lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)O
InChIKey: QYYKWTUUCOTGNS-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00483
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.4, ALogP 3.03, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)O
InChIKey: QYYKWTUUCOTGNS-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95139
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.4, ALogP 3.03, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)O
InChIKey: QYYKWTUUCOTGNS-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95139
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.4, ALogP 3.03, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)O
InChIKey: QYYKWTUUCOTGNS-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P03886
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.4, ALogP 3.03, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)O
InChIKey: QYYKWTUUCOTGNS-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P03886
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.4, ALogP 3.03, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)O
InChIKey: QYYKWTUUCOTGNS-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P56556
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.4, ALogP 3.03, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)O
InChIKey: QYYKWTUUCOTGNS-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P56556
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.4, ALogP 3.03, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)O
InChIKey: QYYKWTUUCOTGNS-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P03901
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.4, ALogP 3.03, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)O
InChIKey: QYYKWTUUCOTGNS-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P03901
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.4, ALogP 3.03, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)O
InChIKey: QYYKWTUUCOTGNS-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00217
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.4, ALogP 3.03, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)O
InChIKey: QYYKWTUUCOTGNS-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00217
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.4, ALogP 3.03, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)O
InChIKey: QYYKWTUUCOTGNS-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95299
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.4, ALogP 3.03, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)O
InChIKey: QYYKWTUUCOTGNS-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95299
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.4, ALogP 3.03, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)O
InChIKey: QYYKWTUUCOTGNS-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P03923
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.4, ALogP 3.03, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)O
InChIKey: QYYKWTUUCOTGNS-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P03923
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.4, ALogP 3.03, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NCCc2ccccc2)c(O)c2ccccc21
InChIKey: ZYFYENMUGDNXCT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.47, ALogP 3.87, HBA 4, HBD 2, PSA 71.33, QED 0.58
Compound (SMILES): CCCOc1ccc(C(=O)CCNc2ccc(C)c(Cl)c2)cc1
InChIKey: LWICIUXSYAKXRD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.84, ALogP 5.12, HBA 3, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccccc2Cl)c1C
InChIKey: FRCYQWPLOQLUQC-CMDGGOBGSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.77, ALogP 3.97, HBA 3, HBD 1, PSA 59.16, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N3CCOCC3)cc2)cc1
InChIKey: QZFJCQNWJADDMA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 530.63, ALogP 4.52, HBA 6, HBD 2, PSA 104.12, QED 0.44
Compound (SMILES): O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1cc(F)c(F)cc1Cl
InChIKey: QGHKIXPKKVXVDV-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 410.8, ALogP 3.11, HBA 4, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): O=C1C2CCCCC2C(=O)N1c1cccc(OS(=O)(=O)c2ccccc2)c1
InChIKey: IMVNHOYBGDSRFC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.44, ALogP 3.13, HBA 5, HBD 0, PSA 80.75, QED 0.6
