lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(Nc4cccc(OC)c4)nc32)cc1
InChIKey: WWZAIKPRYDVWBP-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 457.52, ALogP 4.67, HBA 9, HBD 1, PSA 91.16, QED 0.4
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4oc5ccccc5c4C[C@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314
InChIKey: ZHVWWEYETMPAMX-JTMVAAEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.49, ALogP 3.84, HBA 5, HBD 2, PSA 66.07, QED 0.67
Compound (SMILES): CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C)c2n1
InChIKey: IMILAJWCMBGDGC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.31, ALogP 1.96, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc2snnc2c1
InChIKey: LCSOVTYFZSPEDE-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 338.31, ALogP 4.35, HBA 4, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cccc2N(CCO)CCO
InChIKey: JEWJHTTZILLULZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  28810 nM (pChEMBL 4.539999961853027)
Descriptors: MW 311.34, ALogP 1.25, HBA 5, HBD 2, PSA 77.84, QED 0.74
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2nnn(Cc3ccc(F)cc3Cl)c2N)c1
InChIKey: FNSZAEOHQNJZHR-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 373.82, ALogP 3.57, HBA 5, HBD 2, PSA 85.83, QED 0.73
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIKey: FAPKPPCHRGKKIU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.88, ALogP 5.34, HBA 5, HBD 2, PSA 71.45, QED 0.44
Compound (SMILES): COc1ccc(C2CC(=O)N(CC(=O)Nc3ccc(C(C)=O)cc3)c3ccccc3S2)cc1OC
InChIKey: OFRDBFMZCXXKAH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.58, ALogP 5.12, HBA 6, HBD 1, PSA 84.94, QED 0.46
Compound (SMILES): N#C/C(=C/c1ccc(O)c(O)c1)C(=O)OC/C=C/c1ccccc1
InChIKey: XGHYFEJMJXGPGN-CHLGNXTCSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.33, ALogP 3.26, HBA 5, HBD 2, PSA 90.55, QED 0.38
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2cc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)cc1
InChIKey: JDNWBVYQBKDOQM-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 454.6, ALogP 3.35, HBA 5, HBD 1, PSA 74.65, QED 0.62
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)NC(C)c2ccccc2)CC1
InChIKey: FBGRWTRNJRSBTF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 457.55, ALogP 2.89, HBA 6, HBD 1, PSA 101.62, QED 0.61
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccccc1OC
InChIKey: XBWAGMAWOGROLZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.36, ALogP 3.61, HBA 4, HBD 2, PSA 80.42, QED 0.7
Compound (SMILES): Cc1ccc(-n2nc(CO)c(C(=O)NCCO)n2)cc1
InChIKey: NNELHKUAKLIVCC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.3, ALogP -0.21, HBA 6, HBD 3, PSA 100.27, QED 0.7
Compound (SMILES): N#C/C(=C\c1cc(Br)c(O)c(Br)c1)c1nc2ccccc2c(=O)[nH]1
InChIKey: WSQUMABTRPTOSM-BJMVGYQFSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.09, ALogP 4.22, HBA 4, HBD 2, PSA 89.77, QED 0.58
Compound (SMILES): COc1cc(N(C)C)cc(CN(C)CCc2ccc([N+](=O)[O-])cc2)c1O
InChIKey: GOKYHQGRIIXMNE-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 3.05, HBA 6, HBD 1, PSA 79.08, QED 0.58
Compound (SMILES): COC(=O)c1c(NC(=O)Cc2coc3cc(C)ccc23)sc2c1CCC2
InChIKey: POKJBAUEWIKHRA-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 369.44, ALogP 4.26, HBA 5, HBD 1, PSA 68.54, QED 0.7
Compound (SMILES): Cc1ccc(NC(c2nnc(-c3ccccc3)o2)c2ccccc2F)c([N+](=O)[O-])c1
InChIKey: KPKASNGZHPWIEP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.4, ALogP 5.29, HBA 6, HBD 1, PSA 94.09, QED 0.35
Compound (SMILES): COc1cccc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)c1
