lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCCCCNC(=O)c1ccco1)c1ccco1
InChIKey: XZBLVQPBIJKLOQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.32, ALogP 2.2, HBA 4, HBD 2, PSA 84.48, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC
InChIKey: ZHLKRDRONYCRGM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 475.57, ALogP 1.64, HBA 6, HBD 2, PSA 114.04, QED 0.54
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: VTJHPUWDJYZPBC-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 307.4, ALogP 2.82, HBA 5, HBD 1, PSA 63.47, QED 0.81
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(SCc3ccc(C(=O)OC)o3)s2)o1
InChIKey: GHGTXWUTPYFTED-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.5, ALogP 3.88, HBA 11, HBD 0, PSA 104.66, QED 0.39
Compound (SMILES): Cc1cc2nc3c(nc2cc1C)C(O)=C3O
InChIKey: PURXKBCCQCOVPH-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 214.22, ALogP 2.5, HBA 4, HBD 2, PSA 66.24, QED 0.71
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)CN(c2ccccc2)C3)cc1
InChIKey: WFTVUGVHPITTCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.44, ALogP 3.44, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CN1CC(O)C2=CC(=O)C(=O)C=C21
InChIKey: RPHLQSHHTJORHI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 179.17, ALogP -0.75, HBA 4, HBD 1, PSA 57.61, QED 0.39
Compound (SMILES): Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: BRSNNJIJEZWSBU-MZXFEWSRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.43, ALogP 0.22, HBA 12, HBD 4, PSA 182.68, QED 0.18
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4ccccc4)c(=O)n(C4CC4)c3n2)c1
InChIKey: OOIMBUGHJJBQPV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.43, ALogP 3.94, HBA 7, HBD 1, PSA 81.93, QED 0.56
Compound (SMILES): Cn1c(=O)c(-c2ccccc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: JUYPLRXOUNNLSW-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 344.37, ALogP 2.97, HBA 6, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): CCN1CCc2nc3sc(C(=O)Nc4ccccc4OC(F)(F)F)c(N)c3cc2C1
InChIKey: POOWTMLWOMWRTI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 436.46, ALogP 4.41, HBA 6, HBD 2, PSA 80.48, QED 0.63
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1C
InChIKey: XMZWHAOTROOYRQ-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 431.96, ALogP 4.05, HBA 4, HBD 1, PSA 65.64, QED 0.7
Compound (SMILES): COc1cccc(C(=O)n2nc(-c3ccco3)nc2NCc2cccs2)c1
InChIKey: QDBOXTJHGHVDRG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.43, ALogP 3.91, HBA 8, HBD 1, PSA 82.18, QED 0.55
Compound (SMILES): COc1ccc(CNc2oc(-c3ccc(COc4ccccc4C)o3)nc2C#N)cc1
InChIKey: DTBAXTFELVMNHS-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 415.45, ALogP 5.31, HBA 7, HBD 1, PSA 93.45, QED 0.42
Compound (SMILES): COc1ccc(-c2nc3nc(C)cc(Nc4ccc(C(C)=O)cc4)n3n2)cc1
InChIKey: FMNVWPNVZLXCRW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.42, ALogP 4.05, HBA 7, HBD 1, PSA 81.41, QED 0.53
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4cccc(NS(C)(=O)=O)c4)nc4ccccc34)c2c1
InChIKey: XIIOZBGFXMOHDU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.59, ALogP 4.81, HBA 6, HBD 3, PSA 109, QED 0.29
Compound (SMILES): Cc1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCCc4ccccc4)ccc23)cc1
InChIKey: DWKBKUNIDLQDHN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.56, ALogP 5.89, HBA 4, HBD 1, PSA 46.4, QED 0.35
