lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: QJZLVWJIPPQXFM-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 415.49, ALogP 3.87, HBA 3, HBD 3, PSA 87.3, QED 0.53
Compound (SMILES): S=C(NCCc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: SUKWJNKOGMNONN-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 415.61, ALogP 4.51, HBA 2, HBD 1, PSA 18.51, QED 0.6
Compound (SMILES): CC(=O)CC(=O)Nc1ccn(-c2ccccc2)n1
InChIKey: XSOQZJVFLBHDNX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 243.27, ALogP 1.79, HBA 4, HBD 1, PSA 63.99, QED 0.83
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2C1=O
InChIKey: QXDKEVPMNFLNRR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.39, ALogP 2.72, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): Cc1nc(Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2nnn(Cc3ccccc3)c2n1
InChIKey: WQNLKODYHUFRET-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 449.54, ALogP 3.11, HBA 8, HBD 1, PSA 105.9, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)c1ccc(Br)o1
InChIKey: GGVNUSMQAGOBEE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.15, ALogP 2.13, HBA 4, HBD 2, PSA 80.57, QED 0.84
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc4c(c3)CC(c3ccccc3)OC4=O)CC2)cc1
InChIKey: ODSOINFTMORQFH-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 442.52, ALogP 4.11, HBA 5, HBD 0, PSA 59.08, QED 0.57
Compound (SMILES): FC(F)(F)c1cc(Nc2ccccc2)nc(-c2ccccn2)n1
InChIKey: CHACNMTZSNLFAT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 316.29, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): COC(=O)CN(C)C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1
InChIKey: DYFVFLNWPPBHDS-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 413.5, ALogP 0.58, HBA 6, HBD 0, PSA 96.46, QED 0.61
Compound (SMILES): COC(=O)C(NS(=O)(=O)c1ccc(F)cc1)c1ccccc1
InChIKey: WBDOBAISZXGAPS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.35, ALogP 2.02, HBA 4, HBD 1, PSA 72.47, QED 0.85
Compound (SMILES): Cc1nn(C(C)(C)C)c(OC(=O)c2ccc(Br)o2)c1Sc1ccccc1
InChIKey: XAFSNMGPXHHNNV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.34, ALogP 5.67, HBA 6, HBD 0, PSA 57.26, QED 0.49
Compound (SMILES): CC(=O)c1ccc(-n2nncc2C)cc1
InChIKey: YSCINTCKQFWZEM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 201.23, ALogP 1.78, HBA 4, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: RXNOIWINXHUOMK-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 336.35, ALogP 3.07, HBA 4, HBD 2, PSA 80.42, QED 0.57
Compound (SMILES): COc1ccc(C2=NN(C(=O)COc3ncnc4ccccc34)C(c3ccco3)C2)cc1
InChIKey: WTQIDARXWXLRMR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 428.45, ALogP 3.99, HBA 7, HBD 0, PSA 90.05, QED 0.46
Compound (SMILES): CCOc1cc(-c2nc(-c3ccccc3OC)no2)cc(OCC)c1OCC
InChIKey: PJPGIAYPQOPGQQ-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 384.43, ALogP 4.61, HBA 7, HBD 0, PSA 75.84, QED 0.53
Compound (SMILES): CCc1nc(NCCCN2CCOCC2)c2oc3ccccc3c2n1
InChIKey: GOGQENSDSSMFKU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.43, ALogP 3.07, HBA 6, HBD 1, PSA 63.42, QED 0.7
Compound (SMILES): COc1ccc(CCNC(=S)NC(=O)/C=C/c2ccc(C)cc2)cc1OC
InChIKey: DOTNOMWLVMTYMN-PKNBQFBNSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.5, ALogP 3.26, HBA 4, HBD 2, PSA 59.59, QED 0.57
Compound (SMILES): CC(C)c1ccc(NC(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: AKMSPDIHVXRYDB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.48, ALogP 6.64, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): COc1ccccc1OCCOCCOc1c(C)cc(C)cc1Br
InChIKey: KHGYSAVEHKWRRE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.29, ALogP 4.55, HBA 4, HBD 0, PSA 36.92, QED 0.58
Compound (SMILES): O=S(=O)(NCc1ccccc1Cl)c1ccc(-n2cccn2)cc1
