lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC(c1cccs1)N1Cc2ccccc2C1=O)Nc1ccc(Cl)cc1
InChIKey: MNQOXGLVVFHZEU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 396.9, ALogP 5.13, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CCOc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(F)ccc32)cc1
InChIKey: VARAZADQMMFROD-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 494.54, ALogP 4.32, HBA 6, HBD 1, PSA 94.47, QED 0.41
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)cc1
InChIKey: MUPMTIRKAONGKR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 471.51, ALogP 4.99, HBA 7, HBD 1, PSA 91.68, QED 0.36
Compound (SMILES): COc1cccc(Cc2nc3ccccc3nc2SCC(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: HMVIHVWTSAFQPY-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 = 199526.2 nM (pChEMBL 3.700000047683716)
Descriptors: MW 484.63, ALogP 4.67, HBA 6, HBD 0, PSA 58.56, QED 0.36
Compound (SMILES): COc1ccc(-c2c(C#Cc3ccsc3)c3ccccc3n2C)cc1
InChIKey: ZSYKOMAYFHDKBR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.45, ALogP 5.32, HBA 3, HBD 0, PSA 14.16, QED 0.45
Compound (SMILES): c1ccc(N2CC3(CCNCC3)C2)cc1
InChIKey: TTWPLLUKFPAKMW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 202.3, ALogP 1.88, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): COc1ccc(CCC(=O)NCCOc2ccc(Cl)cc2)cc1
InChIKey: CQFOQBMWYHOOKB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.82, ALogP 3.48, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2cccc(O)c2)cc1
InChIKey: QNHHDDVMZNPHBB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.43, ALogP 4.3, HBA 6, HBD 2, PSA 108.66, QED 0.46
Compound (SMILES): Cc1ccc(-n2ncc3c(NC4CCCC4)ncnc32)cc1
InChIKey: XQGOKBXDSJWRIT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 293.37, ALogP 3.48, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): O=C(CSc1nccn1Cc1ccccc1)Nc1ccc2c(c1)OCO2
InChIKey: COEHOSUQCYJXGO-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 367.43, ALogP 3.39, HBA 6, HBD 1, PSA 65.38, QED 0.68
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)n1
InChIKey: XRXDUBFLHXRZMO-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 440.98, ALogP 3.52, HBA 6, HBD 1, PSA 92.26, QED 0.56
Compound (SMILES): O=C(CN1CCCN(Cc2cccc(Cl)c2)S1(=O)=O)Nc1ccc2c(c1)OCCO2
InChIKey: IYMJWULKGCXILL-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 451.93, ALogP 2.5, HBA 5, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)CCn2c(=O)c3cccn3c3ccc(F)cc32)c1
InChIKey: NNUSDRXDTKLAFN-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 437.47, ALogP 3.16, HBA 6, HBD 1, PSA 73.97, QED 0.46
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(C[C@H]4CCCO4)c3n2)cc1
InChIKey: XDHKOLTWQSNYRF-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.44, ALogP 4.11, HBA 8, HBD 0, PSA 88.36, QED 0.42
Compound (SMILES): COC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2ccc(OC)cc2)c1
InChIKey: MNRILLBYKFMTTO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.41, ALogP 3.96, HBA 5, HBD 1, PSA 77.76, QED 0.63
Compound (SMILES): Cc1cccc(-c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2ccccc23)c1
InChIKey: KBQYIIAMKBIJBP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.45, ALogP 4.59, HBA 7, HBD 1, PSA 73.57, QED 0.47
Compound (SMILES): O=c1c2ccccc2nc2sc(Nc3ccc(F)cc3)nn12
InChIKey: ZWRDUJOJCDNBJF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 312.33, ALogP 3.19, HBA 6, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): COCCNc1nc(-c2cccc(NS(C)(=O)=O)c2)nc2ccccc12
InChIKey: VLEKMSCBJBQXIB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.45, ALogP 2.73, HBA 6, HBD 2, PSA 93.21, QED 0.62
