lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1/C(=C\C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)C(C)(C)c2ccccc21
InChIKey: GLMDXMDOZNOUNQ-IIHLIJIESA-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 377.88, ALogP 5.04, HBA 3, HBD 1, PSA 56.13, QED 0.6
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3cccc(O)c3)no2)c1
InChIKey: NLCURIHWDCRJLW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 310.31, ALogP 3.31, HBA 5, HBD 2, PSA 84.59, QED 0.77
Compound (SMILES): CCN1/C(=C/c2ccc3cccc(C)c3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: PMUWJCVZYFHUEV-UHFFFAOYSA-M
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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.51, ALogP 5.39, HBA 2, HBD 0, PSA 7.12, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)o1
InChIKey: VYHGWPYUOZUABM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.32, ALogP 4.51, HBA 2, HBD 1, PSA 42.24, QED 0.77
Compound (SMILES): N#CCCN1CCCc2cc(N=Nc3ccc(C(F)(F)F)cc3)ccc21
InChIKey: OYSDTEKMUOEYEN-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.37, ALogP 5.79, HBA 4, HBD 0, PSA 51.75, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2c(C)noc2C)sc2c1CCCCC2
InChIKey: PHRCYDHUKMQQIW-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 362.45, ALogP 4.05, HBA 6, HBD 1, PSA 81.43, QED 0.66
Compound (SMILES): CC(C)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21
InChIKey: ORQZQUYVXYYHJJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.47, ALogP 4.15, HBA 6, HBD 1, PSA 65.38, QED 0.65
Compound (SMILES): CC(CCc1ccco1)NC(=O)CSc1cc(=O)n(C)c2ccccc12
InChIKey: PSOMLXHKCGSJDS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.47, ALogP 3.36, HBA 5, HBD 1, PSA 64.24, QED 0.65
Compound (SMILES): O=C1NC(c2ccccc2Br)=N/C1=C\c1ccco1
InChIKey: KJHCZLBQWXPRIN-WQLSENKSSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.14, ALogP 2.96, HBA 3, HBD 1, PSA 54.6, QED 0.87
Compound (SMILES): COc1cccc(N2C(=O)C3CC=C(Cl)CC3C2=O)c1
InChIKey: TVZFHNDKSXIWDI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.73, ALogP 2.72, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): COc1ccc(CN2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)cc1F
InChIKey: NBEKHVRQOFREOQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.53, ALogP 4.04, HBA 6, HBD 0, PSA 41.49, QED 0.65
Compound (SMILES): Cc1nc2c(C(=O)NCCc3ccccc3)cnn2c(O)c1Cc1ccc(F)cc1Cl
InChIKey: XOVPUMJSZFUADE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.89, ALogP 4.1, HBA 5, HBD 2, PSA 79.52, QED 0.47
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCCC1
InChIKey: JYOYEEFGDGQRRT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 395.48, ALogP 3.66, HBA 4, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): COc1ccc(CNc2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc1
InChIKey: ZVPBNTMCHWOUPC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 312.33, ALogP 3.1, HBA 6, HBD 1, PSA 101.08, QED 0.67
Compound (SMILES): COc1ccc(NCc2nnc(SCC(=O)N3CCCc4ccccc43)n2C)cc1
InChIKey: PPOYKVBSIPJMFD-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.54, ALogP 3.51, HBA 7, HBD 1, PSA 72.28, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIKey: UMAYQQWBCOMGCL-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 455.56, ALogP 3.98, HBA 4, HBD 1, PSA 79.37, QED 0.55
Compound (SMILES): CC(=O)c1cccc(Nc2ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc3n2)c1
InChIKey: QINLFJSOIDKZEI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.54, ALogP 4.6, HBA 5, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): O=C(Nc1nncs1)c1cc2c(s1)CCC2
InChIKey: HRJDZCVPMJRVIP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.34, ALogP 2.34, HBA 5, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(N(C)C)cc1
InChIKey: HZCMVMNNPBYDCM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.51, ALogP 3.94, HBA 6, HBD 1, PSA 75.71, QED 0.63
