lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)c1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: IEDNKRDFNMBTOL-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 16310 nM (pChEMBL 4.789999961853027)
Descriptors: MW 307.29, ALogP 1.85, HBA 7, HBD 1, PSA 111.43, QED 0.51
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: OHCQJHSOBUTRHG-HYVFZCEISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.51, ALogP 1.52, HBA 7, HBD 3, PSA 113.29, QED 0.47
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cccc(-c3cn4cccnc4n3)c2)c1
InChIKey: CNDBGJUZZUHWME-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 374.4, ALogP 3.67, HBA 6, HBD 1, PSA 77.75, QED 0.58
Compound (SMILES): CCCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CC1CCCN1CC
InChIKey: XHZVBWQBIQFLBX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.55, ALogP 4.5, HBA 6, HBD 1, PSA 58.87, QED 0.57
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CCN(c3nc4ccccc4n4cccc34)CC2)c(C)c1
InChIKey: LPKYRTQUMYBNHY-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 412.54, ALogP 5.27, HBA 4, HBD 1, PSA 49.64, QED 0.5
Compound (SMILES): Cc1ccccc1-c1cncnc1NCc1cccnc1
InChIKey: DDDUYPSVSKJLCV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 276.34, ALogP 3.46, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): O=c1c2cc3c(cc2nc2sc(Nc4ccc(F)cc4F)nn12)OCO3
InChIKey: DLSAFOKJIGSKEK-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 374.33, ALogP 3.05, HBA 8, HBD 1, PSA 77.75, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CN(Cc2ccccc2)CC4)cc1
InChIKey: HAYWMRHPSKMVQI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.56, ALogP 5, HBA 5, HBD 2, PSA 71.25, QED 0.48
Compound (SMILES): CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@@H]1C[C@H](O)c1ccccc1
InChIKey: OWGJQNXIWMMDTH-YSFYHYPLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 339.48, ALogP 4.09, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4ccco4)C3)C2)c1
InChIKey: NYPJUDRQNLROCS-OAQYLSRUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.43, ALogP 3.31, HBA 4, HBD 1, PSA 89.58, QED 0.87
Compound (SMILES): CN(CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1cc2ccccc2o1
InChIKey: LAWLMWXCXTWFNM-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 444.5, ALogP 5.48, HBA 3, HBD 0, PSA 36.69, QED 0.51
Compound (SMILES): CCC(CO)Oc1cc(NC(=O)c2ccc(N)cc2)c2ncn(C(C)C)c2c1
InChIKey: XYKOOESWACXXHW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.46, ALogP 3.6, HBA 6, HBD 3, PSA 102.4, QED 0.54
Compound (SMILES): CN(C)Cc1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1
InChIKey: PORCRMWQBZZQIH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.51, ALogP 5.03, HBA 5, HBD 1, PSA 41.05, QED 0.51
Compound (SMILES): Cc1ccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)o1
InChIKey: QKCAXXVNZDAJAD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 359.39, ALogP 4.54, HBA 6, HBD 1, PSA 69.41, QED 0.58
Compound (SMILES): Fc1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: ZOXDBZJSMWIVFD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.34, ALogP 4.57, HBA 4, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): O=C1c2ccccc2-c2onc3c(Br)cc(NC4CCCCC4)c1c23
InChIKey: DUWBHUHLHZCQBS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.27, ALogP 5.55, HBA 4, HBD 1, PSA 55.13, QED 0.48
Compound (SMILES): O=C(COc1ccc(F)cc1)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1
InChIKey: FKAUEFKXFVQRMO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 445.54, ALogP 4.17, HBA 6, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): CC[C@@H]1C(c2cccc(C)c2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: AEMJRGKUMXPNFA-UYAOXDASSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.44, ALogP 3.59, HBA 5, HBD 0, PSA 62.21, QED 0.82
