lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1OC
InChIKey: DSNBJZDRWMZWQT-UKRRQHHQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.5, ALogP 2, HBA 6, HBD 1, PSA 72.8, QED 0.78
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1
InChIKey: PMJMMDJEYLHQHQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.5, ALogP 3.42, HBA 4, HBD 0, PSA 52.27, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc(Nc2nc3nonc3nc2Nc2cccc(C)c2C)cc1
InChIKey: UQDVLBYTPSVSQY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.43, ALogP 4.29, HBA 9, HBD 2, PSA 115.06, QED 0.45
Compound (SMILES): CCCCn1c(=N)n(CCOc2ccccc2OC)c2ccccc21
InChIKey: SKEYWFVHTUBBHY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 339.44, ALogP 3.81, HBA 5, HBD 1, PSA 52.17, QED 0.68
Compound (SMILES): COc1cc2oc3ccccc3c(=O)c2cc1OC
InChIKey: FWCWUPRCWDSQEN-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 256.26, ALogP 2.96, HBA 4, HBD 0, PSA 48.67, QED 0.66
Compound (SMILES): O=C(Nc1cccc2cccnc12)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1O2
InChIKey: RDUVQHCMRVEVJK-CRWXNKLISA-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 312.32, ALogP 2.05, HBA 4, HBD 2, PSA 88.52, QED 0.91
Compound (SMILES): CCn1c(=O)cc(OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)c2ccccc21
InChIKey: DAXOLMLWYIMQGU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 421.5, ALogP 2.76, HBA 6, HBD 0, PSA 64.01, QED 0.61
Compound (SMILES): CCOc1ccccc1C(=O)N(Cc1ccc(N(C)C)cc1)Cc1ccco1
InChIKey: GRVZZEWTKHHQBG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.47, ALogP 4.59, HBA 4, HBD 0, PSA 45.92, QED 0.58
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2Cc2ccc(OC)c(OC)c2)C1
InChIKey: FBESZLCTQRAXBF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.48, ALogP 2.57, HBA 7, HBD 2, PSA 71.52, QED 0.76
Compound (SMILES): COc1ccccc1-c1sc2ccccc2c1C#Cc1ccc(N(C)C)cc1
InChIKey: NTVQYSHMADJYQA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 383.52, ALogP 6.04, HBA 3, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): COc1cc(C)ccc1OCCSc1nc2ccc(NC(=O)c3ccco3)cc2s1
InChIKey: GTXHWKQNAZMCJO-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 440.55, ALogP 5.63, HBA 7, HBD 1, PSA 73.59, QED 0.28
Compound (SMILES): O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccco1)Nc1ccccc1
InChIKey: QUPQQGKLFBNAEM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.47, ALogP 4.51, HBA 7, HBD 1, PSA 90.27, QED 0.31
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(O)c(C=O)c12
InChIKey: WNBGEQYHSUPDGN-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 389.2, ALogP 4.56, HBA 5, HBD 1, PSA 76.74, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: DPAYJYXXYKGNBL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 505.93, ALogP 4.69, HBA 7, HBD 1, PSA 98.25, QED 0.47
Compound (SMILES): Oc1cc2c(cc1C(c1ccc3c(c1)OCO3)N1CCOCC1)OCO2
InChIKey: BJEIGUUUOWFEKX-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 357.36, ALogP 2.27, HBA 7, HBD 1, PSA 69.62, QED 0.9
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2cccc(OC)c2)c1
InChIKey: SZVYJYBRFWXZDF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 515.57, ALogP 4.55, HBA 6, HBD 1, PSA 105.25, QED 0.33
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc3oc4c(c3c2)CCCC4)cc1C
InChIKey: IEJOMFKZTCIUJU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.49, ALogP 5.04, HBA 3, HBD 1, PSA 59.31, QED 0.7
Compound (SMILES): CCC1CCc2nc3sc(C(=O)Nc4cccc(C(F)(F)F)c4)c(N)c3cc2C1
InChIKey: VEPNNMBVLNICDL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.47, ALogP 5.66, HBA 4, HBD 2, PSA 68.01, QED 0.58
Compound (SMILES): N#Cc1ccccc1N1CCN(C(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIKey: QJHKNALUPKECBX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 713 (Primary dose response assay preceding this ELISA secondary assay.), 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 461.59, ALogP 3.84, HBA 6, HBD 1, PSA 85.13, QED 0.43
Compound (SMILES): Cc1ccc(-c2nc(SCCOc3ccccc3C)n3[nH]c(=O)cc3n2)cc1
