lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)coc2c(CN3CCOCC3)c(O)ccc12
InChIKey: VNGKNXZGGMTAFC-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 371.82, ALogP 3.65, HBA 5, HBD 1, PSA 62.91, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCCC1
InChIKey: QLAXAMLCUOJCLU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 459.36, ALogP 2.67, HBA 6, HBD 1, PSA 101.37, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)no2)cc1OC
InChIKey: AAXMQQXWRPGRCS-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 452.9, ALogP 4.82, HBA 7, HBD 1, PSA 91.41, QED 0.43
Compound (SMILES): c1ccc2c(c1)OCC(CNc1ncnc3sccc13)O2
InChIKey: RRLUKZIJKWOVBH-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 299.36, ALogP 2.94, HBA 6, HBD 1, PSA 56.27, QED 0.81
Compound (SMILES): O=C(NC(=S)NC(CO)Cc1ccccc1)c1ccc(F)cc1
InChIKey: DAAJCNQYAGUEBJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.4, ALogP 2.03, HBA 3, HBD 3, PSA 61.36, QED 0.73
Compound (SMILES): Cc1cccc(Cc2c(C)nc3nc(SCC(=O)NCc4ccco4)nn3c2C)c1
InChIKey: HGBSVBWNNQQKHI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 421.53, ALogP 3.64, HBA 7, HBD 1, PSA 85.32, QED 0.46
Compound (SMILES): Cl.O.O=c1c2ccccc2nc2n1CC/C2=C/N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: VAZCMQCDQRBKEW-NDXGFPCWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.44, ALogP 3.98, HBA 5, HBD 0, PSA 41.37, QED 0.62
Compound (SMILES): Sc1nnc(-c2cc3ccccc3o2)n1Cc1ccccc1
InChIKey: YFZPGFZWMANZAE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.38, ALogP 4.03, HBA 5, HBD 1, PSA 43.85, QED 0.58
Compound (SMILES): C=CCc1c(C)nc(SC)nc1Nc1ccc(C(C)=O)cc1
InChIKey: RLOYZRXJORMUGM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 313.43, ALogP 4.18, HBA 5, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)NC12CC3CC(CC(C3)C1)C2
InChIKey: KGNFUQPAMPXCDD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.41, ALogP 3.55, HBA 3, HBD 2, PSA 59.59, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C1=NC(=O)CN1C(SCc1ccccc1)=N2
InChIKey: CXMQRPUIYHYRAR-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 367.43, ALogP 3.23, HBA 6, HBD 0, PSA 63.49, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCc1ccc(F)cc1
InChIKey: VPDCVGSETYLZIM-BJMVGYQFSA-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 314.32, ALogP 3.11, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): Cc1cc(C)n2[nH]c(=O)c(N=Nc3ccc(S(N)(=O)=O)cc3)c2n1
InChIKey: FQGUUMSLFAGITH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.37, ALogP 1.7, HBA 7, HBD 2, PSA 135.04, QED 0.7
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1F
InChIKey: LQVVICXWVGCFNC-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 333.32, ALogP 4.28, HBA 4, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc2nc(C)cc(O)c2c1
InChIKey: ZBJWZYUUWDUKMK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.25, ALogP 2.43, HBA 4, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2cccc(Cl)c2)c1C
InChIKey: SSVIORHZXIQVDF-BQYQJAHWSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 317.77, ALogP 3.97, HBA 3, HBD 1, PSA 59.16, QED 0.53
Compound (SMILES): Cc1c(NCc2cc(Cl)cc(Cl)c2O)c(=O)n(-c2ccccc2)n1C
InChIKey: WZSRQXOFFNGVLZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 21091 nM (pChEMBL 4.679999828338623)
Descriptors: MW 378.26, ALogP 4.11, HBA 5, HBD 2, PSA 59.19, QED 0.72
Compound (SMILES): C=CCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: ZJUXXIKUGRUCCR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.38, ALogP 2.72, HBA 6, HBD 2, PSA 98.97, QED 0.54
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: FGJIYYNXDMRLCF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 429.48, ALogP 2.87, HBA 5, HBD 0, PSA 62.32, QED 0.64