Compound (SMILES): Fc1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1
InChIKey: SFRUVWRGPPJKQC-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.34, ALogP 4.77, HBA 3, HBD 0, PSA 28.74, QED 0.7
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccc(OC)c(OC)c3OC)C2=O)cc1
InChIKey: GTCHKNLDSWPQIC-WJDWOHSUSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.43, ALogP 2.38, HBA 7, HBD 1, PSA 103.4, QED 0.54
Compound (SMILES): CCCCNC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: NAPZAVKBCSKQGF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 383.88, ALogP 4.02, HBA 4, HBD 1, PSA 63.99, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1F
InChIKey: SQTJRHRZARGCIW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5690 nM (pChEMBL 5.244999885559082)
Descriptors: MW 362.76, ALogP 5.14, HBA 3, HBD 1, PSA 55.13, QED 0.7
Compound (SMILES): CCOC(=O)C1CCCN(c2ncnc3c2cnn3-c2cccc(C)c2)C1
InChIKey: GGGDGSIRUOCZHN-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.44, ALogP 2.9, HBA 7, HBD 0, PSA 73.14, QED 0.66
Compound (SMILES): Cc1ccccc1N1C(S)=C(C#N)C(=O)NC12CCCCC2
InChIKey: MKIPJMXZSCYPBN-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 313.43, ALogP 3.26, HBA 4, HBD 2, PSA 56.13, QED 0.78
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccccc1
InChIKey: WWHBQLKTQNBYQG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 239.32, ALogP 3.05, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CCC1CCc2c(sc3ncnc(N4CCOCC4)c23)C1
InChIKey: MSZAPHJCGPPFDW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.43, ALogP 3.04, HBA 5, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1ccco1
InChIKey: LZLJACYDOVEZOC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.81, ALogP 4.03, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): Brc1cccc(OCCCCn2cncn2)c1
InChIKey: AQTJFAWOGRLEKW-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as reduction in bilirubin formation incubated for 60 mins by double beam spectrophotometry
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.17, ALogP 2.9, HBA 4, HBD 0, PSA 39.94, QED 0.77
Compound (SMILES): Cc1cc(C(=O)CSc2nc3cc(Cl)ccc3[nH]2)c(C)n1C
InChIKey: QIKSGKCNYNDZFO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.84, ALogP 4.15, HBA 4, HBD 1, PSA 50.68, QED 0.58
Compound (SMILES): C=C(C)Cn1c(C)cc(C)c(S(=O)(=O)c2ccccc2C)c1=O
InChIKey: NCHUOHWFLDMFNZ-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 331.44, ALogP 3.18, HBA 4, HBD 0, PSA 56.14, QED 0.81
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCCN(c3ccc(-c4ccccc4)cc3)C2)CC1
InChIKey: XENFBLDKZVBLLC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.55, ALogP 5.27, HBA 3, HBD 0, PSA 36.44, QED 0.59
Compound (SMILES): Cn1cc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(CCC#N)c2=O)c2ccccc21
InChIKey: FUUYZINZISLCQQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.89, ALogP 4.7, HBA 8, HBD 0, PSA 98.62, QED 0.38
Compound (SMILES): Cc1ccc(C)c(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)c1
InChIKey: KBKQMCLGYZGULC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 479.63, ALogP 5.29, HBA 5, HBD 1, PSA 79.37, QED 0.41
Compound (SMILES): Cc1ccc(C)c(-n2ccnc2S)c1
InChIKey: AKFNXHZRTBBELN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 204.3, ALogP 2.78, HBA 3, HBD 1, PSA 17.82, QED 0.71
Compound (SMILES): Cl.c1ccc(-c2nc(NCc3ccco3)c3ccccc3n2)cc1
InChIKey: SCZMQEZDDNILIM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.35, ALogP 4.5, HBA 4, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): O=C1CNC(=S)N1c1nc2ccccc2s1
InChIKey: FKMKLSCQOTYBTC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.32, ALogP 1.52, HBA 4, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccccc3F)c12