InChIKey: KIIKXZQYOHORQK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.48, ALogP 3.87, HBA 6, HBD 1, PSA 72.28, QED 0.4
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(N3CCN(C)CC3)nc(C)nc21
InChIKey: CJZKZJFENHVABN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.46, ALogP 3.1, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]3CC[C@@H]12
InChIKey: CNIVQYNHMXWFBJ-MSSVTEBBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 390.48, ALogP 1.32, HBA 6, HBD 2, PSA 99.43, QED 0.33
Compound (SMILES): COC(=O)c1ccc(CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cccc(OC)c2)o1
InChIKey: GCCKBLNPYCRQPJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.5, ALogP 4.55, HBA 8, HBD 1, PSA 99.35, QED 0.22
Compound (SMILES): CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCCN(CC(C)C)CC(C)C)cc21
InChIKey: DKOZHAYUIXJEPE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 467.68, ALogP 5.55, HBA 4, HBD 1, PSA 52.65, QED 0.47
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)C2COc3ccccc3C2)CC1
InChIKey: WGIYBIKCIKDZQN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.98, ALogP 3.53, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): CCC1=Nc2cc(C(=O)NCc3ccccc3Cl)ccc2Sc2ccc(C)cc21
InChIKey: XSSUBGIKBBYAQS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.97, ALogP 6.57, HBA 3, HBD 1, PSA 41.46, QED 0.52
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cnn(-c3ccc(F)cc3F)c2C2CCNCC2)c1
InChIKey: AHUZVQNFIAGXQG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.47, ALogP 4.49, HBA 4, HBD 2, PSA 58.95, QED 0.67
Compound (SMILES): CCn1cc(C(=O)Nc2ccc(C(C)C)cc2)c2cc(OC)c(OC)cc2c1=O
InChIKey: SALRCJZNQRIHLQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.47, ALogP 4.41, HBA 5, HBD 1, PSA 69.56, QED 0.67
Compound (SMILES): CCN(C(=O)COC(=O)/C=C/c1ccc(C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: MNXUROZPTLYQOK-VAWYXSNFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.47, ALogP 1.68, HBA 8, HBD 2, PSA 140.63, QED 0.39
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-ZCKQNBELSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 588.56, ALogP 1.34, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): CCOc1ccc(-c2cc(NC(=O)c3cccc(Cl)c3)c(C(=O)OC)s2)cc1
InChIKey: ZOBWFSWXVFBYHR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.9, ALogP 5.51, HBA 5, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): Clc1ccc2c(c1)-c1c(cnc3cc(-c4ccccc4)nn13)CO2
InChIKey: CTEJLUNYQPLKNX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.78, ALogP 4.61, HBA 4, HBD 0, PSA 39.42, QED 0.51
Compound (SMILES): CC(=O)OC1CC(OC(C)=O)[C@]2(C)C(CC(OC(C)=O)[C@]3(C)C2CC[C@@]2(C)C(c4ccoc4)OC(=O)C4O[C@]432)C1(C)C
InChIKey: ODLCLZLDYDHRGT-IFQSDXLDSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 586.68, ALogP 4.69, HBA 10, HBD 0, PSA 130.87, QED 0.28
Compound (SMILES): O=C(CSc1c2c(nc3ccc(Cl)cc13)CCCC2)NCc1ccccc1Cl
InChIKey: FFBULTBAXGXSIR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.39, ALogP 5.83, HBA 3, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(C)C(=O)N(CC(=O)OC)C(=O)N2C1=O
InChIKey: QJJAORRSKDSVDO-DNFSTRJWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 431.45, ALogP 0.46, HBA 7, HBD 0, PSA 121.37, QED 0.36
Compound (SMILES): O=C(Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2)c1ccccc1
InChIKey: UVTDYYICUJATLY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 393.45, ALogP 4.59, HBA 5, HBD 2, PSA 71.84, QED 0.53
Compound (SMILES): COc1ccccc1NC(=O)N(Cc1nnc2n1CCCCC2)c1ccc(F)cc1
InChIKey: ABHADCCVFARSQJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.47, ALogP 4.39, HBA 5, HBD 1, PSA 72.28, QED 0.68
Compound (SMILES): Cc1ccccc1CCNC(=O)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1
InChIKey: NMNCXCPYTRQGMW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.52, ALogP 3.98, HBA 5, HBD 1, PSA 68.4, QED 0.44
Compound (SMILES): O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OCc4ccccc4)[C@@H]3CC[C@@H]2C(=O)N1C[C@@H]1CCCO1
InChIKey: SZBWPRXTBVEWOM-MHNXEAHTSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 442.51, ALogP 1.49, HBA 7, HBD 2, PSA 108.66, QED 0.53