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1
InChIKey: SXYDLXZQMWWKQG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 2.25, HBA 7, HBD 1, PSA 75.94, QED 0.58
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCc3c[nH]c4ccccc34)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12
InChIKey: YGGDAPDRFOOIFM-ZSQDGCBGSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 573.65, ALogP 4.27, HBA 7, HBD 2, PSA 133.4, QED 0.48
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2Cl)cc1
InChIKey: BGTSSWDXBZRGGB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.82, ALogP 5.24, HBA 3, HBD 2, PSA 41.49, QED 0.6
Compound (SMILES): COCC(=O)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: LUVZVUXYCOSILK-XMMPIXPASA-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 378.52, ALogP 3.74, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C1Oc2ccccc2C(=O)/C1=C\N1C(=O)N/C(=C\c2ccccc2O)C1=O
InChIKey: OXOLJTSYTWUJTR-RWNVEXOMSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.32, ALogP 1.97, HBA 6, HBD 2, PSA 113.01, QED 0.27
Compound (SMILES): Cl.Cl.Cl.NCCCCNCCCN
InChIKey: LCNBIHVSOPXFMR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 145.25, ALogP -0.34, HBA 3, HBD 3, PSA 64.07, QED 0.43
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21.Cl.O
InChIKey: PRUWMZVKQJAONC-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54616 nM (pChEMBL 4.263000011444092)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1Cl
InChIKey: SXJMAUIYZVBFQH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.98, ALogP 4.46, HBA 6, HBD 2, PSA 101.57, QED 0.5
Compound (SMILES): CC12C=C(/C=C/c3ccc(C(F)(F)F)cc3)C(C)(C1)C(c1ccc(C(F)(F)F)cc1)CC2=O
InChIKey: OWGLRYVCMZATSE-BJMVGYQFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.45, ALogP 7.84, HBA 1, HBD 0, PSA 17.07, QED 0.42
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc(NC(=O)N2CC3CCCN3c3ccccc32)cc1
InChIKey: DRYULHVNAAPWCV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.97, ALogP 5.29, HBA 3, HBD 2, PSA 64.68, QED 0.56
Compound (SMILES): CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)ccc(Cl)c4C(O)C3CC12
InChIKey: JHOHXJYRVSLQCB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 464.86, ALogP -0.99, HBA 9, HBD 4, PSA 175.3, QED 0.4
Compound (SMILES): COc1ccc(CCNC(=O)c2csc3c2CCCCC3)c(OC)c1
InChIKey: PNTLWDBSRGHXNN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 359.49, ALogP 4.01, HBA 4, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CCOc1ccc(NC(=O)C2CC(=O)N=C(Nc3ccc(Cl)c(Cl)c3)S2)cc1
InChIKey: UMVPUIGYWJYKSU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.34, ALogP 4.83, HBA 5, HBD 2, PSA 79.79, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CSc2nccn2Cc2ccco2)cc1Cl
InChIKey: UOGPIXLFSYTSHS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.85, ALogP 4.22, HBA 5, HBD 1, PSA 60.06, QED 0.67
Compound (SMILES): Cc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(NS(=O)(=O)c4ccccc4)nn32)cc1
InChIKey: PGBFXJODYDVMSP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 477.98, ALogP 5.1, HBA 6, HBD 2, PSA 88.91, QED 0.42
Compound (SMILES): Cc1ccc(-c2nc3sc(CCNC(=O)c4ccc(Br)o4)c(C)n3n2)cc1
InChIKey: FLVUBEPVZKONDM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.34, ALogP 4.4, HBA 6, HBD 1, PSA 72.43, QED 0.49
Compound (SMILES): CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)Nc2ccc(C)cc2)CC1
InChIKey: TYGAUSZWZNKNFK-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 465.62, ALogP 4.94, HBA 4, HBD 1, PSA 78.84, QED 0.69
