lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(NC(=O)CSc2cc(C)c3ccccc3n2)c(Cl)cc1Cl
InChIKey: TYLJNAQCFJPNBS-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.31, ALogP 5.28, HBA 4, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): CCCCP(=O)(CCCC)Cc1ccccc1
InChIKey: PEFGTWNVPWGPEY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 252.34, ALogP 5.15, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CCC1CCCCN1CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21
InChIKey: PDQIWZRWILFCHZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 536.76, ALogP 3.32, HBA 6, HBD 1, PSA 90.03, QED 0.49
Compound (SMILES): CCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1ccc(C)cc1
InChIKey: NHNRCZFIQVNHJF-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 467.64, ALogP 4.17, HBA 6, HBD 2, PSA 88.91, QED 0.57
Compound (SMILES): O=C(CSCC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1)Nc1nccs1
InChIKey: FPYJQUAUWWFBRP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.52, ALogP 3.31, HBA 9, HBD 2, PSA 102.44, QED 0.59
Compound (SMILES): COc1ccc(/C=C2\N=C(C)N(c3ccc(C(=O)O)cc3)C2=O)cc1OC
InChIKey: JUTKCTIFKXAVHX-YBEGLDIGSA-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 366.37, ALogP 3.21, HBA 5, HBD 1, PSA 88.43, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)[O-])cc1C.[Na+]
InChIKey: QUCDWLYKDRVKMI-UHFFFAOYSA-M
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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 186.23, ALogP 1.55, HBA 2, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cccc(NC(=S)N2CCc3ccccc3C2)c1
InChIKey: CPTZGLPIHBJMKP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.38, ALogP 3.35, HBA 3, HBD 1, PSA 58.41, QED 0.52
Compound (SMILES): CNC(=O)COc1ccc2oc3c(c2c1)CCCC3
InChIKey: MFWHSARGSKGCGT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 259.3, ALogP 2.44, HBA 3, HBD 1, PSA 51.47, QED 0.92
Compound (SMILES): O=C(Cn1cncn1)NCc1ccc(Cl)cc1
InChIKey: JHRGCGMEEYLJIT-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 250.69, ALogP 1.25, HBA 4, HBD 1, PSA 59.81, QED 0.89
Compound (SMILES): COC(=O)COc1ccc2oc(=O)cc(C)c2c1
InChIKey: KECDOAHYSVDJHW-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 248.23, ALogP 1.65, HBA 5, HBD 0, PSA 65.74, QED 0.61
Compound (SMILES): O=C(NC1CC1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1
InChIKey: PCADTDHEXZUWOL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.95, ALogP 1.86, HBA 5, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): COC(=O)c1c(-c2ccncc2)csc1NC(=O)c1ccoc1C
InChIKey: POTGPTIVWUHURY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.38, ALogP 3.75, HBA 6, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): O=C(CN1CCOCC1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1
InChIKey: OPNXTKHNCHWBSK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.3, ALogP 3.31, HBA 5, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): O=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccco1
InChIKey: DSTMSXKDEMRUHP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 321.36, ALogP 3.16, HBA 5, HBD 2, PSA 67.16, QED 0.71
Compound (SMILES): COc1ccc(-c2cc3nc(C)c(CCC(=O)NCc4ccccc4Cl)c(C)n3n2)c(OC)c1
InChIKey: OZABCSJYOQVWDD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 478.98, ALogP 4.93, HBA 6, HBD 1, PSA 77.75, QED 0.39
Compound (SMILES): O[C@H](C[C@@H]1CCCCN1)c1ccc2c(c1)oc1ccccc12
InChIKey: LKHZVNUBYURFCB-WMLDXEAASA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 295.38, ALogP 4.15, HBA 3, HBD 2, PSA 45.4, QED 0.76
Compound (SMILES): CN1CCC(=NNC(=O)C(=O)Nc2cccc(Br)c2)CC1