Compound (SMILES): CCC(C)(C)C(=O)O[C@@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: RYMZZMVNJRMUDD-VPFVRSNTSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.57, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): COc1ccc(C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3OC)CC2)cc1
InChIKey: CTRCZXQLOLXCPU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.55, ALogP 3.39, HBA 6, HBD 1, PSA 66.93, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1
InChIKey: FEBMFJCPJZZKAL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.52, ALogP 4.34, HBA 6, HBD 2, PSA 83.98, QED 0.49
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3ccc(F)cc3)nc3cnc(OC)nc32)cc1
InChIKey: OCWKNQRZEXRIDS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.36, ALogP 3, HBA 7, HBD 0, PSA 79.13, QED 0.54
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1
InChIKey: WAQLTGMUTCDBAR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.9, ALogP 4.64, HBA 3, HBD 1, PSA 52.23, QED 0.53
Compound (SMILES): CCc1cccc(C)c1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2ncccn12
InChIKey: UYMQIQJWNWBEQX-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 413.53, ALogP 4.85, HBA 6, HBD 1, PSA 54.69, QED 0.51
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1
InChIKey: HDZQZKXRZFBUAW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 518.6, ALogP 3.34, HBA 9, HBD 1, PSA 109.14, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1nc(NCc2cccnc2)c2ccccc2n1
InChIKey: CEQLQASMSSMHDS-UHFFFAOYSA-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 331.38, ALogP 3.91, HBA 6, HBD 1, PSA 76.73, QED 0.61
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIKey: GPLSZRAZNLCMNP-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 464.93, ALogP 1.46, HBA 7, HBD 1, PSA 110.48, QED 0.57
Compound (SMILES): Cc1noc(C)c1-c1nc(N2CCN(C)CC2)c2ccccc2n1
InChIKey: IVLIRMALWOWNQY-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 323.4, ALogP 2.65, HBA 6, HBD 0, PSA 58.29, QED 0.72
Compound (SMILES): CC1CN(C(=O)N2CCC(C(=O)NCCCc3ccccc3)CC2)c2cc(Cl)ccc2O1
InChIKey: ODTDWKCKWHRYIJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.99, ALogP 4.51, HBA 3, HBD 1, PSA 61.88, QED 0.67
Compound (SMILES): CC(C)c1ccc(NC(=O)C2CCN(c3nc(-c4ccc(C(C)C)cc4)no3)CC2)cc1
InChIKey: DPAPVNYRLXQNPQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 432.57, ALogP 5.84, HBA 5, HBD 1, PSA 71.26, QED 0.53
Compound (SMILES): COc1cc(NC(=O)CCc2c(C)nc3c4c(C)cc(C)nc4nn3c2C)cc(OC)c1
InChIKey: KGCJQRMYEHTFMN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.51, ALogP 4.1, HBA 7, HBD 1, PSA 90.64, QED 0.49
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)Nc4cc(Cl)ccc4Cl)CC3)c2c1C
InChIKey: BKQMNYLKLPPLFJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 435.38, ALogP 5.47, HBA 5, HBD 1, PSA 58.12, QED 0.59
Compound (SMILES): CC(C)CO[C@H](c1ccc2c(c1)OCO2)[C@H](C)Br
InChIKey: ZLVMDWQCFMCCCO-HZMBPMFUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.21, ALogP 3.91, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): COc1ccc(C)c2sc(N(Cc3cccnc3)C(C)=O)nc12
InChIKey: YNFOOFYYYDLHRJ-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 327.41, ALogP 3.56, HBA 5, HBD 0, PSA 55.32, QED 0.74
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3nc(NCc4ccccc4)ccc3c2)CC1
InChIKey: BYANIGBJVJHRJU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.53, ALogP 4.27, HBA 4, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(CCN3CCCCC3)c2n1
InChIKey: JNRWUPNBBVBVQG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.57, ALogP 4.9, HBA 6, HBD 1, PSA 58.87, QED 0.46
Compound (SMILES): COc1ccc(-c2cccc(NS(=O)(=O)c3cc(C)ccc3OC)c2)nn1