InChIKey: NTDLYWQRWOPZSP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.83, ALogP 3, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): O=C(NC(C(=O)c1ccccc1)N1CCOCC1)c1ccccc1
InChIKey: JHRXPPYVCZSHFQ-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 324.38, ALogP 1.96, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): Cc1c(NP(C)(=O)Oc2ccc(C(C)C)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: ZMIXIWMWUHYFII-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.43, ALogP 4.92, HBA 5, HBD 1, PSA 65.26, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)Cc3c2nc(N)c(C#N)c3N)cc1
InChIKey: IXAYZFYDXRXTTG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.38, ALogP 2.64, HBA 5, HBD 2, PSA 109.03, QED 0.84
Compound (SMILES): COc1ccc(-c2cc3ccccc3n2CC(O)CN2CCN(CCO)CC2)cc1
InChIKey: PUPJUOFXSFHWKW-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 409.53, ALogP 2.29, HBA 6, HBD 2, PSA 61.1, QED 0.6
Compound (SMILES): CCc1ccc(N2C(=O)NC(=O)/C(=C\NCCN(CC)CC)C2=O)cc1
InChIKey: NFQGXMKPDYADNY-DTQAZKPQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.44, ALogP 1.65, HBA 5, HBD 2, PSA 81.75, QED 0.42
Compound (SMILES): CC(C)OC(=O)CC12CN3CN(C1)CC(CC(=O)OC(C)C)(C3)C2=O
InChIKey: WEDSEQJKTCJKIC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.43, ALogP 0.81, HBA 7, HBD 0, PSA 76.15, QED 0.65
Compound (SMILES): CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(N)=O)C1
InChIKey: XNOWJSPFPQOOGL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.6, ALogP 1.5, HBA 7, HBD 2, PSA 122.04, QED 0.65
Compound (SMILES): Nc1nc(SCc2ccccc2)nc(O)c1-c1ccccc1
InChIKey: GNFKDFXYMIFLAX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 309.39, ALogP 3.72, HBA 5, HBD 2, PSA 72.03, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Br)cn2)cc1OC
InChIKey: NWBBYKDOQNLXDE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.19, ALogP 3.51, HBA 4, HBD 2, PSA 72.48, QED 0.88
Compound (SMILES): O=C(CCN1C(=O)COc2ccccc21)NCc1ccco1
InChIKey: DBSLKYIHPYBDLA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 300.31, ALogP 1.71, HBA 4, HBD 1, PSA 71.78, QED 0.91
Compound (SMILES): CC(=O)c1ccc(OCC(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cc1
InChIKey: IDGNEPYWAHGLGG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.57, ALogP 3.39, HBA 5, HBD 0, PSA 53.09, QED 0.65
Compound (SMILES): C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1
InChIKey: JAPVOMNPNPQHNK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.53, ALogP 5.23, HBA 7, HBD 2, PSA 76.14, QED 0.51
Compound (SMILES): O=C1C2C3C=CC(C3=C3CCCCC3)C2C(=O)N1c1ccccc1
InChIKey: VGVPAIMZXLCLBI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.4, ALogP 3.87, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): O=C(NCC1OCCc2ccccc21)c1ccc(NC(=O)c2ccccc2Cl)cc1
InChIKey: DDWHVNHALOICSG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.9, ALogP 4.64, HBA 3, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1
InChIKey: NUKOAACTLSCAKB-MDZDMXLPSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 367.4, ALogP 2.97, HBA 5, HBD 0, PSA 75.92, QED 0.46
Compound (SMILES): CCOC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)ccc12
InChIKey: VYUOAGXFYYGJMP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.44, ALogP 1.99, HBA 8, HBD 1, PSA 105.09, QED 0.54
Compound (SMILES): CCOc1ccc(NC(=O)N(C2CCCCC2)C(C)c2ccncc2)cc1
InChIKey: XEYVOAAFCVJQIS-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 367.49, ALogP 5.41, HBA 3, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): COc1cc(C)ccc1OCc1cc(C(=O)N2CCN(C)C[C@@H]2c2ccccc2)no1
InChIKey: DNIFFDXXODLACY-OAQYLSRUSA-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 421.5, ALogP 3.7, HBA 6, HBD 0, PSA 68.04, QED 0.6
