lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3cccc([N+](=O)[O-])c3)co2)n1
InChIKey: KKIUONNVAUJUSQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.41, ALogP 3.47, HBA 9, HBD 0, PSA 125.43, QED 0.2
Compound (SMILES): Cc1cc(C2(c3ccc(O)c(C)c3)C(=O)Nc3ccccc32)ccc1O
InChIKey: ZEKCYPANSOJWDH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.4, ALogP 4, HBA 3, HBD 3, PSA 69.56, QED 0.66
Compound (SMILES): CSc1nc(SCC(N)=O)c2c3c(sc2n1)CN(C)CC3
InChIKey: LEHILYXPEHRELT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.5, ALogP 1.98, HBA 7, HBD 1, PSA 72.11, QED 0.52
Compound (SMILES): CCCCc1nc2sc3c(SCCN(C)C)ncnc3c2c2c1CCC2
InChIKey: QSWCNAHQOVQMEL-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19710 nM (pChEMBL 4.710000038146973)
Descriptors: MW 386.59, ALogP 4.72, HBA 6, HBD 0, PSA 41.91, QED 0.43
Compound (SMILES): Cc1ccc(OCCn2c(NC(=O)c3ccco3)nc3ccccc32)cc1
InChIKey: QPJHWTOCZTWCQT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.4, ALogP 4.27, HBA 5, HBD 1, PSA 69.29, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.OC(CNC1CCCc2ccccc21)COc1c(Cl)cccc1Cl
InChIKey: CMJYHUNEBGWOAW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.29, ALogP 4.4, HBA 3, HBD 2, PSA 41.49, QED 0.8
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc1
InChIKey: KFXBEFOIUWYBHB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 447.61, ALogP 4.22, HBA 6, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2C)c1
InChIKey: JXLKAGCOCUNCFZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.46, ALogP 3.82, HBA 6, HBD 2, PSA 80.04, QED 0.42
Compound (SMILES): Oc1c(C(c2ccc(F)cc2)N2CCc3ccccc3C2)sc2ncnn12
InChIKey: BFRCUVAYFFBWKT-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 380.45, ALogP 3.78, HBA 6, HBD 1, PSA 53.66, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(C)cc3)SC2=S)cc1
InChIKey: FBYDDSQSTCBIST-HKWRFOASSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 96400 nM (pChEMBL 4.019999980926514)
Descriptors: MW 468.6, ALogP 4.79, HBA 6, HBD 1, PSA 75.71, QED 0.34
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: GGMMNBODULCFQO-NVMNQCDNSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 486.53, ALogP 3.44, HBA 8, HBD 3, PSA 125.4, QED 0.4
Compound (SMILES): OC[C@@H]1[C@@H](c2ccccc2)C(c2ccccc2)=NN1c1ccccc1
InChIKey: KAJHVXYADYOEOO-NHCUHLMSSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.42, ALogP 4.06, HBA 3, HBD 1, PSA 35.83, QED 0.78
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C=CN2[C@@H]3C(=O)c2ccco2)cc1
InChIKey: NKBSAVIPKRSEKM-KORDQABASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.46, ALogP 3.99, HBA 5, HBD 0, PSA 70.83, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cccc(NC(S)=NCCc2ccccc2)c1
InChIKey: BKTLPRDPOOMNNI-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 301.37, ALogP 3.54, HBA 3, HBD 2, PSA 67.53, QED 0.29
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)nc(O)n4Cc3ccc(F)cc3)cc2)CC1
InChIKey: IYMDSLHIXBZRAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 473.55, ALogP 4.32, HBA 6, HBD 2, PSA 73.63, QED 0.44
Compound (SMILES): O=C(Cn1cnc2c(oc3ccccc32)c1=O)Nc1ccc(F)cc1F
InChIKey: UPRKSQMLVZQDAO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.3, ALogP 3.06, HBA 5, HBD 1, PSA 77.13, QED 0.61
Compound (SMILES): Cc1ccc(-c2noc(C3CCCN(C(=O)C4CCCCC4)C3)n2)o1
InChIKey: KTVWIEQRGXHTMO-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 343.43, ALogP 3.92, HBA 5, HBD 0, PSA 72.37, QED 0.84
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nc(-c3cccc(C)c3)ns2)CC1
InChIKey: FXOCBFZYIVWADU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.53, ALogP 2.91, HBA 7, HBD 0, PSA 75.63, QED 0.71
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)NCCCN3CCCCC3)n2)cc1