InChIKey: ICRFXROCDKTEHP-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 385.45, ALogP 3.27, HBA 6, HBD 1, PSA 90.41, QED 0.7
Compound (SMILES): COCCCC/C(=N/OCCN)c1ccc(C(F)(F)F)cc1
InChIKey: CJOFXWAVKWHTFT-ZHZULCJRSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.34, ALogP 3.2, HBA 4, HBD 1, PSA 56.84, QED 0.43
Compound (SMILES): N#Cc1cccc(-c2cncnc2-n2ccnc2)c1
InChIKey: XBXFKBLIMFZPAN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 247.26, ALogP 2.2, HBA 5, HBD 0, PSA 67.39, QED 0.7
Compound (SMILES): Cc1c(CC(=O)NCc2ccc(F)cc2)c(=O)oc2cc(O)c(Cl)cc12
InChIKey: QWRMCSJBFLOFLG-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 375.78, ALogP 3.46, HBA 4, HBD 2, PSA 79.54, QED 0.68
Compound (SMILES): Clc1ccccc1-c1cc(NCCN2CCOCC2)ncn1
InChIKey: BJDHOKBPNIZJPY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.81, ALogP 2.54, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): COc1cccc(CNC(=O)C(=O)NCC(c2ccco2)S(=O)(=O)c2cccs2)c1
InChIKey: WCOFLNPDQCRFDP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 448.52, ALogP 2.3, HBA 7, HBD 2, PSA 114.71, QED 0.51
Compound (SMILES): CCOc1ccc2nc(N3CCCC(C(=O)Nc4ccc(Br)c(C)c4)C3)sc2c1
InChIKey: UACRNRGEHJLTIE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 474.42, ALogP 5.62, HBA 5, HBD 1, PSA 54.46, QED 0.52
Compound (SMILES): O=[N+]([O-])CC(O)c1ccc([N+](=O)[O-])cc1
InChIKey: IBGLUMJSLYZZRX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 212.16, ALogP 0.9, HBA 5, HBD 1, PSA 106.51, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc2c(-c3ccc(OC)c(OC)c3)nn(C)c2s1
InChIKey: AYYXLHXDXKYLPQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 451.5, ALogP 4.36, HBA 8, HBD 1, PSA 91.68, QED 0.44
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)NCc4ccccc4)ccc32)cc1
InChIKey: HFRBLSJOJPQBIH-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 = 10 nM (pChEMBL 8)
Descriptors: MW 465.53, ALogP 3.27, HBA 6, HBD 2, PSA 110.41, QED 0.41
Compound (SMILES): COc1ccc(/[N+]([O-])=C/c2ccoc2)cc1
InChIKey: URXABUOQRGOWBZ-JYRVWZFOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 217.22, ALogP 2.55, HBA 3, HBD 0, PSA 48.44, QED 0.34
Compound (SMILES): Clc1ccc(-n2ncc3c(NC4CCCC4)ncnc32)cc1
InChIKey: FJYSZUZJQNVUCZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.79, ALogP 3.82, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIKey: GWBBDQAFPPWWFJ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 355.44, ALogP 2.6, HBA 6, HBD 0, PSA 75.36, QED 0.82
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccccc4Cl)c(=O)c3c2)c1
InChIKey: DDPUAMNQEXIMCI-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 495.99, ALogP 4.53, HBA 4, HBD 3, PSA 108.13, QED 0.36
Compound (SMILES): CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@H]3CC[C@H]12
InChIKey: WDLUWTZZMHKUCV-RMTLURMGSA-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 508.66, ALogP 4.57, HBA 6, HBD 2, PSA 99.43, QED 0.23
Compound (SMILES): CCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3cc(C)ccc3nc21
InChIKey: WICYGVCSNORBFY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.46, ALogP 1.76, HBA 7, HBD 2, PSA 101.48, QED 0.64
Compound (SMILES): Cc1ccn2c(=O)c(C(=O)NCCc3ccccc3)c(O)nc2c1
InChIKey: MDTVXGGQQBDPRD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.35, ALogP 1.68, HBA 5, HBD 2, PSA 83.7, QED 0.77
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)NCCc3cccc(C)c3)ccc21
InChIKey: WZEROHNALZOKSJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 485.65, ALogP 3.35, HBA 4, HBD 2, PSA 95.58, QED 0.54
Compound (SMILES): Clc1ccccc1-c1cncnc1NCCc1cnc[nH]1
