lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2nc(-c3ccc(OCc4ccccc4Cl)cc3)cc(C(F)(F)F)n2n1
InChIKey: YYLYRLBQTRMGQZ-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 417.82, ALogP 5.96, HBA 4, HBD 0, PSA 39.42, QED 0.41
Compound (SMILES): CCc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc(C)cc3)c2N)cc1
InChIKey: OPTLPRUYOBFBIP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 392.46, ALogP 2.3, HBA 6, HBD 3, PSA 114.93, QED 0.57
Compound (SMILES): CN1CCc2c(sc(NC(=O)Cc3ccccc3)c2C#N)C1.Cl
InChIKey: WHOPPDCRGIMQOO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.41, ALogP 2.79, HBA 4, HBD 1, PSA 56.13, QED 0.95
Compound (SMILES): O=C(CSc1nccn1C1CCCC1)Nc1cccc(F)c1
InChIKey: ZEPMFRGMFWCMJZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 319.4, ALogP 3.87, HBA 4, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): CCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)OC)CCC3)cc1
InChIKey: RNFMHSFMNYVPQS-FMIVXFBMSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 371.46, ALogP 4.07, HBA 5, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): CC1CCCC(C)N1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: LJEYMQNAZGXVJX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7310 nM (pChEMBL 5.136000156402588)
Descriptors: MW 405.45, ALogP 2.38, HBA 7, HBD 0, PSA 102.22, QED 0.42
Compound (SMILES): Ic1ccccc1CN[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: WSLTYZVXORBNLB-SXOMAYOGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 508.45, ALogP 5.68, HBA 2, HBD 1, PSA 15.27, QED 0.43
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3c4cccc5[nH]cc(c45)C[C@@H]3N(C)C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
InChIKey: DEQITUUQPICUMR-MCESOPIDSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 611.74, ALogP 2.72, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2CCn3cccc3C2c2ccc(F)c(F)c2)cc1
InChIKey: GHVPRAMEYWHTQJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.45, ALogP 3.76, HBA 4, HBD 0, PSA 59.38, QED 0.61
Compound (SMILES): COc1ccccc1NC(=O)CN1C(=O)CC(c2ccc(C)c(C)c2)=Nc2ccccc21
InChIKey: ZNHKHPQHPINTLR-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.5, ALogP 4.81, HBA 4, HBD 1, PSA 71, QED 0.64
Compound (SMILES): CCCn1c(C)nc2c(NC3CCN(Cc4ccccc4)C3)nc(C)nc21
InChIKey: GIPNSVSVVZFASK-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 364.5, ALogP 3.54, HBA 6, HBD 1, PSA 58.87, QED 0.72
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc(-n2c(C)cc3c2CCCC3)cc1
InChIKey: HVQIOUZHFPJRMM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.49, ALogP 4.9, HBA 2, HBD 1, PSA 34.03, QED 0.71
Compound (SMILES): CCOc1ccc(C2=C(C(C)=O)Sc3nnc(C)n3N2C(C)=O)cc1
InChIKey: NSTFWSRQFHWBEF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-response Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) [Related pubchem assays: 927 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.42, ALogP 2.53, HBA 7, HBD 0, PSA 77.32, QED 0.84
Compound (SMILES): CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCc4ccccc4)c(=O)c3c2)cc1
InChIKey: RYBSVIWRRWIZPC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 489.6, ALogP 4.42, HBA 4, HBD 3, PSA 108.13, QED 0.34
Compound (SMILES): C=CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1C
InChIKey: YSGTUODINYYFMP-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 358.42, ALogP 2.32, HBA 5, HBD 0, PSA 76.45, QED 0.61
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2cccc(Br)c2)CC1.Cl
InChIKey: KIXAZGZXBDFELC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 459.38, ALogP 4.37, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: WXTOAZQBWHSIQN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 241.25, ALogP 2.64, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): C[C@]12C[C@H](O)C3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChIKey: OMFXVFTZEKFJBZ-KRGAXNBZSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.47, ALogP 2.67, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3ccc(C)cc3n2)cc1
InChIKey: DLXOTGCBJHRJEK-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8110 nM (pChEMBL 5.091000080108643)
Descriptors: MW 491.6, ALogP 3.94, HBA 9, HBD 0, PSA 89.16, QED 0.38
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)cc1
InChIKey: OHQVLAQELJUSCJ-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 420.56, ALogP 3.67, HBA 5, HBD 2, PSA 92.34, QED 0.67