InChIKey: GYYFLYOVEUYNPY-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.45, ALogP 3.05, HBA 6, HBD 1, PSA 59.51, QED 0.73
Compound (SMILES): CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cc(Cl)cc(Cl)c1
InChIKey: XHAKQYGASGVARV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.25, ALogP 3.91, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): Cc1ccc(-c2cnc(NCc3ccc(C(F)(F)F)cc3)n2C)cc1
InChIKey: QXTPWTFPRAJIBC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.37, ALogP 5.03, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1cccc(c1)Oc1ccc(c(O)c1)CC3N(C)CC2)N(C)CC4.Cl.Cl
InChIKey: SNFZOWCOEANLMI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 608.74, ALogP 6.86, HBA 8, HBD 1, PSA 72.86, QED 0.27
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)CN(c1ccncc1)C2
InChIKey: PKIUKTCBYHKBPD-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.4, ALogP 2.16, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)N1CCC2(CC1)CCN(C(=O)c1csnn1)CC2
InChIKey: KRUKIRYGXUKEHU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.49, ALogP 3.09, HBA 5, HBD 1, PSA 78.43, QED 0.86
Compound (SMILES): COc1cccc(NC(=O)/C(C#N)=C\c2cn(Cc3ccc(C)cc3)c3ccccc23)c1
InChIKey: DPNOOQNHFZRPGX-STZFKDTASA-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 421.5, ALogP 5.55, HBA 4, HBD 1, PSA 67.05, QED 0.33
Compound (SMILES): COC(=O)N1CCC2(CCCN(Cc3ccccc3)C2)CC1
InChIKey: DIPVPNBUIGTJNN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 3.13, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): O=c1cnc2cnc(Oc3ccccc3)nc2n1Cc1cccs1
InChIKey: AGAINYKORDFPCM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.38, ALogP 3.09, HBA 7, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): CN(C)c1ncc2ncc(=O)n(C3CC3)c2n1
InChIKey: XXGDWOOMPYLCJO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 231.26, ALogP 0.59, HBA 6, HBD 0, PSA 63.91, QED 0.76
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)c3c2c2ccccc2n3C)cc1
InChIKey: HTJDMNPQQKJLRS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 551.65, ALogP 4.94, HBA 8, HBD 1, PSA 98.46, QED 0.26
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3c(-c4ccc5c(c4)OCO5)noc3-c3ccsc3)cc2)nc2ccccc12
InChIKey: YJLRLBPNNUFJEB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 518.55, ALogP 7.38, HBA 7, HBD 1, PSA 94.68, QED 0.25
Compound (SMILES): CSc1ccc(CCNC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)cc1
InChIKey: VUEWWOOBQZTAOP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 451.62, ALogP 4.78, HBA 6, HBD 1, PSA 63.99, QED 0.39
Compound (SMILES): O=C(O)c1ccc2nc(-c3cc4cc(F)ccc4oc3=O)[nH]c2c1
InChIKey: OKWWGBLRKCUUQI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.27, ALogP 3.17, HBA 4, HBD 2, PSA 96.19, QED 0.55
Compound (SMILES): COc1ccc(C2CC(=O)Oc3cc4c(cc32)OCO4)cc1
InChIKey: BZNBKJUSJPQYPH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 298.29, ALogP 2.86, HBA 5, HBD 0, PSA 53.99, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O.[Cl-]
InChIKey: AJQWOUVFEBQHAN-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.65, ALogP 7.74, HBA 0, HBD 0, PSA 0, QED 0.2
Compound (SMILES): COc1ccc(-n2c(=O)cnc3cnc(Oc4ccccc4)nc32)cc1
InChIKey: TZQZZCNKFCEGOS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.35, ALogP 2.98, HBA 7, HBD 0, PSA 79.13, QED 0.57
Compound (SMILES): COc1cc(/C=C/c2ccc3cccc(O)c3n2)c(Br)cc1O
InChIKey: YOCHPEADEQUVAH-SOFGYWHQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.22, ALogP 4.59, HBA 4, HBD 2, PSA 62.58, QED 0.71
Compound (SMILES): COC(=O)c1c(-c2ccc(Cl)cc2)noc1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: MSPWWTFKHPBYOO-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 465.86, ALogP 5.13, HBA 6, HBD 0, PSA 58.81, QED 0.5
