 0.46
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)NCC2CCCO2)cc1OCC(N)=O
InChIKey: YILKWNDXXBARJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.84, ALogP 0.97, HBA 5, HBD 2, PSA 107.72, QED 0.75
Compound (SMILES): CCCCCSc1nc(O)cc(O)n1
InChIKey: PZFSMTJJBIHJDT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 214.29, ALogP 2.17, HBA 5, HBD 2, PSA 66.24, QED 0.45
Compound (SMILES): CSCCC(=O)Nc1ccc(C(C)=O)cc1
InChIKey: NMPJWUVIRVWNHY-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 237.32, ALogP 2.58, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=C(c1ccco1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIKey: ZOLRTPVBFRAWEJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 389.26, ALogP 2.73, HBA 4, HBD 0, PSA 70.83, QED 0.81
Compound (SMILES): COc1cccc(C(=O)NC2CCN(C(=O)N3c4ccccc4Sc4ccccc43)CC2)c1
InChIKey: UMYMJNNMFSFUHV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 459.57, ALogP 5.31, HBA 4, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): O=C(CSc1nc2ccc[nH]c-2n1)c1cccc([N+](=O)[O-])c1
InChIKey: QYHHMCXXORAEJE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.33, ALogP 2.79, HBA 6, HBD 1, PSA 101.78, QED 0.34
Compound (SMILES): COc1ccc(CNC(=O)C(c2ccc(O)cc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1
InChIKey: TVONKIFIPYRNRD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 535.58, ALogP 2.83, HBA 9, HBD 4, PSA 174.01, QED 0.24
Compound (SMILES): O=C(NCC1CCCO1)c1onc(CSc2ccc(Cl)cc2)c1C(=O)O
InChIKey: CUBJVOHKTWBMKC-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 396.85, ALogP 3.23, HBA 6, HBD 2, PSA 101.66, QED 0.69
Compound (SMILES): CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.Cl
InChIKey: PRUPHIIINBIXSV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.77, ALogP 2.29, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): O=c1nc2n(c3cc(Cl)c(S(=O)(=O)N4CCOCC4)cc13)CCCCC2
InChIKey: SMWZKVFNEWRDME-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 397.88, ALogP 1.8, HBA 6, HBD 0, PSA 81.5, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)NCc2ccccc2)cc1
InChIKey: JVPDBCDQCGSTPN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.42, ALogP 2.77, HBA 5, HBD 3, PSA 113.18, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1
InChIKey: ACUVUDWJWJUPDC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.52, ALogP 4.02, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): Cc1cc(C)c2c(N=NN(C)C)[nH]nc2n1
InChIKey: JMNXSSAHFLUAIV-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 218.26, ALogP 2.14, HBA 4, HBD 1, PSA 69.53, QED 0.62
Compound (SMILES): CCCc1nc(SCC(=O)Nc2nnc(CC)s2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: MFMVHTIKIDGPGF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.54, ALogP 1.12, HBA 11, HBD 1, PSA 124.66, QED 0.43
Compound (SMILES): Cc1ccc(N2NC(=O)/C(=C/C=C/c3ccco3)C2=O)cc1C
InChIKey: VIIKHZNKGYMZMO-JLJGJNDSSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.34, ALogP 2.91, HBA 3, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2cccc(OC)c2)S3)CC1
InChIKey: SUFQLPPNZWGQKW-HAHDFKILSA-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 495.6, ALogP 4.16, HBA 6, HBD 1, PSA 88.18, QED 0.63
Compound (SMILES): Cc1nc(-c2ccccc2Cl)sc1C(=O)/C=C/N(C)C
InChIKey: IKLGZRMGCHJGFL-CMDGGOBGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.82, ALogP 4.03, HBA 4, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): Cc1ccc(SCc2cc(O)nc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GMXOVSWRMQJDGU-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6791 nM (pChEMBL 5.170000076293945)
Descriptors: MW 466.42, ALogP 5.82, HBA 6, HBD 2, PSA 75.11, QED 0.34
Compound (SMILES): COc1ccc(-c2nnc(SCCC(=O)O)n2C)cc1OC
InChIKey: OQSFXWHBRQEOFN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.37, ALogP 2.07, HBA 7, HBD 1, PSA 86.47, QED 0.78