InChIKey: XJNLHQGCRWMGMH-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 353.22, ALogP 1.59, HBA 4, HBD 2, PSA 73.8, QED 0.63
Compound (SMILES): CNC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2s1
InChIKey: JSMMXPOTBNGHNK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.45, ALogP 2.17, HBA 7, HBD 2, PSA 97.39, QED 0.44
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c1
InChIKey: PBNXQNCSMIMMEP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 321.28, ALogP 2.12, HBA 5, HBD 1, PSA 73.22, QED 0.94
Compound (SMILES): CCOC(=O)C1=C(C)N=C2c3ccccc3C(=O)C2C1c1ccccc1
InChIKey: YBYSZNOMGYWBBK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 345.4, ALogP 3.92, HBA 4, HBD 0, PSA 55.73, QED 0.79
Compound (SMILES): Cc1cccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.O=C(O)C(=O)O
InChIKey: FZJHLANYBYZWOV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.43, ALogP 2.45, HBA 5, HBD 0, PSA 51.24, QED 0.81
Compound (SMILES): COCCn1c(SCc2cnc(-c3ccccc3)s2)nnc1-c1ccncc1
InChIKey: RNSDYYPEWHUCCV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.54, ALogP 4.4, HBA 8, HBD 0, PSA 65.72, QED 0.4
Compound (SMILES): COCC(C)OC(=O)c1c(N)n(CC(C)C)c2nc3ccccc3nc12
InChIKey: DTQZINVQOOIXQT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.43, ALogP 3.01, HBA 7, HBD 1, PSA 92.26, QED 0.68
Compound (SMILES): Cc1ccnc(SC2CC(=O)N(c3ccc(Cl)cc3)C2=O)n1
InChIKey: XRJNXVIMRHXSJQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.8, ALogP 2.86, HBA 5, HBD 0, PSA 63.16, QED 0.64
Compound (SMILES): COC(=O)c1sccc1N=C(S)N1CCN(c2ccc(F)cc2)CC1
InChIKey: TVPPOTVJEWJAKP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.48, ALogP 3.41, HBA 5, HBD 1, PSA 45.14, QED 0.38
Compound (SMILES): Cc1cc(NCCc2ccc(Cl)cc2)n2ncnc2n1
InChIKey: SRNBCVXOHLIYFQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 287.75, ALogP 2.74, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): O=C(NNc1c2ccccc2nc2ccccc12)C(O)c1ccccc1
InChIKey: VFVJSUMRIATWBP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.39, ALogP 3.56, HBA 4, HBD 3, PSA 74.25, QED 0.39
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2C)n2ncnc2n1
InChIKey: CZBUOEXMKIAXOD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.27, ALogP 2.62, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): COc1ccc(C2C(C(=O)Nc3cc(C)on3)c3ccccc3C(=O)N2C)cc1
InChIKey: MSVGVUNRVDUXJA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.43, ALogP 3.54, HBA 5, HBD 1, PSA 84.67, QED 0.74
Compound (SMILES): S=C(NCc1ccco1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MTXOAJNODHZMNY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.54, ALogP 4.06, HBA 3, HBD 1, PSA 31.65, QED 0.66
Compound (SMILES): CCCC(=O)NC(c1ccc(OC)c(OC)c1)c1c(O)ccc2ccccc12
InChIKey: HELAODKXWJARJK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.46, ALogP 4.57, HBA 4, HBD 2, PSA 67.79, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)NCCCN2CCN(c3cc(C)ccc3C)CC2)cc1
InChIKey: OYPLCWQTVBUWTM-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 396.54, ALogP 3.65, HBA 4, HBD 2, PSA 56.84, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)CSC2CCCCC2)cc1
InChIKey: WHZXECRZNJDUML-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.4, ALogP 3.7, HBA 3, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cc1sc(-n2c(C)cc(/C=C3\SC(=S)NC3=O)c2C)c(C#N)c1C
InChIKey: ASJASRUWLZUSCV-NSIKDUERSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 373.53, ALogP 4.13, HBA 6, HBD 1, PSA 57.82, QED 0.64
Compound (SMILES): CCn1cc(Br)c(C(=O)NN)n1
InChIKey: WMUOIHRODFJQFW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.07, ALogP 0.27, HBA 4, HBD 2, PSA 72.94, QED 0.44