Compound (SMILES): C=Cc1ccc(CN2C(=O)N(c3cccc(Cl)c3)S(=O)(=O)c3ccccc32)cc1
InChIKey: OTDZLTAOWPFDPY-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 424.91, ALogP 5.32, HBA 3, HBD 0, PSA 57.69, QED 0.57
Compound (SMILES): Cc1ccc(Nc2c3c(nc4ccccc24)CCC3)cc1F
InChIKey: CEJLMNNTBNWRGK-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 292.36, ALogP 4.91, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-c2ccccc2)s1
InChIKey: KEDQXACPBICSDW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.35, ALogP 4.81, HBA 2, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1-c1noc(C)n1
InChIKey: RQTLNWKKMJXDEL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-response Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) [Related pubchem assays: 927 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 2.7, HBA 7, HBD 0, PSA 88.77, QED 0.61
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)c3ccc(Cl)cc3)s2)cc1OC
InChIKey: FHIKHSSJAMWJLE-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 468.94, ALogP 3.29, HBA 8, HBD 1, PSA 110.72, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(C)cc2)cc1
InChIKey: CPMAIBZPAIATEN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.42, ALogP 4.51, HBA 3, HBD 3, PSA 95.5, QED 0.6
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(N)sc(C)c12
InChIKey: ZIUYNGVJWIQQOP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.38, ALogP 2.51, HBA 7, HBD 1, PSA 87.21, QED 0.75
Compound (SMILES): COc1ccc(CNC(=O)Cn2c(=O)c3cccn3c3ccccc32)cc1
InChIKey: KVMSCMWXSQHBRX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.4, ALogP 2.58, HBA 5, HBD 1, PSA 64.74, QED 0.59
Compound (SMILES): CN1CCN(C(=O)Nc2cccc(Cl)c2)c2cccnc21
InChIKey: FTEZWTSCDCYSBQ-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 302.77, ALogP 3.22, HBA 3, HBD 1, PSA 48.47, QED 0.88
Compound (SMILES): COc1ccc(CCNC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)cc1OC
InChIKey: RHMNUPGGNCTQHT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.58, ALogP 4.08, HBA 7, HBD 1, PSA 82.45, QED 0.4
Compound (SMILES): COc1cc(C(=O)Nc2ccc(OCc3cc(=O)n4ccc(C)cc4n3)cc2)cc(OC)c1OC
InChIKey: LGBVBSMXOZTBHV-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.5, ALogP 3.86, HBA 8, HBD 1, PSA 100.39, QED 0.41
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(Nc4ccccc4)nc32)c1
InChIKey: OGROMJXZYLPVGZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.52, ALogP 4.72, HBA 8, HBD 1, PSA 81.93, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)c2cc(-c3c(C)cc(C)cc3O)[nH]n2)c1
InChIKey: SUNGPJHQMFSMNH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.38, ALogP 3.96, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc4ccccc4c3)c12
InChIKey: WXSJGULLUWHLNF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death by measuring ATP level incubated for 48 hrs by ATPlite detection based HTT f2(ATP) assay
Measurement: AC50 = 15850 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.47, ALogP 4.19, HBA 8, HBD 0, PSA 69.38, QED 0.44
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C)c2n1
InChIKey: HTRGCLCOQQMTGK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.3, ALogP 2.1, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1cccc(C(F)(F)F)c1
InChIKey: QQHWUGFIZGTCRW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 334.25, ALogP 2.84, HBA 3, HBD 2, PSA 75.27, QED 0.83
Compound (SMILES): Cc1c(C)n(Cc2ccc(Cl)cc2)c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc12
InChIKey: ALYCNDFFTHUBHX-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 496.03, ALogP 4.58, HBA 4, HBD 2, PSA 94.19, QED 0.39
