lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1=C(c2nc3ccccc3s2)C(=O)CN1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HRSUAKDDZBRPOA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.4, ALogP 2.06, HBA 8, HBD 2, PSA 131.46, QED 0.51
Compound (SMILES): O=C(Nc1ccc(/C=C/c2nc3ccccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: JQKYQXQJCJPZPX-JLHYYAGUSA-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 408.38, ALogP 6.27, HBA 3, HBD 1, PSA 55.13, QED 0.43
Compound (SMILES): Cc1nc2sc3c(c2c2nnc(SCC(=O)NCc4ccco4)n12)CCCC3
InChIKey: YJKJJNYITUWYHD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.53, ALogP 3.53, HBA 8, HBD 1, PSA 85.32, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc1
InChIKey: YDKVJJAUDIXXIU-XNTDXEJSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 495.54, ALogP 4.48, HBA 7, HBD 2, PSA 115.21, QED 0.28
Compound (SMILES): CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIKey: TWAMJCSLQGVERC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 479.53, ALogP 2.91, HBA 7, HBD 0, PSA 96.44, QED 0.5
Compound (SMILES): CCCCN=C(S)NCc1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: KPHIKRVPDWPCAW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.49, ALogP 4.22, HBA 1, HBD 3, PSA 40.18, QED 0.33
Compound (SMILES): CN1/C(=C\C(=O)C(F)F)C(C)(C)c2ccccc21
InChIKey: CKCHXILVOSFDLS-WQLSENKSSA-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 251.28, ALogP 3.13, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): N=C(NOC(=O)c1cccs1)c1ccccc1
InChIKey: MRCLIPQMZZXXRE-UHFFFAOYSA-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 246.29, ALogP 2.44, HBA 4, HBD 2, PSA 62.18, QED 0.49
Compound (SMILES): O=C(CSc1ncnc2scc(-c3ccc(F)cc3)c12)c1ccc2c(c1)OCCO2
InChIKey: QVOFYRMUYITPBU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 438.51, ALogP 5.24, HBA 7, HBD 0, PSA 61.31, QED 0.24
Compound (SMILES): O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)c1ccc(Cl)c(Cl)c1
InChIKey: YOMSYJUNSSUQQB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.32, ALogP 4.66, HBA 8, HBD 0, PSA 86.7, QED 0.3
Compound (SMILES): CCOc1cccc(-n2nnnc2-c2ccc(OC)cc2)c1
InChIKey: ZLAZENKFQYTDGL-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 296.33, ALogP 2.74, HBA 6, HBD 0, PSA 62.06, QED 0.72
Compound (SMILES): Cc1nn(S(=O)(=O)c2cccs2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: KVMODNCYYBQQGF-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 395.49, ALogP 3.86, HBA 8, HBD 0, PSA 95.1, QED 0.48
Compound (SMILES): S=C(Nc1ccccc1)N1CCCCCC1
InChIKey: ULNNAURUINOGHW-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 234.37, ALogP 3.26, HBA 1, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): Cc1cc(-c2nnco2)c(C)n1-c1ccccc1
InChIKey: BBHQIDKHQRYTRC-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 239.28, ALogP 3.14, HBA 4, HBD 0, PSA 43.85, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1
InChIKey: CHJIRYRJQXOZGL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 4.52, HBA 2, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CCOC(=O)C1=Nc2ccccc2C1=[N+]=[N-]
InChIKey: HHXBUEDUJDFQEA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 215.21, ALogP 1.35, HBA 3, HBD 0, PSA 75.06, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(CC(=O)N3CCCC3)c3ccccc23)C1=O
InChIKey: FFISPKHWANOTSZ-KQWNVCNZSA-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 501.61, ALogP 4.81, HBA 7, HBD 1, PSA 80.64, QED 0.28
Compound (SMILES): CCCSC1=N/C(=C\C=C\c2ccco2)C(=O)S1
InChIKey: NJAKAYNSGVTTFF-PGACXJNKSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.39, ALogP 3.95, HBA 5, HBD 0, PSA 42.57, QED 0.78
Compound (SMILES): Cc1cc(C)nc(NNC(=O)c2ccccc2O)n1