Compound (SMILES): Nc1c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)sc2nc3c(cc12)N1CCC3CC1
InChIKey: KLHNCJBQJMQVFV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.89, ALogP 5.5, HBA 5, HBD 2, PSA 71.25, QED 0.54
Compound (SMILES): CC(=O)NCCNc1ncncc1-c1ccccc1C(F)(F)F
InChIKey: QNCGHYCNQZHMNV-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 324.31, ALogP 2.71, HBA 4, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)c2ccc(C(C)(C)C)cc2)N2CCOCC2)cc1
InChIKey: JZWRBRKOMUYMFX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 409.57, ALogP 3.85, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): O=C1SC(Nc2ccc(Cl)cc2)C(=O)N1Cc1ccccc1
InChIKey: CTSLWDLUNCRRHR-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 332.81, ALogP 3.97, HBA 4, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)Cc2ccccc2)cc1OC
InChIKey: SYECWZZALHBLFG-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 488.99, ALogP 4.5, HBA 5, HBD 1, PSA 84.94, QED 0.48
Compound (SMILES): CC1CCCCN1c1nc(-c2ccc(C(C)(C)C)cc2)nc2ccccc12
InChIKey: YWAWBODWGXXKGY-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 359.52, ALogP 5.97, HBA 3, HBD 0, PSA 29.02, QED 0.56
Compound (SMILES): COc1ccccc1C1c2c(-c3ccc(Cl)cc3)n[nH]c2C(=O)N1c1ccc(C)cc1
InChIKey: NZALAYHRGNGCSX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.91, ALogP 5.8, HBA 3, HBD 1, PSA 58.22, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)N1CCC(C(=O)NCCC3=CCCCC3)CC1)CC(C)O2
InChIKey: IDKPYUNFLBXEST-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 425.57, ALogP 4.42, HBA 3, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): Cc1ccc(C)c2c1NC(C(=O)O)C1CC=CC21
InChIKey: UFDYDBRQKBXJOW-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.31, ALogP 2.84, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): Cc1ccc(CSc2nc3ccncc3n2Cc2nc(-c3ccccc3C)oc2C)cc1
InChIKey: OHJSBYJLNYYCGM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.57, ALogP 6.35, HBA 6, HBD 0, PSA 56.74, QED 0.29
Compound (SMILES): CC(=O)c1ccc(NC(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4)c3c2=O)cc1
InChIKey: UZSKFXYWRZVBPD-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 450.5, ALogP 4.24, HBA 6, HBD 1, PSA 85.99, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)C/C=C\[C@H](C)COC(=O)N[C@@H](C)C(=O)C/C=C\[C@H]2C)cc1
InChIKey: HXGKVBIPDUANLN-YGXJXQCESA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 506.62, ALogP 3.05, HBA 7, HBD 2, PSA 127.87, QED 0.48
Compound (SMILES): CC1CN(C(=O)N2CCC(C(=O)NCc3ccccc3F)CC2)c2cc(Cl)ccc2O1
InChIKey: JULIYEPFFXYGQD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.92, ALogP 4.21, HBA 3, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NC(c2ccc(Cl)cc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: BEKCSNIMRKXEFV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.33, ALogP 5.78, HBA 4, HBD 2, PSA 71.45, QED 0.4
Compound (SMILES): COc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C3CC3)c2n1
InChIKey: RSZRYHJKQLXECW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.29, ALogP 2.48, HBA 6, HBD 0, PSA 69.9, QED 0.74
Compound (SMILES): Cc1cc2c(cc3c(SCc4cccc(F)c4)nnc(C)n32)o1
InChIKey: DUVPYPOQZJGTGD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.38, ALogP 4.52, HBA 5, HBD 0, PSA 43.33, QED 0.52
Compound (SMILES): CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3[C@]45CCN4CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]3(O)C(=O)OC)[C@H]45)C2)C1.O=S(=O)(O)O
InChIKey: KDQAABAKXDWYSZ-DSRPYOOMSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 10691 nM (pChEMBL 4.96999979019165)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): CC1(C)CC(=O)c2c(oc3cc4c(cc23)OCO4)C1