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(OC(C)C)cc2)c1
InChIKey: CUZFXXGXCXXBDQ-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP 5.73, HBA 5, HBD 2, PSA 89.8, QED 0.38
Compound (SMILES): O=C(Nc1nnc(-c2ccccn2)o1)c1ccc(Br)cc1
InChIKey: DBSVFOFEGIHFRV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 345.16, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.79
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SCc1nc(O)c2ccccc2n1
InChIKey: GEBIBANBTRFEGF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.43, ALogP 2.92, HBA 9, HBD 1, PSA 98.84, QED 0.53
Compound (SMILES): COC(=O)c1cccc(C(=O)Oc2cccc(Br)c2)n1
InChIKey: SAPZJFWLDVJELP-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 336.14, ALogP 2.85, HBA 5, HBD 0, PSA 65.49, QED 0.64
Compound (SMILES): CC(C)C[C@H](N)c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1.Cl
InChIKey: RZMOMMCYDXYKQK-YDALLXLXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.38, ALogP 2.23, HBA 6, HBD 1, PSA 99.08, QED 0.87
Compound (SMILES): COC(=O)Cn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(F)cc3)(C(=O)OC)[C@@H]21
InChIKey: BFFRNZIJUCEFRA-CUDUBCGHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 587.65, ALogP 3.6, HBA 7, HBD 0, PSA 98.15, QED 0.39
Compound (SMILES): COc1ccc(NCC(O)COc2ccc(C(C)(C)C)cc2)cc1
InChIKey: REVOZCGJKCUAST-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.44, ALogP 3.84, HBA 4, HBD 2, PSA 50.72, QED 0.81
Compound (SMILES): Cc1ccc(-c2cc3ncc(C#N)c(N)n3n2)cc1
InChIKey: XTPCOUNRXMKACF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 249.28, ALogP 2.16, HBA 5, HBD 1, PSA 80, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(CSc2nc(-c3ccccc3)ccc2C#N)OC(N)=C(C#N)C1c1ccccc1
InChIKey: YBQROXDQYKERMV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.58, ALogP 5.04, HBA 8, HBD 1, PSA 122.02, QED 0.36
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1ccc2ncsc2c1
InChIKey: OXKQHTUQCDQRBK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.42, ALogP 3.88, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(NCc3cnc(C)cn3)c2c1
InChIKey: QRWFSUABPUTEEE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.42, ALogP 4.02, HBA 6, HBD 1, PSA 72.82, QED 0.58
Compound (SMILES): Cc1csc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)n1
InChIKey: OHWUBYKGCGQDSI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.92, ALogP 3.96, HBA 8, HBD 1, PSA 85.59, QED 0.39
Compound (SMILES): CN=c1ccccc(-c2ccc3ccccc3n2)c1O
InChIKey: CKFDOKUBGMQVJQ-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 262.31, ALogP 3.14, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)N(C)C2CCCCC2)cc1
InChIKey: XVSZMCBZMFMXMW-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 422.53, ALogP 5.12, HBA 6, HBD 0, PSA 74.57, QED 0.46
Compound (SMILES): c1ccc(CNc2ncnc3c2cnn3-c2ccccc2)cc1
InChIKey: XAODGRCKBVFBPM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.35, ALogP 3.43, HBA 5, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1
InChIKey: FCBGHVSDXYGNQG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 493.43, ALogP 4.91, HBA 4, HBD 0, PSA 59.08, QED 0.57
Compound (SMILES): N=C(NOC(=O)c1ccc(Cl)cc1)c1[nH]ncc1Br
InChIKey: AYYIECGJZJPBDH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.57, ALogP 2.51, HBA 4, HBD 3, PSA 90.86, QED 0.44
Compound (SMILES): O=C(NC1CCCCC1)N1CCc2[nH]c3ccccc3c2C1
InChIKey: QPHTXNSTEOUOEJ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.4, ALogP 3.57, HBA 1, HBD 2, PSA 48.13, QED 0.83
Compound (SMILES): c1ccc(N2CCN(CCCOc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: VUSNBQDZGKZEDL-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 340.42, ALogP 3.01, HBA 5, HBD 0, PSA 34.17, QED 0.76
