lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCOCCOCCO)c(Cc2cc(C(C)(C)CC(C)(C)C)cc(Cc3cc(C(C)(C)CC(C)(C)C)ccc3OCOCCOCCO)c2OCOCCOCCO)c1
InChIKey: ZLWMZCWKIALKPX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 997.4, ALogP 11.09, HBA 12, HBD 3, PSA 143.76, QED 0.04
Compound (SMILES): Nc1scc2c(C(=O)NCc3ccccc3)nn(-c3ccccc3)c(=O)c12
InChIKey: PUVSNLLTBJYSQL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Total Fluorescence Counterscreen for Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1463 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.44, ALogP 2.96, HBA 6, HBD 2, PSA 90.01, QED 0.57
Compound (SMILES): CCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Cl)c1OC
InChIKey: NOOPJUUNVCNBNX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.94, ALogP 3.6, HBA 8, HBD 1, PSA 74.09, QED 0.4
Compound (SMILES): CC1CCC2C(=O)N3C(CCC(C)[C@@H]3c3cccc(N4CCOCC4)c3)C(=O)N2C1c1cccc(Br)c1
InChIKey: ILTLWDJVOGTGQM-VVQGNWGYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 566.54, ALogP 5.34, HBA 4, HBD 0, PSA 53.09, QED 0.5
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1cc(Cl)ccc1Cl
InChIKey: SQALEWJAEKVSJM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.23, ALogP 4.9, HBA 3, HBD 2, PSA 71.19, QED 0.64
Compound (SMILES): CCCCCC[C@H]1C(=O)O[C@@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
InChIKey: UIFFUZWRFRDZJC-YJIDEWGGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 548.63, ALogP 3.48, HBA 9, HBD 3, PSA 157.33, QED 0.12
Compound (SMILES): CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCC(C)C)s1
InChIKey: CQTCIVRDJNEXJS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.56, ALogP 3.15, HBA 7, HBD 1, PSA 93.2, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)cc(C(=O)NCc1ccc(F)cc1)n2C
InChIKey: HRLRXEYYVCJFTO-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 296.35, ALogP 3.56, HBA 2, HBD 1, PSA 34.03, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1.Cl.Cl
InChIKey: HZVCEQMJXMUXJF-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 392.5, ALogP 3.41, HBA 5, HBD 1, PSA 45.17, QED 0.67
Compound (SMILES): Cc1cccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccc(F)cc2)c1
InChIKey: DMVGSBQBKIHEAH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 488.58, ALogP 5.5, HBA 4, HBD 1, PSA 62.54, QED 0.33
Compound (SMILES): COc1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1O
InChIKey: SAJJRDVBOOACPT-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 392.48, ALogP 1.92, HBA 6, HBD 1, PSA 79.31, QED 0.81
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(N3CCOCC3)c2c1
InChIKey: JCTMVLMTEATXTB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.38, ALogP 3.14, HBA 5, HBD 0, PSA 47.48, QED 0.74
Compound (SMILES): Cc1cc([C@](C)(N)C(=O)O)ccc1P(=O)(O)O
InChIKey: LLEOLNUKLKCAFG-JTQLQIEISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 259.2, ALogP 0.06, HBA 3, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): Cc1ccc(CNC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sc4ccccc4c32)cc1
InChIKey: HAZSWMMJLYUMNA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 489.98, ALogP 4.65, HBA 6, HBD 1, PSA 73.1, QED 0.39
Compound (SMILES): COc1ccc(N2CCN(C(CNS(=O)(=O)c3c(C)cc(C)cc3C)c3ccco3)CC2)cc1
InChIKey: LVJPFWSEGMGTSB-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 483.63, ALogP 4.06, HBA 6, HBD 1, PSA 75.02, QED 0.52
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2CO/N=C\C[C@@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)cc1
InChIKey: MQNNNZGEMDJYCT-KWIQQJCOSA-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 565.62, ALogP 4.35, HBA 10, HBD 0, PSA 111.11, QED 0.16
Compound (SMILES): Cc1nn(-c2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(C)c1Cl