InChIKey: WOWVHSWYZSEZGO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.48, ALogP 2.21, HBA 5, HBD 1, PSA 67.23, QED 0.76
Compound (SMILES): Cc1cccc(-c2noc(CN(C)S(=O)(=O)c3cc(Cl)ccc3Cl)n2)c1
InChIKey: DGYDBRLIGIMELQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.3, ALogP 4.17, HBA 5, HBD 0, PSA 76.3, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)cc1
InChIKey: ZSESKUWEPKWHPH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.39, ALogP 1.34, HBA 7, HBD 0, PSA 123.2, QED 0.55
Compound (SMILES): Cl.O=C(CN1CCOCC1)N1CCc2ccccc2C(c2ccccc2)C1
InChIKey: MACGBNSUTZPKBX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.46, ALogP 2.54, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)c(COc3ccccc3F)c2)cc1
InChIKey: WKUCUGWFVSZSQX-NTUHNPAUSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.43, ALogP 5.32, HBA 4, HBD 0, PSA 44.76, QED 0.38
Compound (SMILES): COc1ccc2cc(-c3cc(C(=O)O)c4ccccc4n3)ccc2c1
InChIKey: GOGMULHCVISZHY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.36, ALogP 4.76, HBA 3, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1
InChIKey: HXCILVUBKWANLN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.58, ALogP 5.95, HBA 1, HBD 0, PSA 6.25, QED 0.53
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)NCC3CCCO3)ccc2c1=O
InChIKey: XXEXLLBZBLRCIX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.37, ALogP 0.24, HBA 6, HBD 2, PSA 102.42, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1[N+](=O)[O-]
InChIKey: QFEJINITMRNDKM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.92, ALogP 4.94, HBA 5, HBD 3, PSA 113.37, QED 0.28
Compound (SMILES): CCOCCN1CCN(c2c(C)c(C)nc3cc(-c4cc(OC)cc(OC)c4)nn23)CC1
InChIKey: TXUHNNGNOBWNHG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.56, ALogP 3.19, HBA 8, HBD 0, PSA 64.36, QED 0.5
Compound (SMILES): CCCCOC(=O)n1c(SCC(=O)N(C)C)nc2ccccc21
InChIKey: HHIFQSGPXFGFDA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.43, ALogP 3, HBA 6, HBD 0, PSA 64.43, QED 0.6
Compound (SMILES): Br.CC(C)(C)C(=O)Cn1c(=N)n(Cc2ccccc2)c2ccccc21
InChIKey: OTDJIOVPHYBFQU-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 321.42, ALogP 3.59, HBA 4, HBD 1, PSA 50.78, QED 0.78
Compound (SMILES): Cc1ccc(Sc2nc(C)cc(C)c2S(C)(=O)=O)cc1
InChIKey: RYEOOWOHEQXBFJ-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 307.44, ALogP 3.56, HBA 4, HBD 0, PSA 47.03, QED 0.87
Compound (SMILES): CCC(COC)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: ZUOWQBNCRQTFJD-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 367.49, ALogP 5.03, HBA 5, HBD 1, PSA 48.31, QED 0.58
Compound (SMILES): O=c1[nH]c2ccc(S(=O)(=O)Nc3cc(Cl)ccc3O)cc2o1
InChIKey: QADDPHGTOZFRGZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.74, ALogP 2.28, HBA 5, HBD 3, PSA 112.4, QED 0.63
Compound (SMILES): Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(Br)cc3)c(NCc3ccccc3)cc21
InChIKey: UNTVXCJVTLTOGO-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. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 501.41, ALogP 4.05, HBA 6, HBD 2, PSA 85.13, QED 0.42
Compound (SMILES): CN(C)Cc1ccccc1-c1nc(N(C)Cc2ccco2)c2ccccc2n1
InChIKey: OVJDNWJWIBKTRG-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 372.47, ALogP 4.59, HBA 5, HBD 0, PSA 45.4, QED 0.5
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(N(C)C)cc3)nc3[nH]cnn23)cc1
InChIKey: DSUUBGRTMXFTSQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.41, ALogP 3.84, HBA 5, HBD 2, PSA 61.25, QED 0.6
Compound (SMILES): Cc1cccc(OCc2nc(C#N)c(NCc3ccccc3Cl)o2)c1
InChIKey: QOOWRFZDDKXKDZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.81, ALogP 4.7, HBA 5, HBD 1, PSA 71.08, QED 0.7
Compound (SMILES): CCc1cc2c(nc1CC)CCN(CC/C(C)=N/OC[C@H]1O[C@H](c3ccccc3)C=C[C@@H]1Oc1ccc(OC)cc1)C2