Compound (SMILES): CCOc1ccccc1NC(=O)N1CCC2(CC1)OCCO2
InChIKey: MCGCTABZKPYLEW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.36, ALogP 2.46, HBA 4, HBD 1, PSA 60.03, QED 0.93
Compound (SMILES): CCCCCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIKey: ORHINHMYBITJNE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 450.95, ALogP 2.95, HBA 8, HBD 1, PSA 98.98, QED 0.31
Compound (SMILES): COc1cccc(C2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCCN(C)C)c1OC
InChIKey: NMYYSPKGEKKNRQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.58, ALogP 3.5, HBA 8, HBD 1, PSA 96.61, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccccc2OC(F)F)c1
InChIKey: JVQQIBKYOLGZCY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 439.48, ALogP 3.39, HBA 5, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): Cc1ccc(Nc2nc(O)c3c(n2)CCCC3)cc1
InChIKey: HVPALABMYVKRLD-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 255.32, ALogP 3.11, HBA 4, HBD 2, PSA 58.04, QED 0.87
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1
InChIKey: AQURCBKLQRXXMM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.42, ALogP 3.74, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): COc1ccc(C(=O)/C=C/N(C)C)cc1OC
InChIKey: SUPCYQIUOSDKPA-BQYQJAHWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.28, ALogP 1.96, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)cc1OC
InChIKey: XUIRXAVILOMCOQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 441.51, ALogP 3.04, HBA 6, HBD 1, PSA 97.83, QED 0.63
Compound (SMILES): COC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc2c1CCC(C(C)(C)C)C2
InChIKey: NBJBGYVZDDHBBX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.56, ALogP 2.97, HBA 7, HBD 2, PSA 110.85, QED 0.72
Compound (SMILES): Cc1csc(CN(C)C(=O)CC2C(=O)NCCN2CC(C)(C)C)n1
InChIKey: JHLSKPVFWDTXFP-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 352.5, ALogP 1.65, HBA 5, HBD 1, PSA 65.54, QED 0.87
Compound (SMILES): COc1cccc(/C=C2\Sc3ccc(C(=O)NCc4cccnc4)cc3N(C)C2=O)c1
InChIKey: IFNCRQKRWXPYJZ-UUYOSTAYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.52, ALogP 4.13, HBA 5, HBD 1, PSA 71.53, QED 0.62
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCc1ccccn1
InChIKey: VHOAMLFVCBBBIP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.54, ALogP 2.92, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): O=C(NCc1ccccn1)C(=O)Nc1cccc2ccccc12
InChIKey: JRIKZJCXLKYYPZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.34, ALogP 2.49, HBA 3, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): Cc1csc(SCC(=O)NCc2ccc3c(c2)OCO3)n1
InChIKey: ZHZMJLQXYYSDMZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 322.41, ALogP 2.59, HBA 6, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1
InChIKey: RJZOMGNCKJOBPE-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 279.3, ALogP 2.81, HBA 3, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): FC(F)(F)c1nnc2c(Sc3ccccc3)nc3ccccc3n12
InChIKey: BQHLYYOWGVWXDC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.34, ALogP 4.45, HBA 5, HBD 0, PSA 43.08, QED 0.54
Compound (SMILES): O=C(O)c1ccc(N2Cc3ccccc3C2)cc1O
InChIKey: DFOUMKWDEKEKKG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 255.27, ALogP 2.61, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCN(c2ccccc2)CC1)C(=O)OCc1ccccc1
InChIKey: INAOZDUZWVMZJD-QHCPKHFHSA-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 503.6, ALogP 3.26, HBA 6, HBD 2, PSA 107.63, QED 0.43
Compound (SMILES): Cc1csc(NC(=O)c2cccnc2O)n1
InChIKey: YOHLKVNOKZZMGG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 235.27, ALogP 1.8, HBA 5, HBD 2, PSA 75.11, QED 0.83
Compound (SMILES): CC1CCCCC1NC(=O)CC1Oc2ccccc2NC1=O
InChIKey: VENJSIDPDOHHQY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 302.37, ALogP 2.47, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2n[nH]c(N)n2)c1
InChIKey: NXKONOQAUIUELG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 418.5, ALogP 1.94, HBA 7, HBD 3, PSA 134.07, QED 0.5
Compound (SMILES): CCCc1cc(C(=O)Nc2cc(Cl)ccc2O)no1
InChIKey: RIJUQNJMLWBVPS-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 280.71, ALogP 3.24, HBA 4, HBD 2, PSA 75.36, QED 0.84