InChIKey: YECLPJLBXOTETG-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 352.75, ALogP 4.62, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): CC(C)=NO[C@@H](C)CN1CCCCc2nc(C)c(C)cc21
InChIKey: IFFKGACIWGLILD-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.42, ALogP 3.64, HBA 4, HBD 0, PSA 37.72, QED 0.63
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1cc(C(=O)c2ccc(Cl)cc2)c(=O)c2ccc(C)nc21
InChIKey: QRPGFZQAAYODPV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.93, ALogP 4.63, HBA 6, HBD 1, PSA 90.29, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIKey: HSUNFMMAXBGBCP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 533.51, ALogP 4.1, HBA 7, HBD 1, PSA 114.48, QED 0.34
Compound (SMILES): CC12C=C(/C=C/c3ccc(Br)cc3)C(C)(C1)C(c1ccc(Br)cc1)CC2=O
InChIKey: GDQGTPVZVADRGG-FPYGCLRLSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 486.25, ALogP 7.32, HBA 1, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): CCc1ccc(NC(=O)CN2C(=O)CC(c3ccccc3)Sc3ccccc32)cc1
InChIKey: DIBASHCRTCQMRT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.55, ALogP 5.46, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): Cc1ccc(Nc2cc(C(=O)NCCc3ccccc3)c3ccccc3n2)c(C)c1
InChIKey: JWPDJAHIKZZLQN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.51, ALogP 5.57, HBA 3, HBD 2, PSA 54.02, QED 0.45
Compound (SMILES): CC(=O)OC1CC(OC(C)=O)[C@]2(C)C(CC(OC(C)=O)[C@]3(C)C2CC[C@@]2(C)C(c4ccoc4)C[C@H]4O[C@]432)C1(C)C
InChIKey: NZLGSHIHKTYCHX-FLEHIZEASA-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 556.7, ALogP 5.58, HBA 8, HBD 0, PSA 104.57, QED 0.27
Compound (SMILES): Cl.N=c1ccn2c(n1)O[C@H]1[C@@H](O)[C@@H](CO)O[C@H]12
InChIKey: KZOWNALBTMILAP-ZLJGZGNCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 225.2, ALogP -1.63, HBA 7, HBD 3, PSA 100.59, QED 0.53
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccccc3[N+](=O)[O-])c12
InChIKey: XFUJVOPRWUGGLT-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 = 39810 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.41, ALogP 2.94, HBA 10, HBD 0, PSA 112.52, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(CN3CC(=O)N4CCCCC4C3=O)cc2)c1C
InChIKey: UNEYKQAXCHOBGZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.5, ALogP 3.28, HBA 3, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(Br)cc3)cc12
InChIKey: WDBRRALHYKEUMH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 529.37, ALogP 4.72, HBA 7, HBD 0, PSA 106.78, QED 0.34
Compound (SMILES): O=C(Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1)c1ccccc1
InChIKey: SNBIQFKLMUZFBI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.57, ALogP 5.23, HBA 5, HBD 1, PSA 62.3, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1CCc1ccccc1
InChIKey: FQFGPWUWWDFTRF-IBGZPJMESA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.51, ALogP 3.83, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4ccc5c(c4)OCO5)ncn3)c2c1
InChIKey: MHOMKWXIZDGSNU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.43, ALogP 4.02, HBA 6, HBD 2, PSA 81.29, QED 0.52
Compound (SMILES): CC(C)[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: GPRJRVNVRPNYER-XZAWETFMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 826.99, ALogP 0.42, HBA 10, HBD 11, PSA 294.17, QED 0.08
Compound (SMILES): COc1cccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(-c3ccc(C)cc3)[nH]2)c1
InChIKey: BRYBSCUNKIVSLO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.58, ALogP 5.56, HBA 6, HBD 2, PSA 85.47, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)NC3(CCC(C)CC3)C1=O)CC2
InChIKey: KHKISOHORYRTKH-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  11337 nM (pChEMBL 4.946000099182129)
Descriptors: MW 415.49, ALogP 2.09, HBA 5, HBD 1, PSA 88.18, QED 0.76