Compound (SMILES): CCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: FCHLRBHPHXGVJS-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 7266 nM (pChEMBL 5.139999866485596)
Descriptors: MW 431.5, ALogP 3.08, HBA 7, HBD 3, PSA 113.31, QED 0.28
Compound (SMILES): Oc1ccc(C2C[C@H]3CC[C@@H]2C3)cc1O
InChIKey: JARXDSZNTUVDEE-VUHGHZMFSA-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 204.27, ALogP 3, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(Cl)s2)cc1C
InChIKey: NKUIRTDHTOWFOH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.83, ALogP 4.2, HBA 5, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCCc1cc(C(=O)NN=C(S)Nc2cccc(C)c2)cs1
InChIKey: LAWMTNHANIOMNE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.48, ALogP 4.05, HBA 3, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccco1
InChIKey: BGBPEPLUYLZJJS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.87, ALogP 4.15, HBA 4, HBD 1, PSA 65.79, QED 0.7
Compound (SMILES): Cc1ccc(-n2c(C)csc2=N)cc1
InChIKey: RVLAGHGPJIPZKL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 204.3, ALogP 2.64, HBA 3, HBD 1, PSA 28.78, QED 0.74
Compound (SMILES): CCOC(=O)C1=C(N2CCCCC2)c2cc3c(n2C1=O)CCCC3
InChIKey: OKDJMASCRBKVBZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.41, ALogP 2.78, HBA 5, HBD 0, PSA 51.54, QED 0.63
Compound (SMILES): C=CCOc1cccc(/C=C2\C(=O)N(Cc3ccc(C)cc3)C(C)=C2C(=O)OC)c1
InChIKey: WHHCWHZVKNMDHU-JCMHNJIXSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 403.48, ALogP 4.43, HBA 4, HBD 0, PSA 55.84, QED 0.39
Compound (SMILES): Cc1ccc(C(O)(C(=O)NNc2ccc3ccccc3n2)c2ccc(C)cc2)cc1.Cl
InChIKey: XDQZPAWIQJMESY-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 397.48, ALogP 4.23, HBA 4, HBD 3, PSA 74.25, QED 0.44
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCCCCC2)o1
InChIKey: WXNBFFNDVMNQLE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.36, ALogP 3.6, HBA 5, HBD 0, PSA 62.29, QED 0.87
Compound (SMILES): CCCNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2[C@H]1C)OCO3
InChIKey: OFUDZKKOKPGXOH-GFCCVEGCSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 366.42, ALogP 3.25, HBA 5, HBD 2, PSA 89.18, QED 0.82
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCN3CCOCC3)C=C2C1=O
InChIKey: BPEPEEWQMGLDAD-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 = 397.2 nM (pChEMBL 6.400000095367432)
Descriptors: MW 482.6, ALogP 3.19, HBA 8, HBD 0, PSA 76.15, QED 0.46
Compound (SMILES): CC(C)(C)c1nn(-c2ccccc2)c2nc(O)c(CNc3ccc4c(c3)OCCO4)cc12
InChIKey: DYIQYJPWTWALCD-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 = 83255 nM (pChEMBL 4.079999923706055)
Descriptors: MW 430.51, ALogP 4.81, HBA 7, HBD 2, PSA 81.43, QED 0.48
Compound (SMILES): COc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1
InChIKey: OYYTYUQHNVLXFT-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 308.37, ALogP 3.53, HBA 6, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): Cc1nc2cnc(N(C)C)nc2n(Cc2cccs2)c1=O
InChIKey: KIRKYHCRZUYCFV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.38, ALogP 1.67, HBA 7, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)nc2n3CCSC2)cc1
InChIKey: HHMZFUHUAVTIGQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.42, ALogP 3.54, HBA 5, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): O=C(O)c1cccc2c1NC(C(=O)O)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: JGVHSWXYIOECCL-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 448.88, ALogP 4.04, HBA 6, HBD 3, PSA 129.77, QED 0.35
Compound (SMILES): COc1ccc(NC(S)=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(C)cc2C)cc1
InChIKey: ZXGNXTIQYPBPKO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 501.59, ALogP 4.75, HBA 7, HBD 4, PSA 134.96, QED 0.12