InChIKey: CXZWQMLPAVCXGA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.28, ALogP 1.56, HBA 5, HBD 3, PSA 87.14, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(OCc2nc3ccccc3s2)c(Cl)c1)N1CCOCC1
InChIKey: GGJNSOLGJUCUGC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.93, ALogP 3.55, HBA 6, HBD 0, PSA 68.73, QED 0.63
Compound (SMILES): Cc1c[nH]c2cccc(OCC(O)CNC(C)(C)C)c12.Cl
InChIKey: RYWYJFFZUWUUIY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.38, ALogP 2.6, HBA 3, HBD 3, PSA 57.28, QED 0.79
Compound (SMILES): CSc1cccc(NC(=O)c2nnn(Cc3ccccc3)c2N)c1
InChIKey: ZXKDIFBLLVQOKO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.42, ALogP 2.88, HBA 6, HBD 2, PSA 85.83, QED 0.7
Compound (SMILES): O=C(CCCCCNc1nc(S)nc2ccccc12)N1CCN(c2ccccn2)CC1
InChIKey: UNDOMHCGBQTUTD-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 436.59, ALogP 3.63, HBA 7, HBD 2, PSA 74.25, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)N(C2CCCCC2)C(C)c2ccco2)c(OC)c1
InChIKey: MWICCXXUXBPYKY-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 372.47, ALogP 5.22, HBA 4, HBD 1, PSA 63.94, QED 0.75
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cn1
InChIKey: SCFVRBDHVFEHCW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 209.25, ALogP 2.93, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Cc1nn2c(nc(O)c3ccccc32)c1C=O
InChIKey: PSEATALZDITBAR-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 227.22, ALogP 1.71, HBA 5, HBD 1, PSA 67.49, QED 0.64
Compound (SMILES): Cn1c(-c2ccc(F)cc2)cnc1NCc1ccc(F)cc1
InChIKey: BPOLNIQRAQRPDW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 299.32, ALogP 3.98, HBA 3, HBD 1, PSA 29.85, QED 0.79
Compound (SMILES): Cc1ccc(CNC(=O)c2cn(C)c(=O)c3c2c2ccccc2n3C)o1
InChIKey: LVEFXEWNHXWTFD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.39, ALogP 2.86, HBA 5, HBD 1, PSA 69.17, QED 0.62
Compound (SMILES): c1ccc2sc(C3CCN(Cc4nnnn4Cc4ccc5c(c4)OCO5)CC3)nc2c1
InChIKey: QQCLDHVMRNBILX-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 434.53, ALogP 3.44, HBA 9, HBD 0, PSA 78.19, QED 0.48
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(Br)s2)cs1
InChIKey: PRHFTISODISOTF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.21, ALogP 3.59, HBA 4, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): Cc1ccc(C2=NN=C(Nc3ccc(F)cc3)SC2)cc1
InChIKey: YAIWJNKNIDSWCJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.37, ALogP 4.05, HBA 4, HBD 1, PSA 36.75, QED 0.91
Compound (SMILES): CCN(CC)c1cc2nonc2c2nonc12
InChIKey: WQFNRBDWQHRFGJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 233.23, ALogP 1.61, HBA 7, HBD 0, PSA 81.08, QED 0.68
Compound (SMILES): CCn1c(S)nnc1-c1ccc2ncccc2c1
InChIKey: FHHRJWWSYATCJT-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 256.33, ALogP 2.8, HBA 5, HBD 1, PSA 43.6, QED 0.72
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cccc2ccccc12)C(Cl)(Cl)Cl
InChIKey: ASVZHKGQNHXEDR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 438.68, ALogP 5.53, HBA 4, HBD 1, PSA 64.63, QED 0.46
Compound (SMILES): CCCCOc1ccc(NC(=O)Cn2c(=O)ccc3c(C)cc(C)nc32)cc1
InChIKey: WCTCSTCZKIUUEC-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 379.46, ALogP 3.83, HBA 5, HBD 1, PSA 73.22, QED 0.63
Compound (SMILES): Cc1nc(OCc2ccccc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4
InChIKey: FTVUNPXZBQPQSZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.5, ALogP 4.98, HBA 6, HBD 0, PSA 57.13, QED 0.49
Compound (SMILES): Nc1cc2nc[nH]c2cc1N
InChIKey: SJVPHAOWYMKBPE-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 148.17, ALogP 0.73, HBA 3, HBD 3, PSA 80.72, QED 0.48
Compound (SMILES): CC(=O)c1ccc(NC(=O)C(C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1
InChIKey: KTPDIMBPWGDQOJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 502.5, ALogP 4.15, HBA 6, HBD 2, PSA 118.64, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)CC(=O)c2cccc(F)c2)c(O)c1
InChIKey: SHNUBKCHZZITIP-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 272.28, ALogP 3.3, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): Cc1cc(C(=O)COC(=O)CC2Sc3ccccc3NC2=O)c(C)n1-c1ccc(Br)cc1
InChIKey: URIPJQYCDYXTOX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 513.41, ALogP 5.09, HBA 6, HBD 1, PSA 77.4, QED 0.37
Compound (SMILES): CC(=O)Nc1cccc(Oc2ccc(-c3noc(C)n3)cc2)c1
InChIKey: IEDQOSUJWFLEGQ-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 309.33, ALogP 3.8, HBA 5, HBD 1, PSA 77.25, QED 0.79
Compound (SMILES): CCOc1ccccc1N(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(SC)cc1
InChIKey: KOGDCWJXKPVPPR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 450.58, ALogP 2.86, HBA 6, HBD 0, PSA 76.15, QED 0.58
Compound (SMILES): CCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-]
InChIKey: DXLHUHJKEMQMBH-PNNXLEGYSA-M
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 4614 nM (pChEMBL 5.340000152587891)
Descriptors: MW 457.15, ALogP 8.84, HBA 1, HBD 0, PSA 0, QED 0.19
Compound (SMILES): CCOC(=O)C(C)Sc1ncnc2c1nnn2-c1ccc(F)cc1
InChIKey: FPGQWIXTMXHRBN-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 347.38, ALogP 2.39, HBA 8, HBD 0, PSA 82.79, QED 0.4
Compound (SMILES): COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1O
InChIKey: YLHPIBGTWWOHJL-GHXNOFRVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.74, ALogP 3.4, HBA 5, HBD 1, PSA 68.12, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: UVRSRDSBVCZOIT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 402.33, ALogP 5.66, HBA 4, HBD 1, PSA 81.47, QED 0.44
Compound (SMILES): Clc1cc(Sc2ccc(Br)cc2)nnc1-c1ccccc1
InChIKey: ZIKJYYQTRBATKZ-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 377.69, ALogP 5.71, HBA 3, HBD 0, PSA 25.78, QED 0.58
Compound (SMILES): CN1CCc2c(n(CC(O)CN(CCO)CCO)c3ccccc23)C1=O.Cl
InChIKey: KCUBTAWZIQBAKW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.44, ALogP -0.08, HBA 6, HBD 3, PSA 89.17, QED 0.61
Compound (SMILES): Cc1cccc(N=C(S)NCc2ccc3c(c2)OCO3)c1C
InChIKey: UJTDOPHAENSSSF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.41, ALogP 3.74, HBA 3, HBD 2, PSA 42.85, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)CC(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIKey: AYEDAFCBYBLCBC-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.27, ALogP 3.22, HBA 6, HBD 0, PSA 90.65, QED 0.45
Compound (SMILES): NC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)c1ccc(Br)cc1
InChIKey: PQAVHWXDEXXRKK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.18, ALogP 3.03, HBA 5, HBD 1, PSA 107.82, QED 0.28
Compound (SMILES): Cc1ccc(CSC(Nc2ccc(F)cc2)=C(C#N)C#N)cc1
InChIKey: SXZXLSUWQJLZSZ-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 323.4, ALogP 4.74, HBA 4, HBD 1, PSA 59.61, QED 0.81
Compound (SMILES): N#C/C=C1\Sc2ccccc2C(=O)N1CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: GVNBQXUVOARBAP-FBHDLOMBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 468.56, ALogP 2.13, HBA 6, HBD 0, PSA 101.79, QED 0.64
Compound (SMILES): CCn1c(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc21
InChIKey: NERDWIVQEVZXNB-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 354.88, ALogP 4.03, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1N1C(=O)/C(=C\c2sccc2C)N=C1SCC(=O)NC1CC1
InChIKey: JEKBQPQHBREVFS-XNTDXEJSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 462, ALogP 4.47, HBA 6, HBD 1, PSA 71, QED 0.64
Compound (SMILES): CNC1=C([N+](=O)[O-])CC([N+](=O)[O-])=C(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)N1C