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CC(C)c3ccccc3)cc2)n1
InChIKey: PYSLSHYZMGMNRC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.5, ALogP 3.72, HBA 5, HBD 2, PSA 101.05, QED 0.62
Compound (SMILES): Cc1ccc(CCNC(=O)c2nnn(-c3cccc(C)c3)c2N)cc1
InChIKey: FFWOJVCSOBOCIX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.41, ALogP 2.44, HBA 5, HBD 2, PSA 85.83, QED 0.75
Compound (SMILES): O=[N+]([O-])c1c(-c2cn[nH]c2)n[nH]c1-c1cn[nH]c1
InChIKey: OMPHEYNAVULYPH-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 245.2, ALogP 1.1, HBA 5, HBD 3, PSA 129.18, QED 0.47
Compound (SMILES): NC(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: OXNMRMBSZIPWFI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 289.72, ALogP 3.08, HBA 2, HBD 3, PSA 84.22, QED 0.81
Compound (SMILES): CCOc1ccc(CNc2ccc3c(c2)ncn3C)cc1
InChIKey: IFJIDNKDMZHYLE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.36, ALogP 3.58, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCC(CO)C2)c1
InChIKey: BBTZNPGKJLSFKJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.44, ALogP 1.66, HBA 6, HBD 2, PSA 88.1, QED 0.61
Compound (SMILES): CCCCn1c(=O)n(Cc2nnc(-c3ccccc3)o2)c(=O)c2c1ncn2C1CCCC1
InChIKey: NOSQBOHDPVYFSE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 3.37, HBA 9, HBD 0, PSA 100.74, QED 0.44
Compound (SMILES): Cc1cccc2cc(C3CC(c4ccco4)=NN3S(C)(=O)=O)c(Cl)nc12
InChIKey: GXOQVHOJFUXKPY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.86, ALogP 3.9, HBA 5, HBD 0, PSA 75.77, QED 0.64
Compound (SMILES): COc1ccc(C(=O)O)cc1NC(=S)NC(=O)Cc1ccc(Cl)cc1
InChIKey: LOIPZMAPYHJAFJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.84, ALogP 3.1, HBA 4, HBD 3, PSA 87.66, QED 0.69
Compound (SMILES): COc1ccc(Nc2c(-c3ccc(C)o3)nc3ccc(Cl)cn23)cc1
InChIKey: SKOQYWARCQVLEU-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 353.81, ALogP 5.31, HBA 5, HBD 1, PSA 51.7, QED 0.54
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1ccccc1C
InChIKey: YDZKXFVWJQBRDV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.34, ALogP 3.66, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CC(C)c1ccc2oc(-c3ccc(NC(=O)c4nc[nH]n4)cc3)nc2c1
InChIKey: BKEXJFXCLZFGNN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.38, ALogP 3.99, HBA 5, HBD 2, PSA 96.7, QED 0.58
Compound (SMILES): Nc1nc(N2C(=O)C3CC=CCC3C2=O)nn1-c1ccccc1
InChIKey: BRQJUXMVCVVPRO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.33, ALogP 1.31, HBA 6, HBD 1, PSA 94.11, QED 0.67
Compound (SMILES): O=C(CCN1C[C@H]2CC[C@H](CC2)C1)c1cccs1
InChIKey: MDTUYJDHQSNGOY-BETUJISGSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 263.41, ALogP 3.44, HBA 3, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C(C[n+]1ccc(C(=O)NN=Cc2ccc(O)cc2)cc1)c1ccccc1.[Br-]
InChIKey: QDZFRPXFRBOEDX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 360.39, ALogP 2.33, HBA 4, HBD 2, PSA 82.64, QED 0.31
Compound (SMILES): CCCCN(C)C(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12
InChIKey: OPKDBXYZIGYRJI-UHFFFAOYSA-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 = 5369 nM (pChEMBL 5.269999980926514)
Descriptors: MW 383.46, ALogP 2.07, HBA 7, HBD 2, PSA 104.52, QED 0.58
Compound (SMILES): COc1ccc(-n2c(S)nnc2-c2ccco2)cc1
InChIKey: IUUXUQJNQPJBCJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.32, ALogP 2.82, HBA 6, HBD 1, PSA 53.08, QED 0.75
Compound (SMILES): CCOc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: PDQBTCAOOCLJMA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.53, ALogP 3.82, HBA 4, HBD 0, PSA 66.92, QED 0.66
Compound (SMILES): COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC
InChIKey: YHRKPNJHVKKMIB-QZTJIDSGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.54, ALogP 1.92, HBA 7, HBD 1, PSA 99.1, QED 0.63
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCCN3CCOCC3)nc(C)nc21
InChIKey: ZFKWAOJRSWWQOQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.49, ALogP 3.09, HBA 7, HBD 1, PSA 68.1, QED 0.66
Compound (SMILES): COC(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIKey: QNYNVGKZRDNFSN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 291.76, ALogP 1.59, HBA 4, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): COc1ccc(/C=C\C(=O)NCc2ccc3c(c2)cc(C)n3C)cc1OC
InChIKey: KVOCEKQRMUEHDD-YFHOEESVSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.45, ALogP 3.83, HBA 4, HBD 1, PSA 52.49, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(F)cc2)c1
InChIKey: GRFCLYLDLHMARH-JXMROGBWSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.3, ALogP 3.68, HBA 2, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): CCOc1ccc(CNC(=O)C(C)n2ncn3cccc3c2=O)cc1
InChIKey: JZSYJJDPOBEHNF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.38, ALogP 1.77, HBA 6, HBD 1, PSA 77.63, QED 0.74
Compound (SMILES): COc1cccc(-c2ccc(=O)n(CC(=O)Nc3ccc(S(=O)(=O)NCC(C)C)cc3)n2)c1
InChIKey: VOINNENSNWFUNQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.55, ALogP 2.49, HBA 7, HBD 2, PSA 119.39, QED 0.5
Compound (SMILES): CC(C)CN(C(=O)COC(=O)c1cc2ccccc2oc1=O)C1CCS(=O)(=O)C1
InChIKey: BDMHENCMSIONEB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.47, ALogP 1.62, HBA 7, HBD 0, PSA 110.96, QED 0.51
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(C)c2C)cc1
InChIKey: URKAHCOPFWIFHT-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 333.43, ALogP 5.09, HBA 2, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): CCN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)c2ccccc2S3(=O)=O)CC1
InChIKey: BSGCLGKLOVPUGV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 507.59, ALogP 3.6, HBA 5, HBD 0, PSA 78, QED 0.54
Compound (SMILES): Cc1[nH]c2c([N+](=O)[O-])cccc2c1C
InChIKey: ONCCVOJTXZBTDY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 190.2, ALogP 2.69, HBA 2, HBD 1, PSA 58.93, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)NCCN(C)C)C(c1cccs1)N(C)C2=O
InChIKey: CTUVQGKZLKKYKX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 417.53, ALogP 2.35, HBA 6, HBD 1, PSA 71.11, QED 0.75
Compound (SMILES): O=C1CN(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C(c2ccc(F)cc2)c2cc(Cl)ccc2N1
InChIKey: CHRYZCFGKROJFA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 542.03, ALogP 4.84, HBA 4, HBD 1, PSA 86.79, QED 0.51
Compound (SMILES): CC1CCc2sc(C(=O)N3CCC(C(N)=O)CC3)cc2C1
InChIKey: CHPVUNJEMRXVEP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 306.43, ALogP 2.21, HBA 3, HBD 1, PSA 63.4, QED 0.91
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cn1)c1cccnc1
InChIKey: OPIPFKZJYHMDPN-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 244.21, ALogP 1.64, HBA 5, HBD 1, PSA 98.02, QED 0.65
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(-c2ccccc2)cc1
InChIKey: YOVOGPYHFUQCOX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 274.32, ALogP 4, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cccnc1
InChIKey: DLHGUNPTGONJRD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 246.7, ALogP 2.67, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)=C(O)C1
InChIKey: MNSNMKQVZCREDU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.53, ALogP 5.12, HBA 5, HBD 1, PSA 80.67, QED 0.65
Compound (SMILES): O=C(NNC1CC(=O)N(c2ccc(Br)cc2)C1=O)c1cccnc1
InChIKey: NTYHUMKKCXMJIV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.21, ALogP 1.41, HBA 5, HBD 2, PSA 91.4, QED 0.61
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3cccs3)cc2)s1