Compound (SMILES): Oc1ccc(N=Nc2ccccc2)o1
InChIKey: DCKAMYOOABZMCH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 188.19, ALogP 3.4, HBA 4, HBD 1, PSA 58.09, QED 0.73
Compound (SMILES): CC[C@@H]1CN2C(=O)N(C)c3nc(-c4ccccc4)[nH]c3C2=N1.Cl
InChIKey: JAUSHKIWPLHBCN-RFVHGSKJSA-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 295.35, ALogP 2.49, HBA 3, HBD 1, PSA 64.59, QED 0.92
Compound (SMILES): NC(C(=O)O)C(O)c1ccc(O)c(O)c1
InChIKey: QXWYKJLNLSIPIN-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 213.19, ALogP -0.46, HBA 5, HBD 5, PSA 124.01, QED 0.43
Compound (SMILES): CCC(=O)Nc1ccc(CC)cc1-c1nc2ccccc2n(CC(=O)c2ccc(OC)cc2)c1=O
InChIKey: JIGRESYFMUQYBQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.54, ALogP 4.87, HBA 6, HBD 1, PSA 90.29, QED 0.37
Compound (SMILES): Nc1nc(SCC(=O)c2ccc(Br)cc2)c2nc[nH]c2n1
InChIKey: QCIUQGMYQZLWQV-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.23, ALogP 2.67, HBA 6, HBD 2, PSA 97.55, QED 0.42
Compound (SMILES): CC(=O)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: BGTMUUDAXLQBCJ-MRXNPFEDSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.37, ALogP 2.53, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): COc1cc(/C=C/c2nc(C#N)c(NC(C)c3ccccc3)o2)cc(OC)c1OC
InChIKey: IEBHLILFKVHTRB-ZHACJKMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.45, ALogP 4.92, HBA 7, HBD 1, PSA 89.54, QED 0.57
Compound (SMILES): COCC(=O)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1
InChIKey: OQIVKWOYXUUCFD-INIZCTEOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.38, ALogP 1.55, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): CCN(CC)CCCn1c(-c2ccccc2)nc2c(N(CCOC)CCOC)nc(C)nc21
InChIKey: UQEVNHDGPHNMHO-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 454.62, ALogP 3.63, HBA 8, HBD 0, PSA 68.54, QED 0.37
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C)nccc12.Cl
InChIKey: VNPLYCKZIUTKJM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 212.25, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): Cn1c(=O)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O
InChIKey: NQVQAXVAYLRDHN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 512.44, ALogP 2.78, HBA 9, HBD 1, PSA 126.28, QED 0.31
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3ccccc3)n2)cc1OC
InChIKey: OFXIZINTSOFLAD-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 485.57, ALogP 5.22, HBA 9, HBD 0, PSA 88.09, QED 0.26
Compound (SMILES): O=C(c1ccco1)N1CCN(Cc2cc(=O)oc3cc(O)ccc23)CC1
InChIKey: QZVFFWRQVYXHHQ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 354.36, ALogP 2.05, HBA 6, HBD 1, PSA 87.13, QED 0.72
Compound (SMILES): CCCN(CCC)c1nc(-c2ccccn2)nc2ccccc12
InChIKey: CUPVITJALNDBTF-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 306.41, ALogP 4.32, HBA 4, HBD 0, PSA 41.91, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCSc1ccccc1
InChIKey: BYUIXCDIRNBWLK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 297.38, ALogP 3.47, HBA 3, HBD 0, PSA 37.38, QED 0.48
Compound (SMILES): Cc1cc2oc(C(=O)N(Cc3ccc(N(C)C)cc3)Cc3ccco3)c(C)c2cc1Cl
InChIKey: PPUDNSIDHWHEDR-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 436.94, ALogP 6.2, HBA 4, HBD 0, PSA 49.83, QED 0.36
Compound (SMILES): CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C.O=S(=O)(O)c1ccc2ccccc2c1
InChIKey: VZPXFHVJUUSVLH-VNJAQMQMSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.48, ALogP 4.28, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccccc1Cl
InChIKey: OZQLNOWNBMHQNF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.78, ALogP 5.54, HBA 3, HBD 1, PSA 55.13, QED 0.52
Compound (SMILES): Cc1cc(C)c(NC(=O)CCCn2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)c(C)c1