Compound (SMILES): CCC(C)n1c(-c2cccs2)nc2nc3ccccc3nc21
InChIKey: MVIZQVBDUVVXQS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.41, ALogP 4.68, HBA 5, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): N#Cc1c(N)oc(-c2ccco2)c1-c1ccco1
InChIKey: RDQSOEAGWZLHBE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 240.22, ALogP 3.25, HBA 5, HBD 1, PSA 89.23, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1
InChIKey: JRKNUVBODBHDOK-SFHVURJKSA-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 468.94, ALogP 4, HBA 5, HBD 3, PSA 113.18, QED 0.45
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3ccccc3)c2C1c1ccsc1
InChIKey: YHPJKTUMOAUHDT-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 48810 nM (pChEMBL 4.309999942779541)
Descriptors: MW 320.38, ALogP 3.36, HBA 5, HBD 2, PSA 87.72, QED 0.76
Compound (SMILES): C1COCCO1.N#C/C(=C(/O)C(Cl)c1ccccc1)c1nc2ccccc2s1
InChIKey: UTYKBVUGCSUADQ-PXJKFVASSA-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 414.91
Compound (SMILES): COCC(=O)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: MEPCPABNZYHMAN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.35, ALogP 1.16, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1
InChIKey: ZQYYRVATCGUOIA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 335.77, ALogP 3.38, HBA 4, HBD 2, PSA 84.27, QED 0.51
Compound (SMILES): CCCn1c(-c2cccs2)nc2nc3ccccc3nc21
InChIKey: SULGCZFRLYWVSU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.38, ALogP 4.12, HBA 5, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)cc2c1
InChIKey: KYIWUANOGAVPOM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.52, ALogP 3.81, HBA 10, HBD 1, PSA 111.56, QED 0.35
Compound (SMILES): Cc1ccnc2nc(C(=O)Nc3ccc4c(c3)OCO4)nn12
InChIKey: PSCSEHGLXNXJPF-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 297.27, ALogP 1.41, HBA 7, HBD 1, PSA 90.64, QED 0.77
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1cccc(Br)c1
InChIKey: YBGCNSJTXNYMLK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 498.35, ALogP 6.19, HBA 5, HBD 1, PSA 65.78, QED 0.43
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: HKSAPDLSBQYKJI-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 480.45, ALogP 5.12, HBA 7, HBD 1, PSA 90.25, QED 0.38
Compound (SMILES): O=C(NC1CCCCCCC1)c1cc(COc2ccc3ncccc3c2)on1
InChIKey: CUYIDLFZPOFPFS-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85395 nM (pChEMBL 4.068999767303467)
Descriptors: MW 379.46, ALogP 4.64, HBA 5, HBD 1, PSA 77.25, QED 0.7
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5ccc(OC)cc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: LPVXJDJLLYCXRF-FKLOLKIJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 700.84, ALogP 6.03, HBA 7, HBD 1, PSA 106.1, QED 0.18
Compound (SMILES): Cc1c(-c2nc(N)nc(Nc3ccc(F)cc3)n2)oc2ccccc12
InChIKey: UXYJKRZHUCDGEH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.34, ALogP 4.06, HBA 6, HBD 2, PSA 89.86, QED 0.59
Compound (SMILES): O=C(c1ccco1)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: MPEORVGCTDYFEL-IBGZPJMESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.4, ALogP 3.41, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): Cc1cc(OC(=O)c2ccco2)c2c3c(c(=O)oc2c1)CCC3
InChIKey: GNVMAYLULBCWMI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.31, ALogP 3.4, HBA 5, HBD 0, PSA 69.65, QED 0.41
Compound (SMILES): CC1=NN(c2nc3ccccc3[nH]2)C(=O)/C1=C/N(C)C
InChIKey: ZBRXMKUILZNZLR-CSKARUKUSA-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.31, ALogP 1.73, HBA 4, HBD 1, PSA 64.59, QED 0.84
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)nc(NCC2CCCO2)n1