InChIKey: WTPRTNHBCHQUHY-JXMROGBWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 479.63, ALogP 3.49, HBA 8, HBD 3, PSA 113.08, QED 0.35
Compound (SMILES): CCCS(=O)(=O)NCCc1sc2nc(-c3ccc(Cl)cc3)nn2c1C
InChIKey: NQOUSIMASXSLGA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 398.94, ALogP 3.29, HBA 6, HBD 1, PSA 76.36, QED 0.66
Compound (SMILES): O=C(CCNC(=O)N1CCn2c1nc1ccccc12)NCc1ccccc1Cl
InChIKey: RYYIHIMKWOBMIN-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 397.87, ALogP 2.93, HBA 4, HBD 2, PSA 79.26, QED 0.69
Compound (SMILES): O=C(CC1Sc2ccccc2NC1=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: PYPLLNCCLNXPDB-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 343.36, ALogP 3.04, HBA 5, HBD 2, PSA 101.34, QED 0.66
Compound (SMILES): CCc1cccc(CC)c1N=C(S)Nc1ccccc1
InChIKey: JJPFWXWDYUHKTD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.43, ALogP 4.84, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(Cc2ccccc2)CC1
InChIKey: GHBRCOPIOLTTKV-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 462.5, ALogP 4.19, HBA 6, HBD 0, PSA 62.47, QED 0.4
Compound (SMILES): CC(=O)OC1CC2(C)C(=O)CCC2C2CCc3cc(O)ccc3C12
InChIKey: BLVNRNYSOFGQBE-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 328.41, ALogP 3.36, HBA 4, HBD 1, PSA 63.6, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)NNC(=O)C(C)Oc2ccc(C(C)C)cc2)c(OC)c1
InChIKey: MWLVUTUYGRASBK-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 401.46, ALogP 3.45, HBA 5, HBD 3, PSA 97.92, QED 0.62
Compound (SMILES): CCC(Sc1nc2ccccc2s1)C(=O)Nc1nnc(C)s1
InChIKey: GDWBSMRDXYCJMY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.49, ALogP 3.97, HBA 7, HBD 1, PSA 67.77, QED 0.71
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)C(C)C)sc2c1
InChIKey: HSHKPMFSIZIFBZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.51, ALogP 3.25, HBA 5, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc(C(=O)OC)c1
InChIKey: HALWJVQHOIRTRS-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 418.43, ALogP 1.95, HBA 7, HBD 2, PSA 127.87, QED 0.71
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCc3cccc(C(=O)O)c3)c(Cl)c2)N1
InChIKey: DMBRLVRHQXWDMG-RIYZIHGNSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 372.76, ALogP 2.8, HBA 4, HBD 3, PSA 104.73, QED 0.55
Compound (SMILES): CN(C)c1nc(N2CCN(c3ccccc3)CC2)c(C#N)c(=O)o1
InChIKey: ZXHHUCWBESRIHA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.37, ALogP 1.3, HBA 7, HBD 0, PSA 76.61, QED 0.84
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccn4)CC3)c3ccccc3c2=O)cc1
InChIKey: NAGXLSKTCQEABE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 498.54, ALogP 1.87, HBA 8, HBD 1, PSA 109.66, QED 0.43
Compound (SMILES): Cc1conc1NC(c1cccs1)c1ccc2cccnc2c1O
InChIKey: LEOQDIYGKYAGMA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 337.4, ALogP 4.5, HBA 6, HBD 2, PSA 71.18, QED 0.57
Compound (SMILES): COc1cc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc(OC)c1OC
InChIKey: AGNHWCDEVGHOKL-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 418.45, ALogP 5.08, HBA 6, HBD 1, PSA 82.82, QED 0.47
Compound (SMILES): CCc1ccc(NC(=O)C(C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1
InChIKey: WKZJKQLKIHQPAV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 511.56, ALogP 4.45, HBA 7, HBD 2, PSA 144.71, QED 0.25
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)n1
InChIKey: JRHPCHCZLFJRNI-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 433.83, ALogP 3.81, HBA 9, HBD 0, PSA 125.43, QED 0.19
Compound (SMILES): C[C@@H]1Cc2c(O)c(O)cc(O)c2C(=O)O1
InChIKey: WWWGLKAMMZTBJU-SCSAIBSYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 210.19, ALogP 0.9, HBA 5, HBD 3, PSA 86.99, QED 0.34