InChIKey: LFHALYAEYWIGTQ-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 442.56, ALogP 5.15, HBA 5, HBD 1, PSA 68.92, QED 0.45
Compound (SMILES): CC1CCC2(CC1)N=C(c1ccccc1)C(=O)N2CC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: AVZWBQWRTKJWDG-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 427.91, ALogP 4.66, HBA 3, HBD 1, PSA 61.77, QED 0.77
Compound (SMILES): CCCCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1
InChIKey: ZRMLYBGWEWXDIU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 406.53, ALogP 5.37, HBA 4, HBD 0, PSA 45.92, QED 0.42
Compound (SMILES): COC(=O)N1CCC2(CCCN(Cc3ccccc3OC)C2)CC1
InChIKey: PAJSQIJTMBSDHL-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 332.44, ALogP 3.14, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): CCCCC(=O)Oc1ccc2oc(-c3ccc(OC)cc3)cc(=O)c2c1
InChIKey: KCQITLRGFOWZNZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 4.56, HBA 5, HBD 0, PSA 65.74, QED 0.48
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(C)c3n2)CC1
InChIKey: SXZYGUZLOGCBGW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.84, ALogP 1.8, HBA 7, HBD 0, PSA 67.15, QED 0.68
Compound (SMILES): CN1C[C@@H](CS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21.Cl
InChIKey: DIARSCKDUPURKJ-UWQWILQWSA-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 = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 361.51, ALogP 2.03, HBA 4, HBD 0, PSA 45.55, QED 0.84
Compound (SMILES): Cc1ccc(C(C)C)c(OCCSc2nc3ccccc3n2CC(O)CO)c1
InChIKey: ITHIRNVMXXGEOM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.54, ALogP 3.99, HBA 6, HBD 2, PSA 67.51, QED 0.42
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCCCc3ccccc3)CC2)c2ccccc2O1
InChIKey: VFYNNAXVFDGLMO-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 435.57, ALogP 4.25, HBA 3, HBD 1, PSA 61.88, QED 0.69
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC(C(C)(C)C)C2
InChIKey: QYRCYVLEWZNUTD-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 480.59, ALogP 5.78, HBA 6, HBD 2, PSA 97.64, QED 0.45
Compound (SMILES): CC(=O)N1CCCC1c1nc2ccccc2n1Cc1ccccc1C
InChIKey: DHHHONGAUOAGCT-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 333.44, ALogP 4.08, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): Cc1cc(OC(C)C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)ccc1Cl
InChIKey: IVWAKVKHUXEHAS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.94, ALogP 5.3, HBA 4, HBD 0, PSA 45.92, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(C)C)c(O)c(S(=O)(=O)c3ccc(Cl)cc3)c2C)cc1
InChIKey: HSDHQAMFIJABMJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.98, ALogP 5.57, HBA 5, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cc3c([nH]c2=O)CC(c2ccccc2)CC3=O)cc1
InChIKey: VRWQHHYPYQGRNN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.43, ALogP 3.74, HBA 4, HBD 2, PSA 96.1, QED 0.65
Compound (SMILES): Cc1cc(C)cc(OCCSc2nc3ccc(NC(=O)c4cccs4)cc3s2)c1
InChIKey: UAZCIHOWKWZEGV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.62, ALogP 6.4, HBA 6, HBD 1, PSA 51.22, QED 0.27
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)CC1
InChIKey: KBUOPNFNTRQMHR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 554.11, ALogP 4.98, HBA 6, HBD 1, PSA 64.85, QED 0.38
Compound (SMILES): COc1ccc(Cn2ccc3nc(C)c(C(=O)NCc4ccc(F)cc4)cc3c2=O)cc1
InChIKey: OCXPEXPTIUZOTR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 431.47, ALogP 3.83, HBA 5, HBD 1, PSA 73.22, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(/C=C2\NC(=O)NC2=O)cc(C(C)(C)C)c1O
InChIKey: AVKZHMHSYRISOT-LCYFTJDESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.4, ALogP 3.17, HBA 3, HBD 3, PSA 78.43, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Oc2c(S(=O)(=O)c3ccccc3)c(C)nn2-c2ccccc2)cc1
