lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(SCCC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1
InChIKey: JPLHHRJNUQZICH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 378.52, ALogP 3.51, HBA 4, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): CCCCCCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1
InChIKey: IFKMMKIUQLXHEJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 496.59, ALogP 4.89, HBA 9, HBD 1, PSA 99.88, QED 0.18
Compound (SMILES): Cc1csc(NC(=O)c2ccccc2O)n1
InChIKey: ADUGLBMXHCZAMF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 234.28, ALogP 2.41, HBA 4, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): Oc1cccc(C(=S)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: YAFAIISMUIZKNL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.44, ALogP 2.89, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): CSc1ncc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cn1
InChIKey: IITOKPQREYYCBM-SDQBBNPISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.81, ALogP 2.52, HBA 6, HBD 1, PSA 92.26, QED 0.38
Compound (SMILES): O=C(NNC(=O)c1cc2cc3ccccc3nc2s1)c1ccc(F)cc1
InChIKey: RJCOQNMWGCBTBK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 365.39, ALogP 3.66, HBA 4, HBD 2, PSA 71.09, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1OC
InChIKey: JJBSYWNPWWUWIK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.45, ALogP 4.6, HBA 6, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): CN1CCC2(CC1)C(C#N)=C(N)NC(S)=C2C#N
InChIKey: BENOMNTXNYSUQX-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 261.35, ALogP 0.66, HBA 6, HBD 3, PSA 88.87, QED 0.56
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)no2)c1
InChIKey: KUPVMDKCRMNEOZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.45, ALogP 4.39, HBA 4, HBD 0, PSA 55.57, QED 0.82
Compound (SMILES): Cc1ccccc1CS(=O)(=O)CCC(=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: JAWKALZEPXWONE-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.6, ALogP 1.28, HBA 8, HBD 0, PSA 95.94, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-ANWICMFUSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): Cc1cc2c(NC(=O)Nc3ccc(F)cc3)cccc2nn1
InChIKey: ABIRKUQKFCDROG-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 296.31, ALogP 3.72, HBA 3, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): CN1[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12
InChIKey: STECJAGHUSJQJN-UQTPLXADSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(c1ccc(Br)o1)N1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIKey: FZJZSKSTCHYNGH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.3, ALogP 3.11, HBA 7, HBD 0, PSA 79.77, QED 0.47
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2ccc(Cl)cc2)c1C
InChIKey: DNHSHXYCJODQKR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.88, ALogP 4.83, HBA 4, HBD 1, PSA 59.16, QED 0.45
Compound (SMILES): CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: HGUKTKACMSNZLG-OAHLLOKOSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.44, ALogP 2.47, HBA 8, HBD 1, PSA 91.16, QED 0.7
Compound (SMILES): O=C(CC1Sc2ccccc2NC1=O)OCC(=O)N1CCc2ccccc21
InChIKey: YDXMRGBCLCDJIV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.44, ALogP 2.62, HBA 5, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): COc1ccc(-c2cc3nc(C)cc(N4CC(C)CC(C)C4)n3n2)cc1
InChIKey: YVCQBCJHRUNBFT-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 350.47, ALogP 4.2, HBA 5, HBD 0, PSA 42.66, QED 0.71
Compound (SMILES): CC(=O)OCCNc1cc(SCc2ccco2)c2nonc2c1[N+](=O)[O-]
InChIKey: MBLGEEKSFMHNPQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 378.37, ALogP 2.99, HBA 10, HBD 1, PSA 133.53, QED 0.2
Compound (SMILES): Fc1ccc(Nc2ccc3ccccc3n2)c(F)c1