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIKey: MPDKRLCTQLCKDS-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.47, ALogP 3, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(Br)cc3F)n2n1
InChIKey: IBWPRHQZWKAIEV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 590.48, ALogP 5.81, HBA 8, HBD 1, PSA 90, QED 0.19
Compound (SMILES): CC1CCc2c(sc3nnn(Cc4ccc(F)cc4)c(=O)c23)C1
InChIKey: MFJYAONBFDVTNR-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 329.4, ALogP 3.17, HBA 5, HBD 0, PSA 47.78, QED 0.73
Compound (SMILES): Fc1ccc(-c2cn3cc(Cc4ccc(Cl)cc4)sc3n2)cc1
InChIKey: BHSWXQATABOUTG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.83, ALogP 5.45, HBA 3, HBD 0, PSA 17.3, QED 0.48
Compound (SMILES): O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCc1ccccn1
InChIKey: UDVBEJLZYOEXNX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 386.41, ALogP 3.55, HBA 5, HBD 1, PSA 81.43, QED 0.51
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccccc2Cl)n2nnnc2N1
InChIKey: FKXCPPGJFMTQPI-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 380.84, ALogP 3.56, HBA 6, HBD 2, PSA 84.73, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3ccc4c(c3)OCO4)cnn2-c2ccc(F)cc2F)CC1
InChIKey: OAIVJYMZEKQRFN-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 526.54, ALogP 5.25, HBA 7, HBD 1, PSA 94.92, QED 0.5
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCCOC(C)C
InChIKey: IDDABSGBFRCPHU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 563.69, ALogP 5.33, HBA 8, HBD 0, PSA 99.21, QED 0.19
Compound (SMILES): CC(C)(C)C1CCC(=O)N(CCOc2ccccc2)CC1
InChIKey: JPVOVHUCPMPQNE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.42, ALogP 3.74, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Cc1ccc(-n2c(/C=C/c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIKey: ZDNBYPIMDQHVMA-SDNWHVSQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.41, ALogP 5.88, HBA 3, HBD 0, PSA 34.89, QED 0.43
Compound (SMILES): Cc1cc(=O)n2nc(N3CCCC3C(=O)Nc3cccc(Cl)c3C)sc2n1
InChIKey: AUECTVJQOGLRNE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.9, ALogP 3.03, HBA 7, HBD 1, PSA 79.6, QED 0.73
Compound (SMILES): COc1cccc(C2C=C(c3ccc(C)c(C)c3)Nc3nnnn32)c1OC
InChIKey: SJBKDFSNBBIQAN-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 363.42, ALogP 3.36, HBA 7, HBD 1, PSA 74.09, QED 0.77
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc32)cc1
InChIKey: SJSBFWPSDGXFQQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 542.59, ALogP 3.19, HBA 8, HBD 2, PSA 120.66, QED 0.32
Compound (SMILES): CCc1ccc(NC(=O)CSc2ccc3nc(-c4ccc(OC)cc4)cn3n2)cc1
InChIKey: KKMZIOARBBWZPX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.52, ALogP 4.7, HBA 6, HBD 1, PSA 68.52, QED 0.44
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)C1COc2ccccc2C1
InChIKey: LLELBEDQLIAFIU-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 399.92, ALogP 2.83, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1cccc(C)c1
InChIKey: FUVVLAFWQWMMDK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 404.49, ALogP 5.3, HBA 5, HBD 1, PSA 60.45, QED 0.47
Compound (SMILES): O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H](O)COCc4ccco4)[C@@H]3CC[C@@H]2C(=O)N1C1CCCCC1
InChIKey: ABMXANQNCQQENX-WOVXUEKZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 504.58, ALogP 1.62, HBA 9, HBD 3, PSA 142.03, QED 0.36
Compound (SMILES): Fc1cccc(/C=N\N=C/c2cccc(F)c2)c1
InChIKey: YYMCVDNIIFNDJK-XFQWXJFMSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 244.24, ALogP 3.42, HBA 2, HBD 0, PSA 24.72, QED 0.58
Compound (SMILES): COCC(=O)NCc1nc2cccnc2n1Cc1ccc(F)cc1