InChIKey: FAYBCRHOKZVQOA-ZZTVCBIESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 569.75, ALogP 6.5, HBA 7, HBD 0, PSA 65.41, QED 0.14
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(Nc4ccccc4)c3c2)cc1
InChIKey: YBCRBWOQXIWCEQ-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 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.44, ALogP 4.74, HBA 4, HBD 1, PSA 58.12, QED 0.57
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)CN(c1cccc(-c3ccccc3)c1)C2
InChIKey: WUKDIOLZVMZGRP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.51, ALogP 4.43, HBA 3, HBD 0, PSA 28.48, QED 0.67
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\O[C@@H](C)c2cc(-c3c(C)cc(C)cc3C)no2)cc1
InChIKey: FDMHRTFMPVLWHP-AUCQMXIJSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 638.76, ALogP 8.2, HBA 9, HBD 0, PSA 101.61, QED 0.06
Compound (SMILES): Cc1ccc2nc(/C(C#N)=C/c3ccc(-c4ccc(C(=O)OC(C)C)cc4)o3)[nH]c2c1
InChIKey: ZQRKJULTZKEXAO-CPNJWEJPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.46, ALogP 5.76, HBA 5, HBD 1, PSA 91.91, QED 0.33
Compound (SMILES): N#Cc1ccc(CN2CCC3(CC2)CCN(S(=O)(=O)c2ccccc2)CC3)cc1
InChIKey: NXDWOEPOFHDCEK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.56, ALogP 3.63, HBA 4, HBD 0, PSA 64.41, QED 0.77
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(N(C)Cc3ccco3)c2c1
InChIKey: MFHWEROTSMDMOG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.4, ALogP 4.53, HBA 5, HBD 0, PSA 51.39, QED 0.53
Compound (SMILES): CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N/[C@H]2CC[C@H](O)O[C@@H]2C)C=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: RYCBEGMWBUYSAD-SDPKPUQKSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 822.9, ALogP 3.14, HBA 15, HBD 5, PSA 236.81, QED 0.28
Compound (SMILES): C=CCn1c2ccccc2c(=O)c2cc(C#Cc3cc(OC)cc(OC)c3)ccc21
InChIKey: SLYOYOUYHWDZDC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 395.46, ALogP 4.76, HBA 4, HBD 0, PSA 40.46, QED 0.28
Compound (SMILES): CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2OC)c2ccccc2S1(=O)=O
InChIKey: PGXWMQHVYAXYAA-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 463.51, ALogP 4.13, HBA 6, HBD 0, PSA 89.98, QED 0.4
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC3(CCN(C(=O)Oc4ccccc4)CC3)C2)c1
InChIKey: CQGZMCWNTXBWGS-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.44, ALogP 3.69, HBA 4, HBD 1, PSA 85.67, QED 0.85
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSc2ccccc2)[C@@H]1C
InChIKey: DHCNAWNKZMNTIS-GFCCVEGCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.46, ALogP 3.28, HBA 6, HBD 1, PSA 64.63, QED 0.48
Compound (SMILES): Cc1cnc(CNc2cc(-c3ccccc3C(F)(F)F)ncn2)cn1
InChIKey: CFXCNRRSZHHKDK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.33, ALogP 3.87, HBA 5, HBD 1, PSA 63.59, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1)N1CC[C@@]2(CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIKey: SADUCOFDAHLJLI-JOCHJYFZSA-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 499.46, ALogP 5.88, HBA 2, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): CC1CCN(c2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4F)c3)nn2)CC1
InChIKey: JHHQYZKETFQDGT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.51, ALogP 4.46, HBA 5, HBD 1, PSA 75.19, QED 0.63
Compound (SMILES): c1cncc(CNc2ncncc2-c2ccoc2)c1
InChIKey: UYNFBWJVKAADQH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 252.28, ALogP 2.74, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(OC)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: YQWQYRPVWGABLX-BZZCMJIQSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 621.73, ALogP 4.82, HBA 7, HBD 0, PSA 90.31, QED 0.25
Compound (SMILES): CCOC(=O)CC(NS(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCC3)c1ccccc1Cl