Compound (SMILES): Cc1c(S(=O)(=O)[O-])oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C.[Na+]
InChIKey: AZEZEAABTDXEHR-UHFFFAOYSA-M
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.41, ALogP 3.49, HBA 5, HBD 1, PSA 101.65, QED 0.61
Compound (SMILES): Cc1nc2cnc(Oc3ccccc3)nc2n(CCc2ccccc2)c1=O
InChIKey: HJJPBDISBJXVQB-UHFFFAOYSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 358.4, ALogP 3.53, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCC45CC6CC(CC(C6)C4)C5)cc3n2)cc1OC
InChIKey: JMXMXIGLTOUGIA-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 514.55, ALogP 5.38, HBA 6, HBD 1, PSA 77.75, QED 0.48
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)c2ccccc2Cl)N2CCc3ccccc32)cc1
InChIKey: MRCXEQDXRKDBIZ-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 419.96, ALogP 4.94, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): Cc1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: TYDKUHXDKHTYLN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.4, ALogP 4.06, HBA 8, HBD 1, PSA 116.09, QED 0.38
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NC(C)c3ccco3)c2c1
InChIKey: RPNGDYZFSXTIPK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 334.38, ALogP 4.67, HBA 6, HBD 1, PSA 76.98, QED 0.58
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2Sc2cc(Cl)ccc21
InChIKey: MDESCHUXWOWHQJ-VGOFMYFVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): COc1ccccc1-c1cc(Nc2cc[nH]n2)ncn1
InChIKey: AYLDUSFSYKQSKR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.29, ALogP 2.62, HBA 5, HBD 2, PSA 75.72, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCC(C)CC3)c3ccccc3c2=O)cc1Cl
InChIKey: YVKGGNOFNIWPMZ-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 504.01, ALogP 3.72, HBA 6, HBD 1, PSA 97.71, QED 0.55
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc2n1C1CC1
InChIKey: GWKFTZZDUAOZOQ-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 366.4, ALogP 1.74, HBA 7, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): Cn1cccc1C(=O)N1CCC[C@@]2(CCN(C(=O)Nc3cccc(C#N)c3)C2)C1
InChIKey: CWDRFXYVBOTXST-JOCHJYFZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.48, ALogP 3.06, HBA 4, HBD 1, PSA 81.37, QED 0.85
Compound (SMILES): O=C1C2=C(C(=O)c3ccccc31)[C@H]1O[C@](CCCCN3C(=O)c4ccccc4C3=O)(Cc3ccccc31)O2
InChIKey: JWMIBMHLXAILLF-DHIFEGFHSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 505.53, ALogP 4.83, HBA 6, HBD 0, PSA 89.98, QED 0.36
Compound (SMILES): COc1cc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccccc2)cc(OC)c1
InChIKey: IDEVEJMAYWISJE-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 428.49, ALogP 4.88, HBA 6, HBD 1, PSA 78.27, QED 0.47
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cn3ccc(C)cc3n2)ccc1C
InChIKey: LTKHABJGVAWOGL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.43, ALogP 3.38, HBA 4, HBD 1, PSA 63.47, QED 0.8
Compound (SMILES): COCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CCN(C)C
InChIKey: WXFKCTSRUDKGSL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.46, ALogP 2.42, HBA 7, HBD 1, PSA 68.1, QED 0.63
Compound (SMILES): Fc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2Cl)cc1
InChIKey: QYVIFUTZWPNVQI-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 395.87, ALogP 5.52, HBA 4, HBD 1, PSA 39.08, QED 0.45
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4ccccc4CN(C)C)ncn3)c2c1
InChIKey: DUCLXULIUPPPHP-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 401.51, ALogP 4.35, HBA 5, HBD 2, PSA 66.07, QED 0.46
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2ccc(OCC)cc2)cc1