InChIKey: SKJTVIRYOSOITM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death incubated for 48 hrs by Cytox-Glo based protease release HTT f3(pro) method
Measurement: AC50 = 12590 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.4, ALogP 3.17, HBA 8, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)ccc1O
InChIKey: MJHMPRNQWYHMBS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.53, ALogP 4.72, HBA 5, HBD 1, PSA 66.84, QED 0.77
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1
InChIKey: JTVCUAJIAFFQJI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.45, ALogP 2.89, HBA 5, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): CCc1ccc(OCCNC(=O)c2ccccc2SCc2ccccc2)cc1
InChIKey: FUGBPSJCFKIHQY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.54, ALogP 5.35, HBA 3, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIKey: VIQQIQFUDXHHSB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.42, ALogP 4.86, HBA 3, HBD 0, PSA 36.44, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1
InChIKey: RKNFFKJYHJQQBJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.42, ALogP 3.14, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): Cc1ccc2cc(C#N)c(NCCNC(S)=NCCCN(C)C)nc2c1C
InChIKey: MAIIBAMIQRMXEF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.55, ALogP 2.96, HBA 5, HBD 3, PSA 76.34, QED 0.28
Compound (SMILES): S=C(Nc1ccccc1)N1CCN(C(=S)c2ccccc2)CC1
InChIKey: DGYYGIFBRPKXQP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.5, ALogP 3.38, HBA 2, HBD 1, PSA 18.51, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c1
InChIKey: HHOPVSZQHKCIQE-MOSHPQCFSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.5, ALogP 4.16, HBA 6, HBD 2, PSA 108.71, QED 0.53
Compound (SMILES): CCCc1cc(C(F)(F)F)c(C#N)c(O)n1
InChIKey: DJGJKAKZHXPMBI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 230.19, ALogP 2.63, HBA 3, HBD 1, PSA 56.91, QED 0.85
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccc(Cl)cc1
InChIKey: QMLBYZIEHLGHNP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.85, ALogP 4.19, HBA 5, HBD 2, PSA 91.8, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(Cn2cnc3ccccc32)NC(=O)NC1c1ccc(Cl)cc1
InChIKey: RZKLLIROISQQJH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 410.86, ALogP 3.56, HBA 5, HBD 2, PSA 85.25, QED 0.63
Compound (SMILES): CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)Nc1ccccc1C(=O)OC
InChIKey: OCLJWXVLUGYLLR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.52, ALogP 3.4, HBA 9, HBD 1, PSA 104.57, QED 0.37
Compound (SMILES): Br.Cc1ccc(C)c(C(=O)CN2C3=NCCCN3c3ccccc32)c1
InChIKey: ZYUJCOJRTCPXSH-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 319.41, ALogP 3.57, HBA 4, HBD 0, PSA 35.91, QED 0.81
Compound (SMILES): O=C(NNc1c2ccccc2nc2ccccc12)c1ccc(O)cc1O
InChIKey: XJFIZXJHVSKWAV-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 345.36, ALogP 3.56, HBA 5, HBD 4, PSA 94.48, QED 0.34
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCc2c(C)noc2C)c1C
InChIKey: IRRUJGMCBGBHEH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.35, ALogP 2.77, HBA 6, HBD 1, PSA 94.42, QED 0.85
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2C#Cc1ccccc1
InChIKey: PDGWLXMAHRVODU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.38, ALogP 3.02, HBA 4, HBD 1, PSA 76.11, QED 0.75
Compound (SMILES): N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1
InChIKey: HDMQZNJNKFOYBR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 490.54, ALogP 1.92, HBA 8, HBD 2, PSA 104.72, QED 0.39
Compound (SMILES): Cl.N#Cc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCC2)cc1
InChIKey: WOUPSCOSRYWBJP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.42, ALogP 2.78, HBA 6, HBD 0, PSA 70.63, QED 0.71
Compound (SMILES): COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: WVMIRCJKOBFUNZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.53, ALogP 5.01, HBA 4, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(c3oc(Cc4ccccc4)nc3C#N)CC2)cc1