Compound (SMILES): N[C@H](Cc1ccc(F)cc1)C(=O)O
InChIKey: XWHHYOYVRVGJJY-MRVPVSSYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 183.18, ALogP 0.78, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): CCCC1=Nc2cc(C(=O)NCCc3ccc(OCC)cc3)ccc2Sc2ccccc21
InChIKey: HGMYAKJWBRASRU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.6, ALogP 6.44, HBA 4, HBD 1, PSA 50.69, QED 0.43
Compound (SMILES): CCc1ccc(-n2nc3ccc(NC(=O)c4cc5ccccc5o4)cc3n2)cc1
InChIKey: NDSZOFDZKCKQEX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.42, ALogP 4.98, HBA 5, HBD 1, PSA 72.95, QED 0.48
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2ncc(C(=O)Nc3ccccc3)c(=O)n2C)c1
InChIKey: YHRROJMJFCFGAZ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 12760 nM (pChEMBL 4.889999866485596)
Descriptors: MW 451.51, ALogP 2.72, HBA 7, HBD 3, PSA 122.19, QED 0.38
Compound (SMILES): N=C(N)SCCCN
InChIKey: ABXZHBOLRVUXPK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 133.22, ALogP -0.04, HBA 3, HBD 3, PSA 75.89, QED 0.29
Compound (SMILES): CCc1ccccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIKey: WGVNFAGVGCKLHJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.57, ALogP 4.21, HBA 6, HBD 1, PSA 76.88, QED 0.68
Compound (SMILES): Cc1ccc(CNC(=O)c2nc(SCc3ccc(C)cc3)ncc2Cl)cc1
InChIKey: NXJDMNVJLPQJNN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.93, ALogP 4.97, HBA 4, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): Cc1ccc2cc3cc(C(=O)N(C)c4ccccc4C)oc3nc2c1
InChIKey: OJMZYVAVJRLTEC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.39, ALogP 4.87, HBA 3, HBD 0, PSA 46.34, QED 0.53
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1
InChIKey: HMFJKGGPDBILDR-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 456.76, ALogP 5.55, HBA 5, HBD 1, PSA 72.43, QED 0.32
Compound (SMILES): Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(C(F)(F)F)nc4ccccc4n23)cc1
InChIKey: SHJDTRBBEZFRID-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 438.41, ALogP 4.03, HBA 6, HBD 0, PSA 61.3, QED 0.4
Compound (SMILES): COc1ccc(C2c3[nH]c4ccc(OC)cc4c3CCN2C(=O)Nc2ccccc2)cc1
InChIKey: JUJBETOIWRNHAG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 427.5, ALogP 5.36, HBA 3, HBD 2, PSA 66.59, QED 0.46
Compound (SMILES): CC(C)NC(=O)N1CCCC2(CCN(C(=O)c3cccn3C)CC2)C1
InChIKey: WUGKCBIITLLNIH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.48, ALogP 2.46, HBA 3, HBD 1, PSA 57.58, QED 0.89
Compound (SMILES): CCCSc1ncc(Cl)c(C(=O)Nc2ccc(OC)cc2OC)n1
InChIKey: RKDKPFJPANLPOX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.86, ALogP 3.9, HBA 6, HBD 1, PSA 73.34, QED 0.59
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: QIKOKVRSHHNPQV-MYGLTJDJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.51, ALogP 3.45, HBA 5, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)O)nc32)cc1C
InChIKey: GYEUWPACRADVFE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.58, ALogP 4.9, HBA 8, HBD 1, PSA 77.12, QED 0.25
Compound (SMILES): Cc1ccn2c(NC(=O)c3cccc(Cl)c3)c(-c3ccccc3)nc2c1
InChIKey: FDXNFJOBGNUNFH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.83, ALogP 5.22, HBA 3, HBD 1, PSA 46.4, QED 0.54
Compound (SMILES): COc1ccccc1C(=O)N1CCC(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)CC1
InChIKey: YTMLISXFXWBIGN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 449.55, ALogP 5.88, HBA 2, HBD 2, PSA 61.12, QED 0.36
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21
InChIKey: DGPYEKSMEIFPEJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 522.67, ALogP 3.4, HBA 6, HBD 0, PSA 82.93, QED 0.51
Compound (SMILES): CCc1nc(-c2cc(S(=O)(=O)N3CCN(c4ccc(OC)cc4)CC3)ccc2OC)no1
InChIKey: MGZXXVGOYWLAQS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.54, ALogP 2.83, HBA 8, HBD 0, PSA 98, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCCCCC3)o2)cc1
InChIKey: ZBPSQZSQVYGCFA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.96, ALogP 5.22, HBA 6, HBD 0, PSA 72.64, QED 0.53
Compound (SMILES): CCC1CN(C(=O)Nc2ccccc2F)c2cc(C)ccc2O1
InChIKey: OCHPNERHTYWVKQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.36, ALogP 4.34, HBA 2, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=C(O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1
InChIKey: MXWICZOXPUWAHY-OAHLLOKOSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.39, ALogP 1.56, HBA 6, HBD 3, PSA 97.25, QED 0.49
Compound (SMILES): CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1nonc1NC(C)=O
InChIKey: QYDVLUKDOJIATM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.87, ALogP 2.69, HBA 9, HBD 2, PSA 127.83, QED 0.56
Compound (SMILES): O=C1Nc2ccccc2C1=Nc1ccc(F)cc1
InChIKey: NXPXTHPLHCNMOJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 24351 nM (pChEMBL 4.610000133514404)
Descriptors: MW 240.24, ALogP 2.9, HBA 2, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): N#Cc1c(-n2ncnc2-c2cccc(Cl)c2)sc2c1CCCCC2
InChIKey: ADWFVEDWMHSIPH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.87, ALogP 4.79, HBA 5, HBD 0, PSA 54.5, QED 0.62
Compound (SMILES): CC(=O)Oc1c(C)c2c3c(c1OC(C)=O)[C@@H](C)CC[C@@H]3[C@@H](C)C[C@H]2C=C(C)C
InChIKey: QLLOUAUHHICTIN-YXUGBTPSSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 384.52, ALogP 5.92, HBA 4, HBD 0, PSA 52.6, QED 0.37
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(NCCCN3CCN(c4cc(C)ccc4C)CC3)c12
InChIKey: JERVQUOYSPTEMY-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 465.6, ALogP 4.26, HBA 8, HBD 1, PSA 83.73, QED 0.39
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1
InChIKey: KCUHUWADZUHHJK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.91, ALogP 2.82, HBA 3, HBD 2, PSA 82.27, QED 0.79
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC4CCCCC4)c(=O)c3c2)c1
InChIKey: FWAOBSZQOCGELR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 453.56, ALogP 4.01, HBA 4, HBD 3, PSA 108.13, QED 0.54
Compound (SMILES): CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: KSKSWFATSGKSET-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.85, ALogP 4.13, HBA 6, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): CC(C)COC(=O)/C(C#N)=C\c1ccc(-c2ccccc2Cl)o1
InChIKey: AEWQSSDCCYBQPO-LCYFTJDESA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 329.78, ALogP 4.71, HBA 4, HBD 0, PSA 63.23, QED 0.45
Compound (SMILES): CN(C(=O)CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1)c1ccccc1
InChIKey: AMLKOAPMVXRSFT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.56, ALogP 5.3, HBA 5, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1nnc(SCC(=O)N2CCCCC2)s1
InChIKey: QLHFZGXOYMVWSY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.49, ALogP 3.43, HBA 6, HBD 2, PSA 87.22, QED 0.6
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2cc3c(-c4ccc(OC)c(OC)c4)nn(C)c3s2)c1
InChIKey: GLIMOJSNTCFLLA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.55, ALogP 4.27, HBA 8, HBD 1, PSA 83.84, QED 0.42
Compound (SMILES): COc1cccc(Nc2cc(-c3ccccc3)nc(C)n2)c1
InChIKey: ACURAOCJAJNVDT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.35, ALogP 4.2, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): COc1cccc(OCc2nc3ccccc3n2Cc2ccccc2)c1
InChIKey: LGDSFAZHFKCNBO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.41, ALogP 4.67, HBA 4, HBD 0, PSA 36.28, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(CNS(=O)(=O)c3ccc(F)cc3)cs2)cc1
InChIKey: BNTPOXOOXDHSAE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.45, ALogP 3.44, HBA 5, HBD 1, PSA 68.29, QED 0.71
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(O)CS(=O)(=O)Cc1ccc(Cl)cc1
InChIKey: KJHDOYOKYPSPNN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 535.09, ALogP 6.01, HBA 6, HBD 1, PSA 91.05, QED 0.26
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2c(C)nc3sccn3c2=O)cc1C
InChIKey: GGPXKAAIVYKJEU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 349.44, ALogP 2.48, HBA 6, HBD 1, PSA 80.54, QED 0.79
Compound (SMILES): CN1CCCC1CCO[C@@](C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O
InChIKey: PMGQWSIVQFOFOQ-JHMYSASNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.9, ALogP 5.1, HBA 2, HBD 0, PSA 12.47, QED 0.72