Compound (SMILES): COc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6ccc7c(c6)OCO7)C(=O)[C@@H]45)[C@H]23)cc1OC
InChIKey: ZQLHQYCVNJRKSX-UPLZHBHNSA-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 462.46, ALogP 2.61, HBA 8, HBD 0, PSA 95.89, QED 0.64
Compound (SMILES): C[n+]1ccc(/C=C/c2c[nH]c3ccc(F)cc23)cc1.[I-]
InChIKey: PBQVEPQKJYGZGZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 253.3, ALogP 3.3, HBA 0, HBD 1, PSA 19.67, QED 0.68
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2Cl)CC1)N=Nc1c(O)[nH]c2ccccc12
InChIKey: JYMXQZPCLYVXNZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.89, ALogP 3.96, HBA 5, HBD 2, PSA 84.29, QED 0.62
Compound (SMILES): CC(C)NC(=O)c1c(O)nc2ccccc2c1O
InChIKey: NDBCQYVVMLIKRI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 246.27, ALogP 1.78, HBA 4, HBD 3, PSA 82.45, QED 0.75
Compound (SMILES): Cc1cc(C)cc(-n2cnc3cc(C(=O)NC4CCCCCC4)ccc32)c1
InChIKey: GAFIGEJJIAMKBD-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 361.49, ALogP 5.09, HBA 3, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(N3CCN(CCOc4ccccc4)CC3)n1-2.O=C(O)/C=C/C(=O)O
InChIKey: JNGAMLWTWSVBQA-WLHGVMLRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 533.46, ALogP 5.13, HBA 7, HBD 0, PSA 58.78, QED 0.34
Compound (SMILES): COc1ccc(N(C)C(=O)CCS(=O)(=O)c2cccc3nonc23)cc1
InChIKey: CPRICGJJTDOASP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.41, ALogP 2.06, HBA 7, HBD 0, PSA 102.6, QED 0.65
Compound (SMILES): CC(=O)Oc1ccc2nc(-c3cccs3)oc(=O)c2c1
InChIKey: LAOIDZXLMACBIW-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 287.3, ALogP 2.84, HBA 6, HBD 0, PSA 69.4, QED 0.54
Compound (SMILES): CN(CC(=O)ONC(=N)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIKey: JKKJUXUNYDYQTK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 426.29, ALogP 2.14, HBA 5, HBD 2, PSA 99.56, QED 0.43
Compound (SMILES): CC1CCN(CC(C)OC(=O)c2ccc3c(c2)OCCO3)CC1.Cl
InChIKey: JTWGAUKSOMPOQS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.4, ALogP 2.74, HBA 5, HBD 0, PSA 48, QED 0.8
Compound (SMILES): COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIKey: WNAYNBDAJBVOPW-OAQYLSRUSA-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 446.46, ALogP 3.09, HBA 6, HBD 1, PSA 101.84, QED 0.38
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnnn2-c2ccccc2)c1C
InChIKey: AIQXDIVCWNHJEF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.45, ALogP 2.76, HBA 8, HBD 1, PSA 102.76, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(Cc4ccncc4)C3)C2)cc1
InChIKey: HBQMKCQXIDJULT-QFIPXVFZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.48, ALogP 3.22, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): O=C(Cn1cnc2onc(-c3ccc(F)cc3)c2c1=O)Nc1ccc(F)c(Cl)c1
InChIKey: CNHMNBJGQSXMOV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.77, ALogP 3.62, HBA 6, HBD 1, PSA 90.02, QED 0.55
Compound (SMILES): Cc1ccc(/C=C/c2nc3ccccc3n2S(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: BAPSITNIHKKNDI-BUHFOSPRSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 408.91, ALogP 5.41, HBA 4, HBD 0, PSA 51.96, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)CNc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)N(C)C
InChIKey: LIVGFXRRCSISDM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 432.55, ALogP 2.13, HBA 6, HBD 2, PSA 90.98, QED 0.7
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)c1
InChIKey: GCKIDGYARUIBKL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.52, ALogP 3.17, HBA 8, HBD 3, PSA 133.39, QED 0.45
Compound (SMILES): CCC(C(=O)NCCc1ccccc1)n1nc(C)c2sc3ccccc3c2c1=O
InChIKey: RIBJICBQSLSOIE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 405.52, ALogP 4.23, HBA 5, HBD 1, PSA 63.99, QED 0.52