InChIKey: XHNOBHPZRKNNRP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 299.77, ALogP 3.17, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(OC)nc32)c1
InChIKey: MTILSWSVDLYMPC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.85, ALogP 3.57, HBA 7, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): CCOc1cc(C2Sc3ccccc3N=C3C2=C(O)c2ccccc23)ccc1O
InChIKey: JNFUTCYFEBEHCO-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 401.49, ALogP 6.04, HBA 5, HBD 2, PSA 62.05, QED 0.56
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc([O-])cc6)oc45)c3)oc2c1.[K+]
InChIKey: LFJNJRGWCDXJOG-UHFFFAOYSA-M
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 705 locus. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 566.52, ALogP 5.74, HBA 10, HBD 4, PSA 159.8, QED 0.2
Compound (SMILES): O=c1c(-c2ccc(F)c(F)c2)nc2cncnc2n1C1CC1
InChIKey: JDLGBMLOFFJGSV-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 = 100 nM (pChEMBL 7)
Descriptors: MW 300.27, ALogP 2.47, HBA 5, HBD 0, PSA 60.67, QED 0.73
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N(C)C)nc21
InChIKey: TUVOAUYLUZIDRV-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.35, ALogP 1.84, HBA 7, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): c1csc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1
InChIKey: NXGMHYBAVIPUDE-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 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): Brc1ccc(-c2csc(N3CCCCC3)n2)cc1
InChIKey: FPJVABPZQNPRLW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Enhancers of SMN2 Splice Variant Expression for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1733, 1474, 1739, 1458, 1740 ]
Measurement: Potency = 13734.7 nM (pChEMBL 4.860000133514404)
Descriptors: MW 323.26, ALogP 4.56, HBA 3, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): Nc1cccc(-c2cn3ccsc3n2)c1
InChIKey: ASXLSRKDSOSGQE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 215.28, ALogP 2.65, HBA 4, HBD 1, PSA 43.32, QED 0.63
Compound (SMILES): Cn1c(NN)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIKey: NSULCCIVCRKHIZ-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 25247 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.32, ALogP -0.23, HBA 8, HBD 2, PSA 99.87, QED 0.51
Compound (SMILES): CCn1nc(C)c2c(-c3ccccc3)cc(=O)n(C(C)C(=O)NCc3cccc(OC)c3)c21
InChIKey: MLHMMEGKFPWOSY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 444.54, ALogP 4.08, HBA 6, HBD 1, PSA 78.15, QED 0.47
Compound (SMILES): CCCCCCCN1C(Nc2ccccc2)=NC[C@@H]1CC(C)C
InChIKey: QXUKVIGEIGRVAI-IBGZPJMESA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 315.51, ALogP 5.16, HBA 3, HBD 1, PSA 27.63, QED 0.64
Compound (SMILES): C#CCN(C)C(C)Cc1ccccc1.Cl
InChIKey: IYETZZCWLLUHIJ-UHFFFAOYSA-N
Target: 14-3-3 protein gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P61981
Assay: PUBCHEM_BIOASSAY: 14-3-3 protein interaction modulators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 422 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2Cc1ccccc1
InChIKey: QNKCYRFVCIAPFT-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 464.96, ALogP 2.45, HBA 7, HBD 1, PSA 79.16, QED 0.49
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)CN(C(=O)Nc1cccc(F)c1)C2
InChIKey: VSZLZVRAUNCALX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.43, ALogP 2.93, HBA 3, HBD 1, PSA 57.58, QED 0.88
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cncnc2n1Cc1ccc(F)cc1
InChIKey: KEBCWVZLGKILTC-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.78, ALogP 3.69, HBA 5, HBD 0, PSA 60.67, QED 0.55