InChIKey: PXIVYMIYNRGXDA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 3.47, HBA 6, HBD 0, PSA 65.53, QED 0.68
Compound (SMILES): CO[C@@H]1C[C@H](O[C@H]2[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)C[C@@H](N(C)C)[C@@H]3OC(C)=O)[C@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](C)OC(=O)[C@@H]2C)O[C@H](C)[C@@H]1OC(C)=O
InChIKey: LQCLVBQBTUVCEQ-HBBPYEKKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 813.98, ALogP 3.62, HBA 16, HBD 0, PSA 184.19, QED 0.19
Compound (SMILES): COCCNc1ncnc2ccc(-c3c(C)noc3C)cc12
InChIKey: VETFLZQPBBYFLI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.35, ALogP 2.96, HBA 6, HBD 1, PSA 73.07, QED 0.73
Compound (SMILES): CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)c1ccco1
InChIKey: AGWFGPCZMMBBOZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 400.46, ALogP 4.64, HBA 6, HBD 2, PSA 89.8, QED 0.57
Compound (SMILES): CCc1cccc(Nc2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)[n+]2[O-])c1
InChIKey: SHKMCRAYGUCKFW-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.36, ALogP 2.49, HBA 8, HBD 1, PSA 118.39, QED 0.31
Compound (SMILES): N#C/C(=C/C=C/c1ccccc1)C(=O)Nc1ccccc1
InChIKey: RBFPETVLDQZQBX-CRWKAAGYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.32, ALogP 3.79, HBA 2, HBD 1, PSA 52.89, QED 0.52
Compound (SMILES): O=C1c2ccc(Br)cc2C(=O)N1c1ccc(Cc2ccncc2)cc1
InChIKey: AEVYLJIUBXCPPJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 393.24, ALogP 4.24, HBA 3, HBD 0, PSA 50.27, QED 0.63
Compound (SMILES): Nc1nc(N)c(Cc2ccc(Cl)cc2Cl)c(N)n1
InChIKey: GFBHLXXDAXOPCJ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  11900 nM (pChEMBL 4.923999786376953)
Descriptors: MW 284.15, ALogP 2.12, HBA 5, HBD 3, PSA 103.84, QED 0.78
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cn1
InChIKey: HDVBKUAELRXEJJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.76, ALogP 4.15, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CCCNCC(O)Cn1c2ccccc2n2c(=O)cc(C)c(C#N)c12
InChIKey: LURZHTZCTYJIIT-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 338.41, ALogP 1.79, HBA 6, HBD 2, PSA 82.46, QED 0.67
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(c4ccc(-c5ccccc5)cc4)C3)CC2)cc1
InChIKey: TZRLCOZURXMILY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.59, ALogP 5.89, HBA 3, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(NC(=O)CSc3nnc(C)s3)ns2)cc1
InChIKey: AADVNQLYBAPSEP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.49, ALogP 3.1, HBA 9, HBD 1, PSA 89.89, QED 0.66
Compound (SMILES): N=c1c2c(ncn1CCN1CCOCC1)Oc1ccc3ccccc3c1C2c1ccccc1
InChIKey: JQHNFXIODXZHQN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.53, ALogP 4.13, HBA 6, HBD 1, PSA 63.37, QED 0.46
Compound (SMILES): COc1ccc(C)cc1N(C)C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3
InChIKey: QEEIBVGDELKTBK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 411.53, ALogP 4.09, HBA 6, HBD 0, PSA 64.43, QED 0.65
Compound (SMILES): COc1ccc(CCN2C(=O)CC(N3CCC(C(N)=O)CC3)C2=O)cc1OC
InChIKey: IVVKOPQUIRHWIM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.45, ALogP 0.57, HBA 6, HBD 1, PSA 102.17, QED 0.68
Compound (SMILES): Cc1ccc(O)c(C(=O)/C=C/c2ccc3c(c2)OCCCO3)c1
InChIKey: SVROXXYUUPPUDJ-QPJJXVBHSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 310.35, ALogP 3.76, HBA 4, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): Nc1[nH]c(N=NC(=O)c2ccccc2O)c2ccccc12
InChIKey: SCYDQYGPLMLJPQ-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 280.29, ALogP 3.38, HBA 4, HBD 3, PSA 103.83, QED 0.63
Compound (SMILES): Clc1ccc(C2=CCC[C@H]3CC[C@@H]2N3)cn1
InChIKey: TVSNVPGPFGAKPT-JQWIXIFHSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 234.73, ALogP 3.03, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): O=C(O)c1ccc(N=Nc2c(O)[nH]c3ccc(Br)cc23)cc1