Compound (SMILES): CC(C)COC(=O)Cn1cnc2ccc(Br)cc2c1=O
InChIKey: RBALOPZPHHPXAO-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 339.19, ALogP 2.36, HBA 5, HBD 0, PSA 61.19, QED 0.8
Compound (SMILES): O=C1SCCC1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: DHWAXEAJBUHEFN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.33, ALogP 0.91, HBA 6, HBD 1, PSA 106.38, QED 0.65
Compound (SMILES): CC1=CC(C)(C)N=C(S)N1c1ccc2ccccc2c1
InChIKey: OIPTXZUUEKDUPJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.41, ALogP 4.63, HBA 2, HBD 1, PSA 15.6, QED 0.75
Compound (SMILES): COc1ccc2sc(N3C(=O)C4CC=C(C)CC4C3=O)nc2c1
InChIKey: JFWBHETVYAXZHJ-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 328.39, ALogP 3.15, HBA 5, HBD 0, PSA 59.5, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(OCCCF)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: SWRJCXLJNMIGJO-FMIVXFBMSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 382.48, ALogP 3.78, HBA 3, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): O=C(O)CSc1nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc2s1
InChIKey: IXWUCMZBERJGMM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.89, ALogP 4.14, HBA 6, HBD 2, PSA 88.52, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1Oc1ccc(Cl)cc1
InChIKey: WIUKFHIXYFBDBO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.79, ALogP 5.65, HBA 5, HBD 0, PSA 78.15, QED 0.34
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: UZKJSQCXBLTZFH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.88, ALogP 2.25, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): Cc1c(CCC(=O)NCc2ccc(F)cc2)c(=O)oc2cc(O)ccc12
InChIKey: IDAXTMAOAUARQS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.37, ALogP 3.2, HBA 4, HBD 2, PSA 79.54, QED 0.69
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(NC(=O)c3cccc(F)c3)c(Cl)cc21
InChIKey: ANRHBIMYWWKJNS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.76, ALogP 2.28, HBA 5, HBD 1, PSA 73.1, QED 0.71
Compound (SMILES): Cc1ccc2cc(C#N)c(NCCN=C(S)NCCCN3CCOCC3)nc2c1
InChIKey: BYPBUCYYZAEHDB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.56, ALogP 2.42, HBA 6, HBD 3, PSA 85.57, QED 0.27
Compound (SMILES): O=C(Cn1nc(C(F)(F)F)c2c1CCC2)NC1CCCCC1
InChIKey: BAZQSVUCSRDRHC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.34, ALogP 2.84, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): Cc1csc(N(C)C(=O)CSc2nnc(COc3ccccc3C)o2)n1
InChIKey: HSVQUXZFOORKNV-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 390.49, ALogP 3.48, HBA 8, HBD 0, PSA 81.35, QED 0.57
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C/C(C)=C/c2ccccc2)C1
InChIKey: VZLZWBUPBPQWIB-SAPNQHFASA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.47, ALogP 3.67, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COc1ccc(CN=C(S)NCc2ccc(F)cc2)cc1
InChIKey: ULZKJDQJNCDALU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 304.39, ALogP 3.41, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3ccc(C(=O)NCc4ccccc4Cl)cc32)cc1
InChIKey: LUGRWGFXDQVFLH-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 567.05, ALogP 4.99, HBA 6, HBD 2, PSA 102.2, QED 0.29
Compound (SMILES): S=C(NCCc1ccc(Cl)cc1)NC1CCCC1
InChIKey: CFVBMPLWDGWVOY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.84, ALogP 3.29, HBA 1, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): N#Cc1cn(Cc2ccccc2)c2ccccc12
InChIKey: DMYNZVMECAXLQU-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 44996 nM (pChEMBL 4.349999904632568)
Descriptors: MW 232.29, ALogP 3.56, HBA 2, HBD 0, PSA 28.72, QED 0.66