Compound (SMILES): CCc1cnc2c(c1SCC(=O)c1ccc(OC)cc1)c(=O)n(C)c(=O)n2C
InChIKey: ABISDXKGCQGIIM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.47, ALogP 2.18, HBA 8, HBD 0, PSA 83.19, QED 0.47
Compound (SMILES): COc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCCCCC2)o1
InChIKey: PXOSVOAIAQGZDG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 446.96, ALogP 5.22, HBA 6, HBD 0, PSA 72.64, QED 0.53
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)coc2c1
InChIKey: MKFGOOPYNSFLQE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.54, ALogP 4.34, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): COCCNc1nc(-c2ccoc2)nc2ccccc12
InChIKey: AJWZNPHKLAIAJV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.3, ALogP 2.95, HBA 5, HBD 1, PSA 60.18, QED 0.72
Compound (SMILES): Cc1ccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)o1
InChIKey: IAFJMOAOPOBJJO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.37, ALogP 4.42, HBA 6, HBD 1, PSA 60.93, QED 0.59
Compound (SMILES): Br.CC[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O
InChIKey: IWSVSZYIGVGHCN-NPDULBNRSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.44, ALogP 3.4, HBA 4, HBD 1, PSA 45.59, QED 0.94
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2ccc(C(C)C)cc2)cc1
InChIKey: KEFIZCPJCNWBHF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 471.58, ALogP 6.19, HBA 5, HBD 1, PSA 75.29, QED 0.34
Compound (SMILES): CS(=O)(=O)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: COMHSXIGTROCQT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.43, ALogP 1.72, HBA 4, HBD 0, PSA 53.51, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(=O)n4nc(Nc5ccccc5C)sc4nc3c2)cc1Cl
InChIKey: XSCCLPGCTJOZQP-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 491.96, ALogP 5.27, HBA 8, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIKey: ZKIUZXSOQMYIAW-DEOSSOPVSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6860 nM (pChEMBL 5.164000034332275)
Descriptors: MW 498.49, ALogP 3.84, HBA 6, HBD 4, PSA 141.86, QED 0.24
Compound (SMILES): Cn1c(=O)c(-c2ccc(F)cc2)nc2cncnc21
InChIKey: BGQSYUNCTDRLBR-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 256.24, ALogP 1.53, HBA 5, HBD 0, PSA 60.67, QED 0.66
Compound (SMILES): Cc1c(C)c2c(OCC(=O)N3CCC[C@H]3C(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3
InChIKey: ZEIHSLCNUGOYKG-HNNXBMFYSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 429.47, ALogP 2.97, HBA 6, HBD 1, PSA 106.28, QED 0.74
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-DEOSSOPVSA-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 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): O=S(=O)(O)c1ccc2c(/N=N\c3c(O)ccc4ccccc34)cccc2c1
InChIKey: COUYJSSQPKTVIQ-DQRAZIAOSA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.41, ALogP 5.36, HBA 5, HBD 2, PSA 99.32, QED 0.37
Compound (SMILES): Cc1cccc(CNc2cc(-c3ccc(C(=O)N(C)C)cc3)ncn2)c1
InChIKey: UVBDIGYOWOVIOR-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 346.43, ALogP 3.77, HBA 4, HBD 1, PSA 58.12, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc2c(Cl)c3c(nc2c1)CCC3
InChIKey: IZOPHGXNXKGFJF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.79, ALogP 4.77, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): O=C(NCCc1ccccc1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3F)cc2c1=O
InChIKey: UJAFUDLLBOFOMC-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 465.51, ALogP 3.44, HBA 4, HBD 3, PSA 108.13, QED 0.39