InChIKey: GBWBPBIQHKBUHK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 451.87, ALogP 1.94, HBA 8, HBD 2, PSA 137.13, QED 0.51
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccccc1C)C2=O
InChIKey: XKZIXQXQVDIDCC-SXGWCWSVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 499.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 266.3, ALogP 3.62, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1N1C(=O)[C@@H]2C(c3cccc(OC)c3OC)=NO[C@@H]2C1=O
InChIKey: NKTABOJNWQMFFW-QAPCUYQASA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 416.82, ALogP 2.66, HBA 7, HBD 0, PSA 86.66, QED 0.7
Compound (SMILES): Cc1nnc(NC(=O)C(C)Oc2ccc3c(C)cc(=O)oc3c2)s1
InChIKey: WRRPDOYKPXSJRK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.38, ALogP 2.67, HBA 7, HBD 1, PSA 94.32, QED 0.73
Compound (SMILES): COC(=O)CCCCCNc1ccc(C(=O)OC)cc1N
InChIKey: NNXAQKIRVMTURV-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 294.35, ALogP 2.2, HBA 6, HBD 2, PSA 90.65, QED 0.43
Compound (SMILES): COc1ccc(/C=C2\SC(NS(=O)(=O)c3cccs3)=NC2=O)cc1
InChIKey: HJLZRJRRWXWJPM-XFXZXTDPSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 31040 nM (pChEMBL 4.510000228881836)
Descriptors: MW 380.47, ALogP 2.71, HBA 6, HBD 1, PSA 84.83, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc(CCNc2cccc3ccccc23)c([N+](=O)[O-])c1
InChIKey: RHOGJKLRLPILQR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.34, ALogP 4.31, HBA 5, HBD 1, PSA 98.31, QED 0.53
Compound (SMILES): CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccccc5s4)nn23)cc1
InChIKey: VSPYYPOAUXGBCJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.56, ALogP 4.53, HBA 9, HBD 1, PSA 94.3, QED 0.36
Compound (SMILES): O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NCCN1CCN(c2ccccc2)CC1
InChIKey: LRRZMZKYAFQKNZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.97, ALogP 2.06, HBA 6, HBD 2, PSA 90.44, QED 0.53
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)cc1
InChIKey: NAAKIKHAHVUSCG-UKTHLTGXSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 3899 nM (pChEMBL 5.409999847412109)
Descriptors: MW 328.35, ALogP 2.12, HBA 5, HBD 1, PSA 71.78, QED 0.53
Compound (SMILES): N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccccc1Cl)C(=O)c1ccccc1
InChIKey: BERRLCGUJHDHIO-HMAPJEAMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.84, ALogP 5.25, HBA 4, HBD 0, PSA 67.89, QED 0.41
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(F)cc2)=C(C#N)C1CC(C)C
InChIKey: OGSWXVZVYRKBJK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.49, ALogP 4.61, HBA 5, HBD 1, PSA 69.96, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1
InChIKey: OOAIMARIRZHJJP-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 405.45, ALogP 1.93, HBA 4, HBD 1, PSA 86.79, QED 0.84
Compound (SMILES): Cc1ccc2oc(=O)c(/C=C(\O)c3ccccc3)nc2c1
InChIKey: YJCWVVMSKZPPEW-GDNBJRDFSA-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.3, ALogP 3.55, HBA 4, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)CNc2ccc(Br)cc2)cc1
InChIKey: WTTXLGNHKBNWNW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 7475 nM (pChEMBL 5.130000114440918)
Descriptors: MW 304.19, ALogP 4.05, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1
InChIKey: USAMZNUMCMWLSZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.72, ALogP 5.28, HBA 5, HBD 0, PSA 76.82, QED 0.48
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nc1cccc(NC(=O)c2ccco2)c1
InChIKey: QPAGYKLDKJQHMJ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 364.4, ALogP 4.17, HBA 4, HBD 2, PSA 80.57, QED 0.69
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccccc1[N+](=O)[O-]
InChIKey: BAVLYSBNEQORIY-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.35, ALogP 3.05, HBA 6, HBD 1, PSA 119.25, QED 0.65