InChIKey: IOUPPEURRSZVKT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.35, ALogP 1.88, HBA 5, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: WHDYCYLVSGWIOL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.47, ALogP 5.42, HBA 4, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2nc3ccccc3nc2N2CCCCC2)cc1
InChIKey: UKRJRPVPOGHCBM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.44, ALogP 4.08, HBA 5, HBD 1, PSA 75.19, QED 0.7
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)N1CCCCC1
InChIKey: QBDNKDZDJPVOJY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.93, ALogP 4.07, HBA 5, HBD 0, PSA 60.13, QED 0.49
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc2n1CCc1ccccc1
InChIKey: MSDNUQVWILPQAW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.46, ALogP 3.21, HBA 7, HBD 0, PSA 73.14, QED 0.47
Compound (SMILES): COc1ccc(-n2nnc(-c3nc(-c4ccc5c(c4)OCO5)no3)c2C)cc1Cl
InChIKey: QIOOXUFSLFOXKJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.81, ALogP 3.68, HBA 9, HBD 0, PSA 97.32, QED 0.5
Compound (SMILES): COc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc32)c1
InChIKey: ICNKYZDSUXGQOD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 529.06, ALogP 6.63, HBA 4, HBD 1, PSA 58.64, QED 0.29
Compound (SMILES): Cc1nn(CC(=O)NC2CC2)c(=O)c2cc3ccccc3n12
InChIKey: NTMRGVLVQTXBQN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.33, ALogP 1.24, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): COc1cc(NC(=O)Cn2c(SCc3ccc(F)cc3)nc3cccnc32)cc(OC)c1
InChIKey: HPDOLGILFWQXQS-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 452.51, ALogP 4.52, HBA 7, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): C[C@H]1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@@]1(C(=O)O)c1ccccc1
InChIKey: ZCGOMHNNNFPNMX-TUXHGLMRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.53, ALogP 4.89, HBA 3, HBD 1, PSA 64.33, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4ccsc4n3)cc2)cc1
InChIKey: ZDNRVYBDDFBUAP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.54, ALogP 4.66, HBA 7, HBD 1, PSA 89.77, QED 0.44
Compound (SMILES): CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(N(CC)CC)cc3)CC2)cc1
InChIKey: SLYIGDQBPFSNSO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 467.61, ALogP 3.13, HBA 6, HBD 2, PSA 77.15, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)C(C)Sc2nc3c(c(=O)[nH]2)CCCC3)cc1Cl
InChIKey: AGTATSZFZZNXDZ-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 377.9, ALogP 3.73, HBA 4, HBD 2, PSA 74.85, QED 0.63
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(C3CC3)c2=O)cc1
InChIKey: UAZWJMFLSVSYHC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.44, ALogP 1.61, HBA 8, HBD 1, PSA 85.17, QED 0.74
Compound (SMILES): CCc1ccc(NC(=O)c2cc(S(=O)(=O)NC3CCCC3)ccc2F)cc1
InChIKey: FFWKQLFHIGWNBX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.48, ALogP 3.86, HBA 3, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCN(c2ccccc2F)CC1
InChIKey: BRIKXLKKQXXJRD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.47, ALogP 4.41, HBA 4, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): O=C1CN(C(=O)COc2ccc(Cl)cc2Cl)C(c2ccc(F)cc2)c2cc(F)ccc2N1
InChIKey: YTXKKERCEXLLPS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 477.29, ALogP 5.22, HBA 3, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): COc1ccc(N2CC(NC(=O)c3ccc(OC(C)C)cc3)CC2=O)cc1
InChIKey: BTPVKMYWZYGINW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.43, ALogP 3.02, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): N#Cc1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1