InChIKey: NNUZNYASRIIWFF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.27, ALogP 3.32, HBA 4, HBD 0, PSA 48.67, QED 0.73
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4c(C)csc4n3)cc2)cc1
InChIKey: JXLBQENINAJNRW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.52, ALogP 4.07, HBA 8, HBD 1, PSA 99, QED 0.41
Compound (SMILES): O=C(NNc1ncnc2c1cnn2-c1ccccc1)c1cccc(Cl)c1
InChIKey: FGDPYFMDZPRTQH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.8, ALogP 3.23, HBA 6, HBD 2, PSA 84.73, QED 0.54
Compound (SMILES): CCN(CC)CCCNc1oc(/C=C/c2ccc(OC)c(OC)c2)nc1C#N
InChIKey: CQQYOPUSWHIXRX-PKNBQFBNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.48, ALogP 3.88, HBA 7, HBD 1, PSA 83.55, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)c(C)c1
InChIKey: ZFDLMIPDTSEUMJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 392.41, ALogP 5.2, HBA 4, HBD 1, PSA 59.29, QED 0.52
Compound (SMILES): Cc1nn(CCCC(=O)NCCc2ccc(Cl)cc2)c(=O)c2c1sc1ccccc12
InChIKey: XRUORBDFLYDBEV-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 439.97, ALogP 4.71, HBA 5, HBD 1, PSA 63.99, QED 0.45
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(NC(=O)N2CC3CCCN3c3ccccc32)cc1
InChIKey: MJNWRHPCAJXJNN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.52, ALogP 4.64, HBA 3, HBD 2, PSA 64.68, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3ccc(NS(C)(=O)=O)cc3o2)cc1
InChIKey: GFQUAAMECZBDNA-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 318.35, ALogP 2.87, HBA 5, HBD 1, PSA 81.43, QED 0.8
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O
InChIKey: VQAYFKKCNSOZKM-GZCUOZMLSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 281.27, ALogP -1.52, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): OC[C@@H]1[C@@H](c2ccccc2)C(c2ccc(F)cc2)=NN1c1ccccc1
InChIKey: PERINXWIFSPQGV-NHCUHLMSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.41, ALogP 4.19, HBA 3, HBD 1, PSA 35.83, QED 0.77
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)CN1CCCc2nc(C)c(C)cc21)NS(=O)(=O)c1ccc(C)cc1
InChIKey: NEQDFNMCCBJOHG-VLCBYWEKSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 556.73, ALogP 4.25, HBA 8, HBD 1, PSA 110.19, QED 0.18
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(I)c12
InChIKey: HVUFAUWNDAFJOR-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 376.21, ALogP 1.97, HBA 8, HBD 0, PSA 69.38, QED 0.5
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1cccc(C(F)(F)F)c1
InChIKey: OKUUEOCCGDFCNP-WOJGMQOQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.43, ALogP 6.23, HBA 4, HBD 1, PSA 70.93, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2ccc(C(=O)OC)cc2)cc1
InChIKey: NFCMUHNNJDNPFT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.47, ALogP 4.38, HBA 7, HBD 1, PSA 114.73, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)C(=O)NCC(c2cccnc2)N2CCc3ccccc3C2)cc1
InChIKey: AXCAFTGKYWQMTC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.51, ALogP 2.94, HBA 5, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccccc3Br)c12
InChIKey: UZTGBDSCBZUXBJ-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 incubated for 48 hrs by Cytox-Glo based protease release HTT f3(pro) method
Measurement: AC50 = 15850 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.31, ALogP 3.8, HBA 8, HBD 0, PSA 69.38, QED 0.48
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(N(C)C)c2c1
InChIKey: WRRMVHAYBRGADJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 268.32, ALogP 2.97, HBA 5, HBD 0, PSA 55.05, QED 0.71
Compound (SMILES): Clc1cccc(-n2ncc3c(NC4CCCCCC4)ncnc32)c1