InChIKey: JHHFYFVKAWMPMY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.25, ALogP 4.26, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): Cc1ccc(-n2nc3ccc(NC(=O)c4ccco4)cc3n2)cc1
InChIKey: LFHKVVRPJGZUTK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.34, ALogP 3.57, HBA 5, HBD 1, PSA 72.95, QED 0.63
Compound (SMILES): O=C(COc1ccccc1)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: INGPTEYTSABOBL-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 459.55, ALogP 2.85, HBA 7, HBD 1, PSA 97.83, QED 0.58
Compound (SMILES): CC(=O)N1C(=O)/C(=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c2ccccc21
InChIKey: OVIBMPSBOYHXAT-ZZEZOPTASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 490.57, ALogP 3.15, HBA 8, HBD 0, PSA 84.62, QED 0.41
Compound (SMILES): O=C(NCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1
InChIKey: XNULUHXCHSUXFP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 401.77, ALogP 4.5, HBA 4, HBD 2, PSA 84.27, QED 0.41
Compound (SMILES): CCOc1ccc(NC(S)=Nc2cc(OC)c(Cl)cc2OC)cc1
InChIKey: QGGCHNIVOSKYJX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 366.87, ALogP 4.79, HBA 4, HBD 2, PSA 52.08, QED 0.44
Compound (SMILES): O=C1S/C(=C/c2ccc(N3CCOCC3)o2)C(=O)N1Cc1ccc(F)cc1
InChIKey: WTIBRRQFRBSGKK-LFIBNONCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.42, ALogP 3.49, HBA 6, HBD 0, PSA 62.99, QED 0.75
Compound (SMILES): CCCC(c1nnnn1Cc1ccc(OC)cc1)N1CCN(c2ccccc2OC)CC1
InChIKey: FDQPXONIZUKKOP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.56, ALogP 3.4, HBA 8, HBD 0, PSA 68.54, QED 0.51
Compound (SMILES): O=C(Nc1ccccn1)c1csc2c1CCCC2
InChIKey: UCQAMKMTOLXIEF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.35, ALogP 3.27, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCc1c(C)nc2ncnn2c1NCCc1ccc(Cl)cc1
InChIKey: JLJXHBYCNWCKIY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 315.81, ALogP 3.3, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): O=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccco1
InChIKey: XRPPCBRVBFSZKT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.33, ALogP 3.96, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): O=c1oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])ccc2c2c1CCCC2
InChIKey: BLHVSLNMKSONKB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.33, ALogP 5.3, HBA 7, HBD 0, PSA 125.72, QED 0.3
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@@H](CCO/N=C\[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C\CC(=O)OC)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: RSCIUJBNNCXFJQ-QOYSRXFJSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 701.84, ALogP 4.71, HBA 11, HBD 2, PSA 160.08, QED 0.07
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: WNJMDHMMLDFHKS-IQGXZWDMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 607.71, ALogP 4.52, HBA 7, HBD 1, PSA 101.31, QED 0.3
Compound (SMILES): Cc1ccc(SCc2n[nH]c3c2C(c2ccc(C)o2)C(C#N)=C(N)O3)cc1
InChIKey: QHPLVOGJTWERNY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.46, ALogP 4.13, HBA 6, HBD 2, PSA 100.86, QED 0.66
Compound (SMILES): O=C(c1cc2sccc2n1Cc1ccccc1)N1CCc2ccccc21
InChIKey: AHOAXXRTPZAATQ-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 358.47, ALogP 4.95, HBA 3, HBD 0, PSA 25.24, QED 0.51
Compound (SMILES): CCc1ccc(OCc2ccc(C(=O)NCc3ccccn3)o2)cc1
InChIKey: UAUHBRCHPWJVAK-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 336.39, ALogP 3.75, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CCCCCC1=C2CNC(C)(C(=O)OC)C=C2C(C)C1=O
InChIKey: GVYBLULXPGWFLG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.39, ALogP 2.54, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N(Cc1ccco1)Cc1cccs1