Compound (SMILES): Fc1ccc(Nc2nc(-c3ccoc3)nc3ccccc23)cc1
InChIKey: DNALVIRHKSVJHJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.31, ALogP 4.77, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): COc1cccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3c(C(=O)Nc4ccccc4)cnn32)c1OC
InChIKey: XCNZHRGMWZSIBC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 544.01, ALogP 5.73, HBA 7, HBD 3, PSA 106.51, QED 0.27
Compound (SMILES): CCOc1ccc(C(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccccc2)cc1
InChIKey: JIQOOEAIJURAQQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 400.48, ALogP 4.22, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1[nH]c2ccccc2c1Sc1ccc(Cl)cc1
InChIKey: BVSUHJNFENPVAJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 456.06, ALogP 6.36, HBA 3, HBD 2, PSA 48.13, QED 0.39
Compound (SMILES): CCOc1ccc(NC(=O)C(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: IHFNLVYNJMKPLW-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 463.48, ALogP 4.53, HBA 5, HBD 2, PSA 80.32, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(c4ccccn4)CC3)cnn2-c2ccccc2Cl)CC1
InChIKey: TWFCWQUEJQUFAB-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 551.09, ALogP 5, HBA 7, HBD 0, PSA 83.8, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2noc3ccccc23)cc1
InChIKey: VNHGFVBTJPVUHY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.27, ALogP 3.09, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): CC(Cc1ccccc1)/[N+]([O-])=C\c1ccc(C(F)(F)F)cc1
InChIKey: XEQJPCPQXDZKHB-CIAFOILYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.32, ALogP 4.27, HBA 1, HBD 0, PSA 26.07, QED 0.36
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(N4CCCCC4C)c([N+](=O)[O-])c3)n2)cc1OC
InChIKey: ULZKHFMBYMPRTQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.46, ALogP 4.71, HBA 8, HBD 0, PSA 103.76, QED 0.41
Compound (SMILES): CCC(=O)N1CCc2cc(CNC(=O)Cc3ccc(OC)c(OC)c3)ccc21
InChIKey: PEXKPOQEPXSZQC-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 382.46, ALogP 2.86, HBA 4, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): Cc1cc(C)c(NC(=O)CN2C(=O)c3cccnc3Sc3ccccc32)c(C)c1
InChIKey: XNDBBJBLCFTZPZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.51, ALogP 4.76, HBA 4, HBD 1, PSA 62.3, QED 0.69
Compound (SMILES): Cc1cn2c(=O)c(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)c(C)nc2s1
InChIKey: ZIUXZVWMIZXHPF-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 419.41, ALogP 3.07, HBA 7, HBD 1, PSA 89.77, QED 0.7
Compound (SMILES): CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c(=O)[nH]c1=O
InChIKey: OJPKSOCHKLYKJT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 481.53, ALogP 2.12, HBA 10, HBD 2, PSA 170.63, QED 0.28
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1c(=O)n(CCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccccc21
InChIKey: SDKUOKDSMNJMQV-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 544.56, ALogP 2.64, HBA 9, HBD 2, PSA 129.89, QED 0.31
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCc3ccccc3OC)c(C)c2c1
InChIKey: ICOKKLGFZCFJPM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 430.53, ALogP 3.71, HBA 5, HBD 1, PSA 88.85, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4ccccc4C)nn23)cc1
InChIKey: RSHVNLDZUFOKRU-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.59, ALogP 3.55, HBA 7, HBD 1, PSA 89.25, QED 0.41
Compound (SMILES): COc1ccc(N(C)C(=O)c2cn(C3CCCCC3)c(=O)c3c2c2ccccc2n3C)cc1
InChIKey: GVWKADZDFDIOBZ-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 443.55, ALogP 5.28, HBA 5, HBD 0, PSA 56.47, QED 0.43
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(N3CCN(CCn4ccnc4)CC3)nc(C)nc21
InChIKey: AFJLUOMRJGCNEK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.55, ALogP 3.37, HBA 8, HBD 0, PSA 67.9, QED 0.43
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2(=O)=O
InChIKey: MHTWMOLPIUHXTM-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 531.03, ALogP 5.31, HBA 4, HBD 1, PSA 83.55, QED 0.37
Compound (SMILES): COc1ccc2c(c1)OC(=O)CC2c1ccccc1C
InChIKey: VFXBFRSZYQXZJE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 268.31, ALogP 3.44, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): NP(=O)(OCCCc1ccccc1)Oc1ccccc1Cl
InChIKey: SKIJUUGTKPWOQX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.73, ALogP 4.44, HBA 3, HBD 1, PSA 61.55, QED 0.6
Compound (SMILES): CCCCCS(=O)(=O)c1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(C)cc1
InChIKey: QKVHWVMYGDISMJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.58, ALogP 4.51, HBA 7, HBD 0, PSA 94.31, QED 0.48
Compound (SMILES): O=C(COc1ccccc1F)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1
InChIKey: IRQFKAYTKVGLSK-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 445.54, ALogP 4.17, HBA 6, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): CCOc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(C)cc23)ccc1F
InChIKey: LCQWHJBMDWSTGQ-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 390.48, ALogP 3.84, HBA 3, HBD 2, PSA 71.19, QED 0.64
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)OCc1cc(=O)n2ccsc2n1
InChIKey: DMNMDWSPSLIAGE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.35, ALogP 1.37, HBA 7, HBD 1, PSA 89.77, QED 0.69
Compound (SMILES): Nc1ccc(C#Cc2ccc3c(=O)c4ccccc4oc3c2)cc1
InChIKey: HJSDRHWGLCYPPQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 311.34, ALogP 3.93, HBA 3, HBD 1, PSA 56.23, QED 0.3
Compound (SMILES): COc1cc2nc(NCCc3cccc(C)c3)n3nc(-c4ccccc4)nc3c2cc1OC
InChIKey: HZYJNILQRWKLAG-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 439.52, ALogP 4.92, HBA 7, HBD 1, PSA 73.57, QED 0.39
Compound (SMILES): COc1ccccc1-c1cncnc1NCCN1CCOCC1
InChIKey: OPVYXLGDTLRIDN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.39, ALogP 1.9, HBA 6, HBD 1, PSA 59.51, QED 0.88
Compound (SMILES): Cc1ccc(C)c2sc(N3CCN(C(=O)c4ccco4)CC3)nc12
InChIKey: CCGHOURVBGXJHR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 341.44, ALogP 3.47, HBA 5, HBD 0, PSA 49.58, QED 0.72
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3(=O)=O)cc1OC
InChIKey: WRLBZPWGRATTJG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 574.63, ALogP 4.81, HBA 6, HBD 1, PSA 102.01, QED 0.32
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)c1
InChIKey: XATBHZORXGHAMN-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 406.96, ALogP 4.6, HBA 4, HBD 1, PSA 59.06, QED 0.65
Compound (SMILES): COc1ccccc1CNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: UJMTZFCFDRWCDP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.5, ALogP 1.7, HBA 7, HBD 1, PSA 110.85, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc2c(/N=N\c3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1
InChIKey: GDHWAXDSTKHEAZ-DQRAZIAOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.41, ALogP 4.97, HBA 8, HBD 3, PSA 162.69, QED 0.17
Compound (SMILES): O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2nc2ccccn12
InChIKey: JVJPGKWTTUJPCN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.2, ALogP 1.66, HBA 7, HBD 0, PSA 120.65, QED 0.4
Compound (SMILES): CCC(=O)N1CCc2cc(CNC(=O)Nc3ccccc3Cl)ccc21
InChIKey: KQENERHFMPXCGJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 357.84, ALogP 3.96, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): O=C(c1ccco1)N1CCC2(CCCN(c3ccncc3)C2)CC1
InChIKey: PKIVPDWDRDNLMX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 325.41, ALogP 3.2, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): COc1ccc(C)cc1-n1nnc(S(=O)(=O)c2ccc(C)cc2)c1C
InChIKey: DRSPGBGJJYLSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 357.44, ALogP 3.03, HBA 6, HBD 0, PSA 74.08, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3ccc(OC)cc3)c3ccccc23)sc2c1CCCC2
InChIKey: RLWRFDGVYMZIAK-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 591.76, ALogP 5.93, HBA 8, HBD 2, PSA 98.66, QED 0.17
Compound (SMILES): Ic1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1.O.O=C(O)C(=O)O
InChIKey: NJAUFRHNYIJKDW-AJUXDCMMSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 508.45, ALogP 5.68, HBA 2, HBD 1, PSA 15.27, QED 0.43
Compound (SMILES): CCOC(=O)OCC1OC(c2ccccc2)C=CC1Oc1ccc(F)cc1C
InChIKey: JLORJGVBMNPFGV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.42, ALogP 4.75, HBA 5, HBD 0, PSA 53.99, QED 0.53
Compound (SMILES): COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: GCCBQBDBZBWJBR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.87, ALogP 3.73, HBA 7, HBD 0, PSA 79.13, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CCC(=O)NCc4ccc(F)cc4)C(=O)N23)cc1Cl
InChIKey: URTWCELWECFTLJ-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 594.07, ALogP 4.91, HBA 7, HBD 2, PSA 112.46, QED 0.37
Compound (SMILES): O=C(NNC(=O)c1cccc(-n2cccc2)c1)c1ccc(F)cc1
InChIKey: JSHPQHBIULBILH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.33, ALogP 2.69, HBA 3, HBD 2, PSA 63.13, QED 0.73