InChIKey: VGUMJPMMFUXSEX-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 341.85, ALogP 4.6, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2oc3ccc4c(c3c2C)C(=O)CC(C)(C)O4)c1
InChIKey: GFYHEQQEOUHBHZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 377.44, ALogP 5.35, HBA 4, HBD 1, PSA 68.54, QED 0.65
Compound (SMILES): O=C(O)/C=C/C(=O)c1ccc2c(c1)CCc1ccccc1-2
InChIKey: DZRPKYLCYLWFLO-MDZDMXLPSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  34460 nM (pChEMBL 4.4629998207092285)
Descriptors: MW 278.31, ALogP 3.28, HBA 2, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCF)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: UAFBKVQGPQIYQC-FIYUJZNDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 535.59, ALogP 3.86, HBA 5, HBD 0, PSA 71.85, QED 0.43
Compound (SMILES): CC(C)OCCCn1c(=O)c2ccccc2n2c(-c3ccccc3)nnc12
InChIKey: GDUOKGIXRRZKMK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.43, ALogP 3.53, HBA 6, HBD 0, PSA 61.42, QED 0.49
Compound (SMILES): CC(C)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1N
InChIKey: SHXVJSFOJHMEEQ-SGIHWFKDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 153.27, ALogP 2.02, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): COc1cccc(-c2nc(NCc3ccc(OC)cc3OC)c3ccccc3n2)c1
InChIKey: HXNYBHRKWLONAF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.47, ALogP 4.93, HBA 6, HBD 1, PSA 65.5, QED 0.47
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(I)=C/[C@@H](C)C(=O)Nc2ccccc2)cc1
InChIKey: XBOZNGGZQULEMN-AWRTUYFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 598.44, ALogP 6.03, HBA 5, HBD 2, PSA 93.73, QED 0.23
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2ccc(Cl)cn12
InChIKey: QYUKRDYQAFHWFV-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 418.93, ALogP 5.54, HBA 5, HBD 1, PSA 41.8, QED 0.47
Compound (SMILES): CCCN1CCC[C@H](c2cccc(C#N)c2)C1
InChIKey: GQRIAOUUYRIMLH-HNNXBMFYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc21
InChIKey: QLHOQDDCLUVZKA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.41, ALogP 1.19, HBA 8, HBD 1, PSA 85.17, QED 0.69
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)c3ccco3)cc2)cs1
InChIKey: WOSOYKKMIMIFIV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.33, ALogP 3.24, HBA 5, HBD 2, PSA 81.15, QED 0.77
Compound (SMILES): COCC(=O)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIKey: CDBIFXIBDWEFQW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.39, ALogP 3.8, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): CCC(=O)N[C@@H]1CCc2cccc(OC)c2C1
InChIKey: RVIGBTUDFAGRTQ-LLVKDONJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 233.31, ALogP 2.08, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccccc2)Cc2ccco2)n1
InChIKey: BDLRNICUDARSBG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.92, ALogP 3.75, HBA 6, HBD 0, PSA 93.37, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2ccc(CC)cc2)cc1
InChIKey: WFJLFBQLTHWGEQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.56, ALogP 5.63, HBA 5, HBD 1, PSA 75.29, QED 0.38
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)ncn3-c2ccc(C)cc2C)cc1OC
InChIKey: RXMHECOAFUNQBJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.52, ALogP 4.63, HBA 5, HBD 1, PSA 65.38, QED 0.47
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1Cc1cccc(Cl)c1
InChIKey: JLCUCVSXEOVDHV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.76, ALogP 3.37, HBA 6, HBD 1, PSA 82.76, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)c2sc3nc(C)c(C(=O)Nc4ccc(C)cc4C)c(-c4ccccc4Cl)c3c2N)c1
InChIKey: WSRVQURDRIXEGM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 571.1, ALogP 7.64, HBA 6, HBD 3, PSA 106.34, QED 0.19