InChIKey: IPKDRWNSVXFAHM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.49, ALogP 4.99, HBA 6, HBD 1, PSA 97.66, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O.[Cl-]
InChIKey: FXJNQQZSGLEFSR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.6, ALogP 6.96, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)cc1
InChIKey: ZCCFUXAIIKQGDE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.4, ALogP 3.91, HBA 3, HBD 3, PSA 70.23, QED 0.67
Compound (SMILES): CC(=O)NCCNc1nc(-c2ccccc2Cl)nc2ccccc12
InChIKey: OLFCQTHLUUJSGC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.81, ALogP 3.5, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): COc1ccc(Cn2c(=O)c3cccnc3n(CC(=O)Nc3ccc(C)c(F)c3)c2=O)cc1
InChIKey: WHKMMPYVAZVFKB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.45, ALogP 2.7, HBA 7, HBD 1, PSA 95.22, QED 0.49
Compound (SMILES): COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: KUALOVZTDBLAQK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.44, ALogP 3.17, HBA 9, HBD 0, PSA 112.15, QED 0.44
Compound (SMILES): O=C(OCc1nnc(-c2ccccc2)o1)c1ccc([N+](=O)[O-])s1
InChIKey: PLSVGQMXGIHBAW-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 331.31, ALogP 3.06, HBA 8, HBD 0, PSA 108.36, QED 0.4
Compound (SMILES): CCN(CC)C[C@@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: UBRKDAVQCKZSPO-SFHVURJKSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 421.55, ALogP 3.51, HBA 5, HBD 1, PSA 68.78, QED 0.77
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3cccc(C#N)c3)n2)c1
InChIKey: LKIORXAGAWVGDM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.37, ALogP 3.94, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cccc(-c3cn4ccccc4n3)c2)c(C)c1
InChIKey: YBRVFGQUAGBGCW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 391.5, ALogP 4.73, HBA 4, HBD 1, PSA 63.47, QED 0.55
Compound (SMILES): Cc1nc(NCCO)c2nc(-c3ccccc3)n(CCN(C)C)c2n1
InChIKey: MVTGXYMLAKEGEV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.43, ALogP 1.77, HBA 7, HBD 2, PSA 79.1, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIKey: RMOSWBKSTHWKFN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.56, ALogP 5.86, HBA 5, HBD 2, PSA 89.8, QED 0.47
Compound (SMILES): CC(=O)N1CCC2(CCCN(C(=O)Nc3cccc(F)c3)C2)CC1
InChIKey: IDOGIJRBVBNFJY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.41, ALogP 3.08, HBA 2, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): CCCNC(=O)OC[C@@H]1O[C@H](CCON=C(C)C)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: RYABGGDMFVJLRN-ACRUOGEOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.51, ALogP 3.7, HBA 7, HBD 1, PSA 87.61, QED 0.25
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c1
InChIKey: ADEIWISNTUOOEM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 360.24, ALogP 6.12, HBA 2, HBD 1, PSA 42.24, QED 0.61
Compound (SMILES): CCOc1ccccc1C1C(C(=O)Nc2ccccc2)=C(C)Nc2nc(SCC(=O)c3ccc(C)cc3)nn21
InChIKey: XICXYVRLAFZQSN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 539.66, ALogP 5.89, HBA 8, HBD 2, PSA 98.14, QED 0.2
Compound (SMILES): CS(=O)(=O)N1CCC2(CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIKey: LYVLREQJPBVDRN-UHFFFAOYSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.47, ALogP 4.36, HBA 3, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
InChIKey: FJPBAFUJHGNZJV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 437.44, ALogP 5.28, HBA 6, HBD 1, PSA 77.25, QED 0.29
Compound (SMILES): Cc1sc(C2C(C#N)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)cc1CN1CCOCC1
InChIKey: KEGXGFXUBRNWFL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 495.05, ALogP 4.85, HBA 7, HBD 1, PSA 82.59, QED 0.65