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccc(F)cc4)c(=O)n(C4CC4)c3n2)CC1
InChIKey: KYLRTXQPNKQOAM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.43, ALogP 2.08, HBA 7, HBD 0, PSA 67.15, QED 0.69
Compound (SMILES): CCOc1ccc(CCNC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1OCC
InChIKey: WQSQFHNGXIHOFW-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 451.52, ALogP 2.54, HBA 5, HBD 2, PSA 96.97, QED 0.57
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C)on2)cc1
InChIKey: FPCMDUFXGRDIAI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 351.38, ALogP 1.44, HBA 6, HBD 1, PSA 109.58, QED 0.79
Compound (SMILES): N#Cc1cccc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: MXRRRHLOBKCNDG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.43, ALogP 4.84, HBA 5, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): CCN1C(=O)[C@@H]2[C@@H](c3ccc(SC4CCCCC4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: RJEYQHGPRNUFIC-FKHNWUCXSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 470.64, ALogP 4.18, HBA 6, HBD 0, PSA 66.92, QED 0.48
Compound (SMILES): CCOCCCN(Cc1ccco1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIKey: WFNXWZNODXBHMI-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 428.89, ALogP 2.88, HBA 6, HBD 1, PSA 98.08, QED 0.62
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(-c2onc(C)c2C)ccc1OC
InChIKey: VLQQVQUOEIHPEF-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 386.47, ALogP 4.18, HBA 5, HBD 0, PSA 72.64, QED 0.64
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)SCc1ccccc1
InChIKey: UTNXTRJJCIJMJG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.79, ALogP 4.34, HBA 2, HBD 0, PSA 17.07, QED 0.83
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1
InChIKey: MRHVDNSGLUAOGC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 503.42, ALogP 5.63, HBA 2, HBD 1, PSA 52.65, QED 0.54
Compound (SMILES): CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OS(=O)(=O)[O-])CC[C@@]4(C)[C@H]3CC[C@]21C.[Na+]
InChIKey: QQVJEIZJHDPTSH-UQXHHSMGSA-M
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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.55, ALogP 4.34, HBA 4, HBD 1, PSA 80.67, QED 0.57
Compound (SMILES): COc1ccc2c(c1)OC1(O)COc3cc(OC)c(OC)cc3C1=C2
InChIKey: WEJZLJFKUYPPDV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.35, ALogP 2.73, HBA 6, HBD 1, PSA 66.38, QED 0.93
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)CS3)cc1OC
InChIKey: NDIGBDXYVAYKTP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 497.02, ALogP 4.97, HBA 5, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: QZLIDEBYPOWTHS-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 539.64, ALogP 3.02, HBA 8, HBD 2, PSA 144.58, QED 0.38
Compound (SMILES): COc1ccccc1-c1sc2cc3c(cc2c1C#Cc1cncn1C)OCO3
InChIKey: JHFZIOXMCPUGLO-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.45, ALogP 4.44, HBA 6, HBD 0, PSA 45.51, QED 0.48
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12
InChIKey: HLNIWZSENNIGEJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.54, ALogP 3.65, HBA 6, HBD 1, PSA 88.6, QED 0.67
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1
InChIKey: OZHJRRJWXFGVAF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.36, ALogP 3.34, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): COc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1
InChIKey: ABPKVBWPJIFGCK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 431.51, ALogP 1.95, HBA 5, HBD 3, PSA 113.6, QED 0.59
Compound (SMILES): O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1nc2ccc(Br)cc2s1
InChIKey: DNRIPVKQMNEYOC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.75, ALogP 4.12, HBA 5, HBD 1, PSA 76.13, QED 0.66
Compound (SMILES): Cc1cccc(-n2c(=O)c3c(c4cc(C)ccc4n3C)n(CC(=O)N3CCCC3)c2=O)c1
InChIKey: UUGAYVSXXNWOGJ-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.51, ALogP 2.88, HBA 6, HBD 0, PSA 69.24, QED 0.5
Compound (SMILES): COc1cc(NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc(OC)c1OC
InChIKey: UZRJRZXGUYBCGF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.44, ALogP 3.18, HBA 8, HBD 2, PSA 112.55, QED 0.69
Compound (SMILES): CCc1ccccc1NC(=O)Cn1c(-c2nonc2N)nc2ccccc21
InChIKey: MSXWUHMUMOARQY-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 362.39, ALogP 2.87, HBA 7, HBD 2, PSA 111.86, QED 0.56