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)COc1ccc2c(c1)CCC2
InChIKey: OAILPSOIKHFQJP-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 348.4, ALogP 1.72, HBA 5, HBD 2, PSA 93.73, QED 0.79
Compound (SMILES): COc1ccc(/C=C/CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)cc1
InChIKey: CVCISYVXDRUMPP-AATRIKPKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 434.58, ALogP 4.88, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): CCN(CC)CC.Oc1c(Br)cc(C2NC(c3ccccc3)=NO2)cc1Br
InChIKey: XZZMJVGPFACONT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 398.05, ALogP 3.9, HBA 4, HBD 2, PSA 53.85, QED 0.81
Compound (SMILES): Cn1c(Nc2ccccc2)nc2ccccc21
InChIKey: BASOYPSBRDWRDY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 223.28, ALogP 3.32, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(F)c(F)c1)c1ccccc1
InChIKey: YPOYBDMUHWWJPJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 369.39, ALogP 2.22, HBA 3, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)N/C=C/c2ccc(Cl)cc2)cc1
InChIKey: LVBXAEJQHXFHAC-ZHACJKMWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.76, ALogP 4.44, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C1CC/[N+](=C\c2ccccc2)[N-]1
InChIKey: BKFOLPLGOGKAKR-XYOKQWHBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 174.2, ALogP 1.34, HBA 1, HBD 0, PSA 34.18, QED 0.59
Compound (SMILES): Cc1nn(C)c(C)c1NC(=O)c1ccc(Cl)cc1
InChIKey: SHXIMZBLLKKQHA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 263.73, ALogP 2.94, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): N#Cc1cnc2sc3ccccc3n2c1=N
InChIKey: YRIBTSMAKJWVNU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 226.26, ALogP 1.9, HBA 5, HBD 1, PSA 64.94, QED 0.64
Compound (SMILES): COc1ccccc1/C=C/C(=C1/C(=O)N(c2ccccc2)N=C1C)c1ccc(C)cc1
InChIKey: IVZDVNROUSBGJQ-AAVFARQKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 408.5, ALogP 5.89, HBA 3, HBD 0, PSA 41.9, QED 0.49
Compound (SMILES): O=C(O)CC(c1cccc(Cl)c1)n1cccc1
InChIKey: VPPORQUVYWUVCY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 249.7, ALogP 3.21, HBA 2, HBD 1, PSA 42.23, QED 0.9
Compound (SMILES): Fc1ccc(-c2nnc3sc(C4COc5ccccc5O4)nn23)cc1
InChIKey: NHKJEYJACBRRFO-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 354.37, ALogP 3.5, HBA 7, HBD 0, PSA 61.54, QED 0.55
Compound (SMILES): Cc1sc2nc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)nc(O)c2c1C
InChIKey: JWXFOJJHFNTLGM-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 471.68, ALogP 6.06, HBA 9, HBD 1, PSA 76.72, QED 0.34
Compound (SMILES): COc1ccc(CNC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1
InChIKey: XMDMAMVWPJFRRY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.38, ALogP 1.8, HBA 5, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): CN(C)C(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1
InChIKey: USYXJDSJDMFVLN-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.5, ALogP 4.19, HBA 7, HBD 0, PSA 72.12, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)no1
InChIKey: FZLIBLPYVZNDSB-XFXZXTDPSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 393.52, ALogP 3.66, HBA 7, HBD 1, PSA 75.44, QED 0.6
Compound (SMILES): CC1CCc2c(sc(NC(=O)c3ccccc3C(=O)O)c2C#N)C1
InChIKey: VEFDDNXLAAAOIT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.4, ALogP 3.7, HBA 4, HBD 2, PSA 90.19, QED 0.89
Compound (SMILES): C=CCn1c(SCc2nc(O)c3c(-c4ccccc4)csc3n2)nnc1-c1ccccc1F
InChIKey: KYVAMJHDAAJKBO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 475.57, ALogP 5.94, HBA 8, HBD 1, PSA 76.72, QED 0.23
Compound (SMILES): Cc1ccc(C2=C/C(=C/c3cccnc3)C(=O)O2)c(C)c1
InChIKey: BFMNDFYLVCPKBK-DHDCSXOGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.32, ALogP 3.68, HBA 3, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): CCN(CC)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIKey: CCMOUPDFWPUCRA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 363.28, ALogP 2.08, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): Cc1nc(OCc2ccccc2)c2ccccc2n1
InChIKey: MOOFDTSQAZINTG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 250.3, ALogP 3.52, HBA 3, HBD 0, PSA 35.01, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1[N+](=O)[O-]
InChIKey: HDDCNNCAWIATQF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 363.37, ALogP 4.6, HBA 5, HBD 2, PSA 93.5, QED 0.49