InChIKey: CUUWSAHQDSNURW-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 378.45, ALogP 5.15, HBA 5, HBD 0, PSA 59.48, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(C(F)(F)F)nc(SCCCNC(=O)c2ccco2)n1
InChIKey: GGLAFSACVXPVOL-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 387.43, ALogP 4.3, HBA 5, HBD 1, PSA 68.02, QED 0.45
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(CC(=O)c3ccc(Cl)cc3)cnc21
InChIKey: RGHMGVRHYMHHPL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.8, ALogP 2.88, HBA 6, HBD 0, PSA 69.78, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)NN=C(S)Nc2cccc(Cl)c2Cl)cc1[N+](=O)[O-]
InChIKey: RUOBGDINBKJHFC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.26, ALogP 4.25, HBA 4, HBD 3, PSA 96.63, QED 0.24
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIKey: VMSBWVMXFXIZAZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.36, ALogP 3.1, HBA 4, HBD 2, PSA 80.42, QED 0.83
Compound (SMILES): Brc1ccccc1-c1nnc(COc2ncnc3c2cnn3-c2ccccc2)o1
InChIKey: AFEAQYBXVUDKCJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.27, ALogP 4.21, HBA 8, HBD 0, PSA 91.75, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(C(=O)NC3CCCCCC3)ccc2N2CCOCC2)cc1
InChIKey: YAUJTLFCMSYRTN-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 487.62, ALogP 3.79, HBA 6, HBD 2, PSA 96.97, QED 0.58
Compound (SMILES): CCOc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2CCCCC3)cc1.[Br-]
InChIKey: YQSYMRHLVVRFLS-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.35, ALogP 5.32, HBA 2, HBD 0, PSA 18.04, QED 0.53
Compound (SMILES): CCOc1ccc2nc3cc(/N=N\c4ccc(N)nc4N)ccc3c(N)c2c1
InChIKey: QNWGRUNKGVWOTA-RQZHXJHFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.42, ALogP 4.34, HBA 8, HBD 3, PSA 137.79, QED 0.36
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCCN4CCOCC4)c3c2-c2ccccc2)cc1
InChIKey: MOAYQPPWNLQINH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.51, ALogP 4.69, HBA 6, HBD 1, PSA 63.42, QED 0.44
Compound (SMILES): c1ccc(-c2noc(CSc3nnc(Cc4cccs4)n3-c3ccccc3)n2)cc1
InChIKey: RJHCGCBEVHOGBY-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 431.55, ALogP 5.26, HBA 8, HBD 0, PSA 69.63, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(NC(S)=NCc2ccc(F)cc2)cc1
InChIKey: NBNZOXAWELZBHE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 305.33, ALogP 3.63, HBA 3, HBD 2, PSA 67.53, QED 0.3
Compound (SMILES): CCc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1
InChIKey: SNNHVUDPIOPIPM-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 252.32, ALogP 2.87, HBA 4, HBD 1, PSA 56.73, QED 0.71
Compound (SMILES): Cc1ccc(/C=C/C(=O)NC2CCCCCCC2)o1
InChIKey: DVJAWJPFGBKOCS-VAWYXSNFSA-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 261.36, ALogP 3.83, HBA 2, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): O=C(CSc1nc2ccccc2o1)c1cc2ccccc2oc1=O
InChIKey: MDOWKDQNQIUBFR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.36, ALogP 3.91, HBA 6, HBD 0, PSA 73.31, QED 0.32
Compound (SMILES): O=C(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1cccs1
InChIKey: FHXWTXWRUARUAH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 326.37, ALogP 3.95, HBA 5, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): COc1ccccc1N1C(=O)CC(Sc2n[nH]c(-c3cccc(C)c3)n2)C1=O
InChIKey: AUDIVYGPQDIIBY-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 394.46, ALogP 3.21, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): OC1=C2C(=Nc3nc(C(F)(F)F)nn3C2c2ccccc2)CC(c2ccco2)C1
InChIKey: ZRUUHKDLWPMVIM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.36, ALogP 4.96, HBA 6, HBD 1, PSA 76.44, QED 0.66
Compound (SMILES): O=c1cc(CSc2nc(O)c3ccccc3n2)c2ccc(O)cc2o1
InChIKey: WJUOJTBPBKGQGN-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 352.37, ALogP 3.44, HBA 7, HBD 2, PSA 96.45, QED 0.33