InChIKey: ZNZZJRAEDVNPRQ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Luminescence counterscreen assay for p97 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of the C522A mutant p97 ATPase: synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517, 1551 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.35, ALogP 3.84, HBA 6, HBD 3, PSA 89.17, QED 0.68
Compound (SMILES): Cc1cccc(C(=O)n2nc(C)c(S(=O)(=O)N3CCOCC3)c2C)c1
InChIKey: QODRQTJPLVNARF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.44, ALogP 1.52, HBA 6, HBD 0, PSA 81.5, QED 0.83
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cn2cc(S(=O)(=O)Cc3cccc(Cl)c3)c3ccccc32)c1
InChIKey: GSLVSZAYEXECAZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 466.99, ALogP 5.52, HBA 4, HBD 1, PSA 68.17, QED 0.41
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3nc4ccccc4s3)c(C)c2)cc1
InChIKey: XGFFQZBFONBCDQ-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 388.49, ALogP 5.46, HBA 4, HBD 1, PSA 51.22, QED 0.49
Compound (SMILES): Cc1cc(C)c2c(=O)cc(C(=O)Nc3sc4c(c3C#N)CCCC4)oc2c1
InChIKey: LXDWXBBPUHWMNE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 378.45, ALogP 4.47, HBA 5, HBD 1, PSA 83.1, QED 0.71
Compound (SMILES): O=C(COc1ccc(F)cc1)NCc1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1
InChIKey: CWTUHFJXOLNSAY-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 422.43, ALogP 3.86, HBA 3, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CCc1cc2c(-c3ccccc3)cc(=O)oc2c2c1OCN(Cc1ccc(F)cc1)C2
InChIKey: YWEYLAQXHXWVEI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.46, ALogP 5.51, HBA 4, HBD 0, PSA 42.68, QED 0.41
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2c3ccccc3C(=O)N21)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: JXLKCKHEADTSCK-UXLAOXSESA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 528.61, ALogP 3.24, HBA 4, HBD 3, PSA 122.81, QED 0.45
Compound (SMILES): COc1ccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)no3)nnc2-c2ccncc2)cc1
InChIKey: DPULFNLSHNNHIO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.95, ALogP 5.33, HBA 9, HBD 0, PSA 91.75, QED 0.29
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(Oc4cccc(Cl)c4)nc32)c1
InChIKey: BNBWGPORZJPMDH-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.85, ALogP 4, HBA 7, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): CCN(CC)c1cc(NC2CCCCC2)c2c3c(onc13)-c1ccccc1C2=O
InChIKey: RLIJKMRSZHYFRL-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 389.5, ALogP 5.63, HBA 5, HBD 1, PSA 58.37, QED 0.48
Compound (SMILES): CC(C)(C)C1CCC(=O)N(CCSc2ccccc2)CC1
InChIKey: NHVDFDFXFZBBJT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.49, ALogP 4.45, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)c1ccc(Cl)cc1
InChIKey: VEGMOAPLBUYBTD-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 414.92, ALogP 4.2, HBA 5, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): Cc1ccc2[nH]c(SCc3nc(-c4ccc(Cl)cc4)no3)nc2c1
InChIKey: VVTXXUANECXNFV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.84, ALogP 4.87, HBA 5, HBD 1, PSA 67.6, QED 0.53
Compound (SMILES): COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccccc2)cc1
InChIKey: UVGLSPQSYDRUON-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 425.49, ALogP 4.58, HBA 4, HBD 2, PSA 78.45, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1
InChIKey: XIQWWKCEEKMESC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  7331 nM (pChEMBL 5.135000228881836)
Descriptors: MW 418.47, ALogP 3.99, HBA 5, HBD 2, PSA 95.83, QED 0.67
Compound (SMILES): Cc1nc(NC2CCCCC2)c2nc(-c3ccccc3)n(CCCN3CCOCC3)c2n1
InChIKey: HYWCJIQPOAEWLG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.59, ALogP 4.27, HBA 7, HBD 1, PSA 68.1, QED 0.6