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: WGQMTVBAAFUVDO-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of NOX1: HEK/293 IC50 Set 2. (Class of assay: confirmatory) [Related pubchem assays: 434953 (Psychoactive Drug Screening Program secondary screen (NOX1 inhibitors)), 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2819 (Primary screen (NOX1 inhibitors, purchased analogs set 2)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 434997 (Dose response (NOX1 inhibitors, cherry picks 2)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 2808 (Primary screen (NOX1 inhibitors, purchased analogs)), 1796 (Summary AID (NOX1 inhibitors)), 434974 (Psychoactive Drug Screening Program primary screen (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 361.45, ALogP 4.98, HBA 3, HBD 2, PSA 53.6, QED 0.65
Compound (SMILES): Cc1ccnc(NC(=O)CCC(=O)c2cccs2)c1
InChIKey: HCJIMDWFHLNZDV-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 97928 nM (pChEMBL 4.010000228881836)
Descriptors: MW 274.35, ALogP 3.05, HBA 4, HBD 1, PSA 59.06, QED 0.85
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccc(NC(=O)c3cccc(F)c3)cc12
InChIKey: JEGNUAPSMAQUAV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.44, ALogP 4.92, HBA 3, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): N#C/C(=C\c1c(Oc2ccc(F)cc2)nc2ccccn2c1=O)c1nc2ccccc2s1
InChIKey: LMTKFHAUGWMQTM-FYWRMAATSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 440.46, ALogP 5.3, HBA 7, HBD 0, PSA 80.28, QED 0.35
Compound (SMILES): COc1ccc(CNc2ccnc(-c3cccc(NS(C)(=O)=O)c3)n2)c(OC)c1
InChIKey: WFCZAWJYSJGUSN-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.49, ALogP 3.14, HBA 7, HBD 2, PSA 102.44, QED 0.58
Compound (SMILES): CC(C)CN1CC[C@@]2(CCCN(S(=O)(=O)c3ccccc3)C2)C1
InChIKey: JANGHJAHZHLIHX-SFHVURJKSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.5, ALogP 2.82, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccc(Cl)cc4)cc3s2)c1
InChIKey: QJWPYCCHJAZTDY-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 498.03, ALogP 6.01, HBA 6, HBD 2, PSA 80.32, QED 0.29
Compound (SMILES): Cc1cc2c(cc1C)NC(CC(=O)Nc1ccccc1)C(=O)N2
InChIKey: FWXVPJVUIDTIHJ-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 309.37, ALogP 3.06, HBA 3, HBD 3, PSA 70.23, QED 0.82
Compound (SMILES): Cc1nn(CC(=O)Nc2cc(F)ccc2F)c(=O)c2cccn12
InChIKey: IMECCUBUZYHGAA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 318.28, ALogP 1.72, HBA 5, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): Cc1ccc2nc(-c3ccc(N4CCOCC4)cc3)c(Nc3ccccc3C)n2c1
InChIKey: AJQIMELZRJBRTJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.51, ALogP 5.2, HBA 5, HBD 1, PSA 41.8, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)CN(c1ccccc1)C2
InChIKey: SKQACBPXFNKMNG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 280.39, ALogP 1.55, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): O=c1oc2c(CN3CCN(CCO)CC3)c(O)ccc2cc1-c1ccccc1
InChIKey: ITOWSDVHZUUWMC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.44, ALogP 2.28, HBA 6, HBD 2, PSA 77.15, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)-c1c(c(C(=O)NCCc3ccccc3)nn1C)CS2
InChIKey: JNHDYQKSYPVXAB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.49, ALogP 3.97, HBA 4, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): COc1cccc(CNC(=O)CSc2c3c(nc4ccc(Cl)cc24)CCCC3)c1OC
InChIKey: ZELCPWHKNHKGFX-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 457, ALogP 5.19, HBA 5, HBD 1, PSA 60.45, QED 0.5
Compound (SMILES): CC1(S(=O)(=O)[O-])CC(=O)c2ccccc2C1=O.O.[Na+]
InChIKey: QXTQSPTXVLMLHQ-UHFFFAOYSA-M
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 254.26, ALogP 1.1, HBA 4, HBD 1, PSA 88.51, QED 0.76