Compound (SMILES): CC(C)c1ccc(O)c(=O)c(O)c1.CC(C)c1ccc(O)c(=O)cc1.CC(C)c1cccc(=O)c(O)c1.CC(C)c1ccccc(=O)c1O
InChIKey: SCKSOYQGQHMOHA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 672.82
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CC=C(c4ccccc4)CC3)ccc21
InChIKey: IKBSNEQPMPPUCB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 440.52, ALogP 2.92, HBA 4, HBD 1, PSA 94.99, QED 0.75
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@H]5CO[C@@H](C)O[C@@H]5[C@@H](O)[C@H]3O)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1O
InChIKey: VJJPUSNTGOMMGY-LJHHUADVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 588.56, ALogP 1.34, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): COC(=O)c1ccc(C2C3=C(Nc4nnnn42)c2ccccc2OC3)cc1
InChIKey: SREVFUVQCJFIJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.36, ALogP 2.28, HBA 8, HBD 1, PSA 91.16, QED 0.7
Compound (SMILES): Cc1ccccc1OCc1nc2c3cnn(C)c3ncn2n1
InChIKey: PQAVFPXYUPPTRG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.32, ALogP 1.9, HBA 7, HBD 0, PSA 70.13, QED 0.58
Compound (SMILES): O=S(=O)(C=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: JGHGEBHNSZDBKF-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 320.41, ALogP 4.55, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@@H](O)[C@H](N(C)C)[C@H]1O
InChIKey: UEAXJNKEWITCAW-ZNZGKLETSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 585.56, ALogP -0.07, HBA 13, HBD 6, PSA 203.52, QED 0.22
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccccc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: VPTIJSFMWFCPFI-NNRCMAHHSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 561.68, ALogP 4.8, HBA 5, HBD 0, PSA 71.85, QED 0.3
Compound (SMILES): C=CCNc1ncnc2c1[nH]c1ccc(C)cc12
InChIKey: HMKHTZJLQYRQSJ-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 238.29, ALogP 3.02, HBA 3, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): N#Cc1cccc(-c2cncnc2NCc2cccnc2)c1
InChIKey: HMMDLONVVLGXEV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.33, ALogP 3.02, HBA 5, HBD 1, PSA 74.49, QED 0.8
Compound (SMILES): Nc1cc(N)nc(SCC(=O)Nc2ccc(Br)cc2Cl)n1
InChIKey: SMENVBJRVLYOIH-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 11272.8 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.68, ALogP 2.79, HBA 6, HBD 3, PSA 106.92, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)cc1OC
InChIKey: QGUYHSDIFRDUHA-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 396.44, ALogP 3.69, HBA 5, HBD 2, PSA 89.65, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3cc4ccccc4o3)sc2c1
InChIKey: LWOAKRUHJSXTEA-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 372.43, ALogP 3.7, HBA 6, HBD 1, PSA 89.27, QED 0.59
Compound (SMILES): Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccco4)cc3n2)cc1
InChIKey: RSWUPGBHTNDRTC-MDZDMXLPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.49, ALogP 4.16, HBA 6, HBD 2, PSA 84.98, QED 0.38
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2cc3sccc3n2C)c1
InChIKey: XZOCLPGUWFTAAC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.38, ALogP 4.09, HBA 4, HBD 2, PSA 63.13, QED 0.72
Compound (SMILES): CCc1nc(Nc2ccncc2)c2oc3ccccc3c2n1.Cl
InChIKey: RBCNTCMDZZAQCH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 290.33, ALogP 4.08, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(-c3nnc(S)n3-c3ccccc3OC)[nH]n2)cc1
InChIKey: XXKUUHASHWLJJV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.45, ALogP 3.63, HBA 7, HBD 2, PSA 77.85, QED 0.52
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: YDOTUXAWKBPQJW-JIDJBKMXSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 575.71, ALogP 2.43, HBA 6, HBD 3, PSA 118.21, QED 0.5
Compound (SMILES): COc1ccccc1N1CSC2=C(C#N)C(c3ccc(SC)cc3)CC(=O)N2C1