InChIKey: ZUYDVSOOZQUDPM-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 432.5, ALogP 4.54, HBA 6, HBD 0, PSA 78.26, QED 0.43
Compound (SMILES): CC[C@H](c1ccccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIKey: QNAPXTXFAOYBQN-GOSISDBHSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.51, ALogP 6.53, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): C[C@@]12C=Cc3occc3C1CC[C@@]13C[C@@H](CCC12)[C@@](O)(CO)C3
InChIKey: JEKMKNDURXDJAD-JUKDXYPLSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.42, ALogP 3.72, HBA 3, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): COc1ccc(-c2csc(N3CCN(c4cc5c(cc4Cl)nc(-c4ccncc4)n5CCOCCO)CC3)n2)cc1
InChIKey: BAFMYCQJNFJTBX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 591.14, ALogP 5.22, HBA 10, HBD 1, PSA 88.77, QED 0.22
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2
InChIKey: FRJLMLYUIZNDCY-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 429.56, ALogP 5.48, HBA 4, HBD 0, PSA 49.58, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc(F)c(S(=O)(=O)N2CCCc3ccccc32)c1
InChIKey: PNTPVMLCAGZNAA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.37, ALogP 4.98, HBA 3, HBD 1, PSA 66.48, QED 0.56
Compound (SMILES): COCCNC(=O)Cn1c(-c2cccs2)cc2cc(Cl)ccc21
InChIKey: ZPOYELDXOGAICR-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 348.86, ALogP 3.79, HBA 4, HBD 1, PSA 43.26, QED 0.69
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: KAQBCCLJBPLSGS-IQGXZWDMSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 606.72, ALogP 4.4, HBA 7, HBD 0, PSA 93.97, QED 0.26
Compound (SMILES): COC(=O)CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(C)=O
InChIKey: SKDXVOLAESEZQL-MAUKXSAKSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.38, ALogP 1.06, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): CCC(C)C1O[C@]2(C=CC1C)CC1CC(C/C=C(\C)[C@H](OC3CC(OC)C(O[C@H]4CC(OC)[C@@H](O)C(C)O4)C(C)O3)[C@@H](C)/C=C/C=C3\COC4C(O)C(C)=C[C@H](C(=O)O1)[C@@]34O)O2
InChIKey: RRZXIRBKKLTSOM-OONFELHKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 873.09, ALogP 5.38, HBA 14, HBD 3, PSA 170.06, QED 0.21
Compound (SMILES): CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Cl)c1O
InChIKey: YHCAAJLICRLOSX-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 425.87, ALogP 4.19, HBA 6, HBD 2, PSA 84.86, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2F)c([N+](=O)[O-])c1
InChIKey: UFSBFVZQJZMIOU-SVNGYHJRSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.24, ALogP -0.34, HBA 9, HBD 3, PSA 165.43, QED 0.48
Compound (SMILES): CCOc1ccc(N2CC(c3nc4ccccc4n3Cc3cccc(C)c3)CC2=O)cc1
InChIKey: FRHCONGRODCGJI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.53, ALogP 5.31, HBA 4, HBD 0, PSA 47.36, QED 0.42
Compound (SMILES): CN1CCN(c2ccncc2S(=O)(=O)N2CCN(C)CC2)CC1
InChIKey: IQVDNALPFKJGIF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 339.47, ALogP -0.23, HBA 6, HBD 0, PSA 59.99, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C\[C@H](C)[C@@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)C/C=C\[C@@H]2C)cc1
InChIKey: LNXPTLKVQXCROH-DXSXKUASSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 618.77, ALogP 3.56, HBA 8, HBD 2, PSA 144.94, QED 0.37
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c1
InChIKey: CGDOQVOTURWVET-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.42, ALogP 3.38, HBA 5, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): CCNc1ncc2nc(CCc3ccccc3)c(=O)n(CCOC)c2n1
InChIKey: HERUFJJLAVAWCZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 353.43, ALogP 2.05, HBA 7, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3CC[C@H]12
InChIKey: MPCQIKPKBIYEQZ-NGJIAKMUSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.51, ALogP 1.7, HBA 8, HBD 2, PSA 117.89, QED 0.51