InChIKey: AIWQIVNTATWLLR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.98, ALogP 4.67, HBA 4, HBD 2, PSA 88.26, QED 0.5
Compound (SMILES): Cc1nc(NC2CCCCC2)c2nc(-c3ccccc3)n(CCN(C)C)c2n1
InChIKey: WMPIAXAWMFVOCI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 378.52, ALogP 4.11, HBA 6, HBD 1, PSA 58.87, QED 0.7
Compound (SMILES): CNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: JQHXFMWAYFJYJC-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.3, ALogP 3.07, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2ccc(OCC)cc2)cc1
InChIKey: XJPSEKVZHWXAJM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 473.55, ALogP 5.46, HBA 6, HBD 1, PSA 84.52, QED 0.36
Compound (SMILES): N#Cc1ccccc1-c1ccc2ncnc(NCc3cccs3)c2c1
InChIKey: CXXALGGUWPOSEU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.43, ALogP 4.84, HBA 5, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCN[C@H]3CCC1
InChIKey: IWVRVEIKCBFZNF-ZDUSSCGKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.32, ALogP 2.93, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): c1cncc(-c2ccc3ncnc(N4CCNCC4)c3c2)c1
InChIKey: YUUMQEVSHUDGRB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.36, ALogP 2.1, HBA 5, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): Fc1ccc(Cc2cn3cc(-c4ccc(F)cc4)nc3s2)cc1
InChIKey: ZXZODLBTJRFEBY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.37, ALogP 4.93, HBA 3, HBD 0, PSA 17.3, QED 0.52
Compound (SMILES): FC(F)(F)c1ccccc1-c1cncnc1NCCc1cnc[nH]1
InChIKey: NTSULYAGONAQME-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 333.32, ALogP 3.54, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCC(C)CC4)nn3)c2)cc1
InChIKey: OYTKQLQRLMOUMX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 465.58, ALogP 4.14, HBA 6, HBD 2, PSA 104.29, QED 0.57
Compound (SMILES): Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1
InChIKey: RPPISVICYKMNLE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.88, ALogP 4.98, HBA 4, HBD 1, PSA 72.2, QED 0.67
Compound (SMILES): CN(C)c1ncc2nc(-c3cccc(C#N)c3)c(=O)n(CCC#N)c2n1
InChIKey: UAQPPFXVNWLOPA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.37, ALogP 1.7, HBA 8, HBD 0, PSA 111.49, QED 0.71
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(N(C)Cc3ccco3)c3ccccc3n2)cc1
InChIKey: QBUHGPFYONQHDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.46, ALogP 4.23, HBA 5, HBD 0, PSA 62.47, QED 0.51
Compound (SMILES): Cc1nc2cnc(OCc3ccccc3)nc2n(CCC#N)c1=O
InChIKey: PKTGUGDBDRITEF-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.34, ALogP 1.99, HBA 7, HBD 0, PSA 93.69, QED 0.71
Compound (SMILES): CCN1CCN(c2oc(-c3ccc(COc4ccccc4C)o3)nc2C#N)CC1
InChIKey: BDKJNOPSOSKJIR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.46, ALogP 3.84, HBA 7, HBD 0, PSA 78.67, QED 0.63
Compound (SMILES): C[C@@H](C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)c1ccc(Br)cc1
InChIKey: GHDWIFTUSXQYGK-YGOACVGDSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.27, ALogP 3.72, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ncc2nc(-c3cccs3)c(=O)n(CCC#N)c2n1
InChIKey: CHYSVLFCRHFKET-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.34, ALogP 1.84, HBA 8, HBD 0, PSA 93.69, QED 0.73
Compound (SMILES): CCOc1ccc(-c2nonc2NC(=O)c2oc3ccc(Br)cc3c2C)cc1
InChIKey: KJKOCZVJGFRQTJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 442.27, ALogP 5.2, HBA 6, HBD 1, PSA 90.39, QED 0.46
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(CCc4ccccc4)c3n2)CC1
InChIKey: WXEZYUPAOWZIDG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.55, ALogP 2.91, HBA 8, HBD 0, PSA 67.15, QED 0.48
Compound (SMILES): COc1ncc2nc(CCc3ccccc3)c(=O)n(-c3ccccc3)c2n1
InChIKey: JPQUFQDWHRTZHT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.4, ALogP 2.97, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): COCCNc1ncnc2ccc(-c3ccccc3C(F)(F)F)cc12