InChIKey: JAZQDHDQOMLUGI-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 423.56, ALogP 4.64, HBA 6, HBD 0, PSA 56.57, QED 0.67
Compound (SMILES): Cc1cccc(C(=O)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1
InChIKey: YZPBVXDFMBOKPN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 398.47, ALogP 3.09, HBA 6, HBD 0, PSA 67.15, QED 0.53
Compound (SMILES): COc1cc(OC)c2c(C)cc(=O)oc2c1
InChIKey: WFSKVHPOKPQJSU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 220.22, ALogP 2.12, HBA 4, HBD 0, PSA 48.67, QED 0.73
Compound (SMILES): Cc1cccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)nc12
InChIKey: CCVSLVRAPFHQHR-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 444.58, ALogP 3.78, HBA 6, HBD 2, PSA 91.4, QED 0.58
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)c3ccccc3)o2)s1
InChIKey: MUOASBRRINTOEC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.55, ALogP 4.13, HBA 9, HBD 2, PSA 122.9, QED 0.37
Compound (SMILES): COC(=O)C1=CNC=C(C(=O)OC)C1c1ccccc1Cl
InChIKey: OXIGQRYDADOYEB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.73, ALogP 2.14, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): CCCNC(=O)COC(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: LTPWIJJYSNTBAG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.38, ALogP 1.59, HBA 7, HBD 1, PSA 89.77, QED 0.71
Compound (SMILES): CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)nnc1-c1ccco1
InChIKey: KMEWLSYWFNJPAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.64, ALogP 5.37, HBA 8, HBD 1, PSA 96.74, QED 0.49
Compound (SMILES): O=C(NCCc1ccccc1)c1c(O)c2cccc3c2n(c1=O)CC3
InChIKey: SNJUCAVBVLXDLD-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 334.38, ALogP 2.24, HBA 4, HBD 2, PSA 71.33, QED 0.77
Compound (SMILES): c1ccc(-c2ccc(-c3cnc4n3CCCCC4)cc2)cc1
InChIKey: YJAKNSVSOFNUEU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 4.94, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): Cc1ccc(-c2nc3cccnc3o2)cc1NC(=O)COc1ccc(Cl)cc1C
InChIKey: STWAQHZZBCQKST-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.86, ALogP 5.18, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Cl)c3oc4c(c3c2)CCCC4)cc1
InChIKey: BVUJXJWSTHARDY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.88, ALogP 5.07, HBA 3, HBD 1, PSA 59.31, QED 0.69
Compound (SMILES): O=C(Nc1ccc(-c2noc(COc3ccccc3Cl)n2)cc1)c1ccco1
InChIKey: WXDJTSUCRJJSEM-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 395.8, ALogP 4.81, HBA 6, HBD 1, PSA 90.39, QED 0.5
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(Br)o3)o2)cc1OC
InChIKey: CAJCHFLRAUBNQL-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.16, ALogP 3.78, HBA 6, HBD 0, PSA 70.52, QED 0.71
Compound (SMILES): Clc1cccc(CN2CCCCC2c2cccnc2)c1
InChIKey: RUQHUOXKNMHQEF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 286.81, ALogP 4.46, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): Sc1nnc(-c2cccc(Cl)c2)n1Cc1ccccc1
InChIKey: GTHBSEYUINBFPI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.8, ALogP 3.94, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): COc1ccccc1N(C(=O)CCl)c1cn(C(C)=O)c2ccccc12
InChIKey: FKZSWIPTPGQJJO-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 356.81, ALogP 4.21, HBA 4, HBD 0, PSA 51.54, QED 0.66
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccc4ccccc34)c12
InChIKey: IJEUXOPSDMCMRX-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: Cytoprotection confirmation (ATP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.47, ALogP 4.19, HBA 8, HBD 0, PSA 69.38, QED 0.44
Compound (SMILES): CCc1ccc2nc(O)c(C(c3nnnn3CCOC)N3CCN(c4ccccc4F)CC3)cc2c1
InChIKey: RBYSYPJEKCEGDX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.57, ALogP 3.19, HBA 9, HBD 1, PSA 92.43, QED 0.4