Compound (SMILES): Cc1c(CNCCc2ccccc2Cl)c(C(=O)O)c(C)n1-c1ccccc1
InChIKey: OWGRLYLIBLJNII-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.89, ALogP 4.78, HBA 3, HBD 2, PSA 54.26, QED 0.58
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc32)cc1
InChIKey: QGBWJIZEUSBTCM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 459.36, ALogP 5.47, HBA 6, HBD 1, PSA 69.04, QED 0.39
Compound (SMILES): Cc1ccc(CNc2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)[n+]2[O-])cc1
InChIKey: JZZUOFLDLMKCCM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.77, ALogP 2.99, HBA 6, HBD 1, PSA 99.93, QED 0.33
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NNC(=O)Nc3ccc(Cl)cc3)ccc21
InChIKey: AYJAKCXTRZBMTI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.83, ALogP 3.48, HBA 4, HBD 3, PSA 88.05, QED 0.62
Compound (SMILES): COC(=O)c1ccc(CSc2nccn2C)cc1
InChIKey: OJJXQVLKXFKOLA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 262.33, ALogP 2.5, HBA 5, HBD 0, PSA 44.12, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1
InChIKey: SAXCUYILLOCRRO-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 305.34, ALogP 3.16, HBA 4, HBD 1, PSA 67.05, QED 0.8
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3ccccc3)CC1)n2CCSc1ncccn1
InChIKey: NYQQSCMBAWOKFL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 464.56, ALogP 1.33, HBA 10, HBD 1, PSA 104.94, QED 0.34
Compound (SMILES): CCOC(=O)CSc1ncc(OC)c(O)n1
InChIKey: VONJYRNXPJGMPA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 244.27, ALogP 0.85, HBA 7, HBD 1, PSA 81.54, QED 0.47
Compound (SMILES): Cc1cc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)ccc1Cl
InChIKey: LUIXLNFRQKNSDP-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6933 nM (pChEMBL 5.159999847412109)
Descriptors: MW 459.4, ALogP 6.4, HBA 2, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): CCOc1ccccc1NC(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KRMANMAIUOMITF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 380.38, ALogP 2.01, HBA 6, HBD 3, PSA 139.67, QED 0.5
Compound (SMILES): Cc1ccc(-n2nnc3c(=O)n(CC(=O)OCc4ccccc4)cnc32)cc1
InChIKey: SQBNIEZBAOJDNT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.39, ALogP 2.03, HBA 8, HBD 0, PSA 91.9, QED 0.5
Compound (SMILES): CC(O)C1C(=O)OC2(C)CC(C)(C)N=C(S)N12
InChIKey: HWOVFHOYMFKQIP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.34, ALogP 0.78, HBA 5, HBD 2, PSA 62.13, QED 0.54
Compound (SMILES): COC(=O)CCn1nnc(-c2cccs2)n1
InChIKey: WHCSNRIQIZUBKL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 238.27, ALogP 0.96, HBA 7, HBD 0, PSA 69.9, QED 0.74
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3)CC2)c1
InChIKey: CNBICDBLEIWBIO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.52, ALogP 2.42, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): COc1cccc(C2CC3(CC(C)(C)N=C(S)N3)Oc3cc(O)ccc32)c1
InChIKey: LASHFXHNECDROM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.5, ALogP 4.07, HBA 5, HBD 3, PSA 63.08, QED 0.68
Compound (SMILES): CCCn1nc2ccccc2c1P(=O)(N1CCOCC1)N1CCOCC1
InChIKey: DHJIOBQWVKWKQO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3). (Class of assay: confirmatory) [Related pubchem assays: 1429, 485 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.41, ALogP 1.93, HBA 5, HBD 0, PSA 59.83, QED 0.74
Compound (SMILES): COc1ccccc1CC(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BRZSYPWMWZAFHK-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 365.37, ALogP 1.16, HBA 6, HBD 2, PSA 127.64, QED 0.56
Compound (SMILES): CCOc1ccccc1C(=O)NN1C(=O)C2CCCCC2C1=O
InChIKey: VRLISDJAFUYKAP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.36, ALogP 1.91, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: JHTBOVFZNCAYFZ-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 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): Cc1ccc(-c2nnc(S)nc2-c2ccc(C)cc2)cc1
InChIKey: ZYXMIZXTCAQENT-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 293.4, ALogP 4.11, HBA 4, HBD 1, PSA 38.67, QED 0.72
Compound (SMILES): O=C(O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(C(=O)O)O2
InChIKey: LLRVIIZNKCRMGG-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 445.37, ALogP 2.37, HBA 5, HBD 2, PSA 121.21, QED 0.72