InChIKey: LHNAWLSHHUPHQG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.34, ALogP 4.37, HBA 4, HBD 1, PSA 47.04, QED 0.7
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3ccc(Cl)cc3)nc3cncnc32)cc1
InChIKey: UVBFLTRPPDZPDY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.79, ALogP 3.5, HBA 6, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1
InChIKey: IFMQODYDAUKKEN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.49, ALogP 3.54, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CCNc1ncc2nc(CCc3ccccc3)c(=O)n(CCC#N)c2n1
InChIKey: MZTHCPHJPIHVBW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.41, ALogP 2.32, HBA 7, HBD 1, PSA 96.49, QED 0.7
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc3oc4c(c3c2)CCCC4)ccc1Cl
InChIKey: MAXYQFBUJLCUKL-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 375.88, ALogP 5.07, HBA 3, HBD 1, PSA 59.31, QED 0.69
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc(NC(=O)c2nsc3ccccc23)cc1
InChIKey: VUAUVAIAWGFVHK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.49, ALogP 4.79, HBA 4, HBD 2, PSA 71.09, QED 0.51
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3[nH]nc(C)c3c(=N)n2-c2ccc(C)cc2)cc1
InChIKey: QXLXJUCQWUKNEC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 432.55, ALogP 4.14, HBA 6, HBD 3, PSA 99.45, QED 0.31
Compound (SMILES): CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(-c3ccc(OC)cc3)c2n1
InChIKey: AFHWZVROVCEBMQ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 391.41, ALogP 3.42, HBA 7, HBD 1, PSA 81.93, QED 0.56
Compound (SMILES): CCCCC(CC)CNC(=O)c1ccc(Cn2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: FUASAORCZKVDQF-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 467.57, ALogP 3.7, HBA 6, HBD 2, PSA 102.42, QED 0.45
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(Cc3cccs3)c2n1
InChIKey: YNTMJKZTGPMHGY-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.44, ALogP 3.17, HBA 7, HBD 0, PSA 63.91, QED 0.54
Compound (SMILES): CCOc1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2cccc(F)c2)cc1
InChIKey: UAJABHSREIUHFZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.48, ALogP 5.43, HBA 4, HBD 1, PSA 58.22, QED 0.47
Compound (SMILES): c1cncc(-c2cncnc2NCc2cccs2)c1
InChIKey: XJVSEMMVEHKTFV-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 268.35, ALogP 3.21, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): COc1cccc(-c2cc(=O)c3cc(O)ccc3o2)c1
InChIKey: JTOPPXPJVKFGSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CN1CC[C@@]2(C)c3cc(O)ccc3N(C)C12.O=C(O)/C=C\C(=O)O
InChIKey: PBZRRADJWNBPNY-NWMKAKDRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.3, ALogP 1.76, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): COc1ccc(C2CC(=O)N3CN(C4CCCCC4)CSC3=C2C#N)cc1
InChIKey: LKJFPLOIFSLIFL-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 383.52, ALogP 4.04, HBA 5, HBD 0, PSA 56.57, QED 0.79
Compound (SMILES): Cc1nc(N2CCOCC2)c2nc(-c3ccccc3)n(CCN3CCOCC3)c2n1
InChIKey: ZBGWPYXDYZQNES-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 408.51, ALogP 1.97, HBA 8, HBD 0, PSA 68.54, QED 0.64
Compound (SMILES): CCCN(CCC)CC(O)Cn1cc(/C=C/C(=O)c2ccc(C)cc2)c2ccccc21
InChIKey: RJUZGKGVRANSDL-CCEZHUSRSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.58, ALogP 5.33, HBA 4, HBD 1, PSA 45.47, QED 0.34
Compound (SMILES): COc1ccccc1CCn1c(=O)c(-c2cccc(F)c2)nc2cncnc21
InChIKey: UPFWFCUEEXAGJU-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.39, ALogP 3.24, HBA 6, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): COc1ccc2ncc3c(-c4ccc(C)c(C)c4)nn(CC(=O)Nc4ccccc4)c3c2c1
InChIKey: YFQSILGEVCPFFD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.52, ALogP 5.52, HBA 5, HBD 1, PSA 69.04, QED 0.39