Compound (SMILES): S=C(Nc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: TZTGPKPSFAHZFS-JXMROGBWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.49, ALogP 3.71, HBA 2, HBD 1, PSA 18.51, QED 0.86
Compound (SMILES): Cc1ccc(-c2nnc(CSc3nnc(COc4cccc5ccccc45)n3-c3ccccc3)o2)cc1
InChIKey: WCVSEYBAUIPDKB-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.6, ALogP 6.65, HBA 8, HBD 0, PSA 78.86, QED 0.21
Compound (SMILES): CCOC(=O)C(C(=O)N1CCOCC1)C1CCCCC1
InChIKey: USZRSJWEOOFMIP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 283.37, ALogP 1.6, HBA 4, HBD 0, PSA 55.84, QED 0.58
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1-c1ccccc1
InChIKey: FEYRMXBCLPKSIJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 237.26, ALogP 3.53, HBA 1, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): Cc1c(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)c2ccccc2n1C
InChIKey: XUPRUNUGPGVWPP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 430.51, ALogP 5.32, HBA 3, HBD 1, PSA 28.4, QED 0.59
Compound (SMILES): CC(C)(C)c1csc(NC(=O)C2=COCCO2)n1
InChIKey: VMEJSONGAXKRKA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.34, ALogP 2.27, HBA 5, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): c1ccc(OCCSc2nnnn2C2CCCCC2)cc1
InChIKey: OBEVICZVSRHMBU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.42, ALogP 3.35, HBA 6, HBD 0, PSA 52.83, QED 0.6
Compound (SMILES): Cc1cccc(OCCn2c(SCC(=O)O)nc3ccccc32)c1
InChIKey: IRMKBFVKYQUHAR-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay
Measurement: Kd = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 342.42, ALogP 3.6, HBA 5, HBD 1, PSA 64.35, QED 0.66
Compound (SMILES): CCc1ccc(S(=O)(=O)N(C(=O)Oc2ccccc2)c2ccc3oc(C)c(C(=O)OC)c3c2)cc1
InChIKey: XXODHUZFDRZXPQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 493.54, ALogP 5.48, HBA 7, HBD 0, PSA 103.12, QED 0.33
Compound (SMILES): O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)NC1CC1
InChIKey: RUMFJEOSNFFXDT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.39, ALogP 2.37, HBA 6, HBD 1, PSA 86.11, QED 0.68
Compound (SMILES): O=C1C2=C(SCCS2)C(=O)N1c1ccccc1
InChIKey: FQEBEMGOPCBXPY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.34, ALogP 2.25, HBA 4, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): COc1ccc(OC)c(C2=NO[C@@H]3C(=O)N(c4cc(Cl)ccc4OC)C(=O)[C@H]23)c1
InChIKey: HEMJQAJNSHUMBM-AEFFLSMTSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.82, ALogP 2.66, HBA 7, HBD 0, PSA 86.66, QED 0.7
Compound (SMILES): CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Br)s1
InChIKey: WSGMAVJFMNUYJP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 486.46, ALogP 2.91, HBA 5, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccco2)s1
InChIKey: HRBYKMMGPASSCJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 393.42, ALogP 4.11, HBA 7, HBD 0, PSA 89.44, QED 0.52
Compound (SMILES): Cc1cccc[n+]1C1C(c2ccc([N+](=O)[O-])cc2)C(C#N)=C([C-](C#N)C#N)NC1(O)C1CC1
InChIKey: VPFRCQCGNFASQJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.46, ALogP 2.62, HBA 7, HBD 2, PSA 150.65, QED 0.31
Compound (SMILES): Cc1cc(=O)oc2cc(OC(C)C(=O)NCC3CCCO3)ccc12
InChIKey: UDEYQQNELZXCJX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.37, ALogP 2.16, HBA 5, HBD 1, PSA 77.77, QED 0.85
Compound (SMILES): Cn1cc(C(=O)NC2CCCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: NJAWNZOEVGQNDR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.56, ALogP 2.78, HBA 5, HBD 1, PSA 88.48, QED 0.75
Compound (SMILES): CCOC(=O)c1c(CN2CCCCC2)oc2ccc(OC)cc12.Cl
InChIKey: HGZSBQVMILARPH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.39, ALogP 3.6, HBA 5, HBD 0, PSA 51.91, QED 0.79