Compound (SMILES): CCOC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2ccc(C(=O)NCCc3ccccc3)cc21
InChIKey: WGFQDDVXLDGILF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 475.5, ALogP 2.34, HBA 8, HBD 1, PSA 112.54, QED 0.37
Compound (SMILES): O=C(Cn1cc2c(n1)CCCC2)NCc1ccccn1
InChIKey: MGJALTNMTUIGRC-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 270.34, ALogP 1.47, HBA 4, HBD 1, PSA 59.81, QED 0.91
Compound (SMILES): Brc1ccc(-c2nc3ccccc3s2)s1
InChIKey: XTBLWPNBTNYBTN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.21, ALogP 4.79, HBA 3, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): CCCN1CCc2nc(S)nc(O)c2C1
InChIKey: VHYQWHQRBZHKRF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 225.32, ALogP 1.24, HBA 5, HBD 2, PSA 49.25, QED 0.59
Compound (SMILES): COc1cc(C2C3=C(O)c4ccccc4C3=Nc3nc(N)nc(O)c32)ccc1O
InChIKey: FHBIVFMULRTDGU-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.38, ALogP 3.03, HBA 8, HBD 4, PSA 134.08, QED 0.53
Compound (SMILES): Cc1cccc(OC(=O)n2c(=S)oc3cc(Cl)ccc32)c1
InChIKey: TXTFTYDDKAVFHN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.77, ALogP 4.97, HBA 5, HBD 0, PSA 44.37, QED 0.59
Compound (SMILES): Cc1cc(C)n2nc(C(=O)NCc3ccccc3)cc2n1
InChIKey: IFIFOGGSXIMZSW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 280.33, ALogP 2.28, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): COc1ccc(-c2nnc(S)n2-c2ccc(C)cc2)cc1OC
InChIKey: ZPDHCCBLCVTLJR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.41, ALogP 3.55, HBA 6, HBD 1, PSA 49.17, QED 0.74
Compound (SMILES): Clc1ccc(-c2nc3cc[nH]cc-3n2)cc1
InChIKey: NTGSJZOMUDMWHY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 229.67, ALogP 3.23, HBA 2, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): O=c1cc(C(F)(F)F)oc2c1ccc1ccccc12
InChIKey: WSRQNIQNYFDCDQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.2, ALogP 3.97, HBA 2, HBD 0, PSA 30.21, QED 0.58
Compound (SMILES): Cc1n[nH]c2c1C(c1c(C)nn(-c3ccccc3)c1Cl)C(C#N)=C(N)O2
InChIKey: KCGMCKBTYPWZOI-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 = 96070 nM (pChEMBL 4.019999980926514)
Descriptors: MW 366.81, ALogP 3.08, HBA 6, HBD 2, PSA 105.54, QED 0.72
Compound (SMILES): CCc1ccccc1NC1Nc2cc(C)nn2S1
InChIKey: KXHKXHFBHKUADB-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 = 10933 nM (pChEMBL 4.960000038146973)
Descriptors: MW 260.37, ALogP 3.07, HBA 5, HBD 2, PSA 41.88, QED 0.89
Compound (SMILES): COc1ccc(/C=C2\CCCC3C2=NN(C(=O)c2scnc2C)C3c2ccc(OC)cc2)cc1
InChIKey: HGLNKNXKPDBIBR-HMMYKYKNSA-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 473.6, ALogP 5.91, HBA 6, HBD 0, PSA 64.02, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2Oc2ccccc2)no1
InChIKey: KQQCGWCCZRHNLO-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 294.31, ALogP 4.03, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): Cc1ccc(-c2[nH]c(-c3ccccc3)nc2SCC(=O)NCC2CCCO2)cc1
InChIKey: MJWOQLMTVRSCSC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 407.54, ALogP 4.44, HBA 4, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): Cc1cc(C(=O)N2CCc3ccccc32)c2ccccc2n1
InChIKey: ZMRASYUSRZLLSF-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 288.35, ALogP 3.75, HBA 2, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])C(=O)NC1CCCCC1
InChIKey: MYBUANZGRGNVPO-SKAFZBRJSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7803 nM (pChEMBL 5.110000133514404)
Descriptors: MW 325.37, ALogP 3.51, HBA 4, HBD 1, PSA 96.03, QED 0.29
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnc2sc3ccccc3n12
InChIKey: PXRWSHAFLQLKGH-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 380.5, ALogP 4.01, HBA 6, HBD 0, PSA 50.5, QED 0.5