InChIKey: RUFMFHAMRBSSDI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.17, ALogP 4.75, HBA 4, HBD 3, PSA 98.04, QED 0.59
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: MLWPYFCQQKEUSC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.39, ALogP 4.24, HBA 6, HBD 1, PSA 81.16, QED 0.58
Compound (SMILES): O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc2ccccc2c1
InChIKey: JQKWSZUEWWONDL-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 380.45, ALogP 5.33, HBA 6, HBD 0, PSA 73.1, QED 0.2
Compound (SMILES): NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1
InChIKey: VKKAQVCKUDHOFN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.45, ALogP 3.28, HBA 7, HBD 1, PSA 91.12, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)CSc2sc3c(O)cc(O)nc3c2C#N)ccc1Br
InChIKey: XEEQTGKZZPPEHE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 450.34, ALogP 4.38, HBA 7, HBD 3, PSA 106.24, QED 0.51
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccc(F)cc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: CCBNYMUBVZRCEL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 401.55, ALogP 3.57, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): O=C1/C(=C\c2cc(Br)cc(Br)c2O)SC(=S)N1Cc1ccccc1
InChIKey: ZBQFVRZXQSTNQR-VGOFMYFVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.22, ALogP 5.32, HBA 4, HBD 1, PSA 40.54, QED 0.47
Compound (SMILES): Br.COc1ccc(-c2csc(Nc3ccc(O)cc3)n2)cc1
InChIKey: JFZSNQORJMPSMV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.37, ALogP 4.27, HBA 5, HBD 2, PSA 54.38, QED 0.71
Compound (SMILES): NC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1
InChIKey: CPJMTUWDOHXMML-MDZDMXLPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.42, ALogP 1.45, HBA 6, HBD 3, PSA 144.66, QED 0.6
Compound (SMILES): N#Cc1cc(C(=O)c2cc(F)ccc2O)cn(-c2nccs2)c1=O
InChIKey: UQIGCJCBICLMIX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.32, ALogP 2.24, HBA 7, HBD 1, PSA 95.98, QED 0.74
Compound (SMILES): CCCCc1cc(=O)oc2cc(O)cc(O)c12
InChIKey: MLSSEIYJTVDKTK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3008 nM (pChEMBL 5.519999980926514)
Descriptors: MW 234.25, ALogP 2.55, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): CC(C)C(c1nnnn1C1CCCC1)N1CCc2ccccc21
InChIKey: VEOTWIPGNJIFSF-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 311.43, ALogP 3.55, HBA 5, HBD 0, PSA 46.84, QED 0.87
Compound (SMILES): COc1ccc(C(CCN2CCCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1
InChIKey: BYWUJRKZXJZLPA-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 513.63, ALogP 6.49, HBA 6, HBD 0, PSA 61.14, QED 0.24
Compound (SMILES): O=C(CCC(=O)OCC(=O)c1ccc(Cl)cc1Cl)Nc1cccc2cccnc12
InChIKey: GOTXRAMMOJVODY-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 431.28, ALogP 4.69, HBA 5, HBD 1, PSA 85.36, QED 0.43
Compound (SMILES): Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1
InChIKey: IXNMBHISYAXMQD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 312.39, ALogP 3.43, HBA 4, HBD 1, PSA 62.12, QED 0.94
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)s1
InChIKey: DPYBMYPPKKJNDE-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 394.41, ALogP -0.81, HBA 10, HBD 2, PSA 142.49, QED 0.48
Compound (SMILES): CCCCCCSc1cc(C)nc2ncnn12
InChIKey: KRIUQPYVPZBPAS-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 250.37, ALogP 3.11, HBA 5, HBD 0, PSA 43.08, QED 0.45
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)c2)c1
InChIKey: KVIDPPSHOHBRAO-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 441.42, ALogP 3.35, HBA 6, HBD 3, PSA 155.71, QED 0.37
Compound (SMILES): Cc1cccc(-c2nsc(SCC(=O)c3ccc(Cl)cc3)n2)c1
InChIKey: ZKTYTEORWLGWQU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.89, ALogP 5.14, HBA 5, HBD 0, PSA 42.85, QED 0.47