InChIKey: BIXFAKJKVRUCNU-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.32, ALogP 3.75, HBA 4, HBD 1, PSA 47.04, QED 0.93
Compound (SMILES): O=C(CCNc1ccc(Cl)c(C(F)(F)F)c1)c1ccco1
InChIKey: VCKSJBOWPFMYJH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.69, ALogP 4.64, HBA 3, HBD 1, PSA 42.24, QED 0.82
Compound (SMILES): O=c1oc2c(CN3CCOCC3)c(O)ccc2c2c1CCC2
InChIKey: UNUWHKZZVYFJEQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.34, ALogP 1.82, HBA 5, HBD 1, PSA 62.91, QED 0.86
Compound (SMILES): CCc1ccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2C)s1
InChIKey: NNZWCNMLHBFTKG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 376.28, ALogP 5.29, HBA 3, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): CCCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12
InChIKey: SFHKWMHJVSCOSC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.85, ALogP 2.85, HBA 5, HBD 1, PSA 56.92, QED 0.86
Compound (SMILES): COc1cccc(-c2ccc3ncnc(N(C)Cc4ccco4)c3c2)c1
InChIKey: XRFQRJXLBUIRJS-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 345.4, ALogP 4.53, HBA 5, HBD 0, PSA 51.39, QED 0.53
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: QKSPWFPAPSSNHJ-FMIVXFBMSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 335.36, ALogP 3.46, HBA 5, HBD 1, PSA 70.75, QED 0.58
Compound (SMILES): Oc1ccccc1N=Nc1ccccc1O
InChIKey: JFEVWPNAOCPRHQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 214.22, ALogP 3.51, HBA 4, HBD 2, PSA 65.18, QED 0.75
Compound (SMILES): C=CCN1C=C/C(=C\C=C(C#N)C#N)c2ccccc21
InChIKey: VXGCBVDPCCTFNU-OVCLIPMQSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  14233 nM (pChEMBL 4.8470001220703125)
Descriptors: MW 259.31, ALogP 3.56, HBA 3, HBD 0, PSA 50.82, QED 0.62
Compound (SMILES): COc1ccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1
InChIKey: PLTPHRYKGAOSQI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.54, ALogP 2.44, HBA 5, HBD 0, PSA 76.15, QED 0.6
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N(C)C)nc32)cc1
InChIKey: RXRNPPONSDQSFF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.86, ALogP 3.57, HBA 7, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): COc1cccc(-c2nc(N3CCCCC3C)c3ccccc3n2)c1O
InChIKey: WNPXRNJEBMRJGV-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 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 349.43, ALogP 4.39, HBA 5, HBD 1, PSA 58.48, QED 0.76
Compound (SMILES): CC(C)Cn1nc(NC(=O)c2cccs2)c2cc3ccccc3nc21
InChIKey: IVINKRHVIGQEIE-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 350.45, ALogP 4.55, HBA 5, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1O
InChIKey: MZBXMYCYJNPYBX-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 271.36, ALogP 3.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): CC1CCc2c(sc(NC(=O)COC(=O)c3ccc(O)cc3)c2C#N)C1
InChIKey: BASPMAMBCGQWQO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 370.43, ALogP 3.25, HBA 6, HBD 2, PSA 99.42, QED 0.81
Compound (SMILES): Cc1ccn2c(c1)nc(=S)n2C(=O)c1ccco1
InChIKey: WEMDHWPGBSXDJT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.29, ALogP 2.46, HBA 6, HBD 0, PSA 52.44, QED 0.63
Compound (SMILES): COCCn1c(N)c(C(=O)OCc2ccccc2)c2nc3ccccc3nc21
InChIKey: WQZACISPMLLFNS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.42, ALogP 3.17, HBA 7, HBD 1, PSA 92.26, QED 0.52
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc(C(=O)O)c2-c1ccc2ccccc2c1
InChIKey: IPGCPQVGKGPJDW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.38, ALogP 4.98, HBA 3, HBD 1, PSA 71.44, QED 0.47
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(-n4nc(C)cc4C)cc3)sc2c1
InChIKey: OKJSWIBYUUFAFM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.46, ALogP 4.36, HBA 6, HBD 1, PSA 69.04, QED 0.57