lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c(O)c1.CS(=O)(=O)O
InChIKey: SOYAGMVKMXZVNZ-SMDQHNSPSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 239.31, ALogP 1.91, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1
InChIKey: PVMKPFINLRUQBS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.32, ALogP 1.82, HBA 6, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): COCCNc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1
InChIKey: ICLDCYUKENCFMH-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 378.86, ALogP 4.8, HBA 5, HBD 1, PSA 51.97, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CCCC3)cc1
InChIKey: RDUALEWIOLULLY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.55, ALogP 5.56, HBA 5, HBD 2, PSA 50.36, QED 0.57
Compound (SMILES): COc1ccc(N(C(=O)COc2c(C)cccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: ZLOOLMQLRTWELV-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 459.95, ALogP 4.77, HBA 5, HBD 0, PSA 72.91, QED 0.51
Compound (SMILES): COCCn1c(=O)c(-c2ccccc2)nc2cnc(N3CCNCC3)nc21
InChIKey: QRUOGGZKQQXSJV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.43, ALogP 0.91, HBA 8, HBD 1, PSA 85.17, QED 0.72
Compound (SMILES): Cc1cccc(C2=NN(c3ccc(Br)cc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2C)c1
InChIKey: LWSQZIXXVLNUNW-AUUYWEPGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.31, ALogP 3.97, HBA 5, HBD 0, PSA 62.21, QED 0.72
Compound (SMILES): COC(=O)C1C(O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]12
InChIKey: BLGXFZZNTVWLAY-ZMWRIPDNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): COc1ccc(Cn2ccc3nc(C)c(C(=O)N4CCN(c5cccc(OC)c5)CC4)cc3c2=O)cc1
InChIKey: AALDNJMADYRIDV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 498.58, ALogP 3.73, HBA 7, HBD 0, PSA 76.9, QED 0.4
Compound (SMILES): CCC(C)NC(=O)Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1
InChIKey: PKXHSQHTKVRNDX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 379.5, ALogP 4.52, HBA 2, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccc(Br)cc1
InChIKey: HMLUQJWWHLUSRR-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 445.36, ALogP 3.12, HBA 6, HBD 1, PSA 92.26, QED 0.73
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)c1
InChIKey: UVBQQLQPGMAFNN-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 391.86, ALogP 5.21, HBA 3, HBD 2, PSA 67.01, QED 0.49
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(O)nc3c2)ccc1OCc1ccccc1C
InChIKey: PAOOGPUMKGALSG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 389.46, ALogP 4.78, HBA 5, HBD 3, PSA 79.4, QED 0.42
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2ccc(C(=O)N(C)C)cc2)n1
InChIKey: ORXNFLXGOWYOON-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.43, ALogP 3.47, HBA 5, HBD 1, PSA 67.35, QED 0.73
Compound (SMILES): Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1NC(=O)c1ccccc1
InChIKey: HGYYLMHCMNYSAB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 393.45, ALogP 4.81, HBA 5, HBD 1, PSA 72.18, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4cccn4C)C3)C2)cc1
InChIKey: BSENUPYAKZLRTH-JOCHJYFZSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.49, ALogP 3.19, HBA 4, HBD 1, PSA 66.81, QED 0.87
Compound (SMILES): c1nc(NC2CC2)c2cc(-c3ccoc3)ccc2n1
InChIKey: RNIARYZKYGJTGL-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 251.29, ALogP 3.46, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nc3cc(OC)ccc3[nH]2)cc1
InChIKey: RHHPKFJJSZUSNN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.42, ALogP 3.09, HBA 6, HBD 2, PSA 93.31, QED 0.51
Compound (SMILES): Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1ccc(Cl)cc1
InChIKey: MDTGFOIZUMOAPT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 385.81, ALogP 2.59, HBA 7, HBD 2, PSA 104.29, QED 0.71
Compound (SMILES): C[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-]
InChIKey: MQOKYEROIFEEBH-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 300.38, ALogP 3.65, HBA 2, HBD 2, PSA 55.92, QED 0.32
Compound (SMILES): O=C(CSc1nccn1Cc1ccc(F)cc1)Nc1nc2ccccc2s1
InChIKey: CJOARJASFGVHMC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.49, ALogP 4.41, HBA 6, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)cc1Cl
InChIKey: YRXDHKQHIIQJJE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.99, ALogP 4.5, HBA 7, HBD 1, PSA 85.17, QED 0.55
Compound (SMILES): CN(C)Cc1ccccc1-c1cc(NCc2ccccc2)ncn1
InChIKey: LIECTPSFCGONBE-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 318.42, ALogP 3.82, HBA 4, HBD 1, PSA 41.05, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccc(F)cc1
InChIKey: ZRPVRTIPVIEWRZ-BQYQJAHWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 231.23, ALogP 3.07, HBA 2, HBD 1, PSA 42.24, QED 0.82
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)C[C@@H](NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1N)C(C)C
InChIKey: FLJRQYBOPXWUGQ-XHXSSBARSA-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 852.09, ALogP 4.05, HBA 8, HBD 9, PSA 261.91, QED 0.08
Compound (SMILES): CCOC(=O)c1cc(C)n(CC2CCC(C(=O)Nc3ccc(C)cc3)CC2)c1C
InChIKey: JBOIDOWIIYIMOY-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 396.53, ALogP 5.04, HBA 4, HBD 1, PSA 60.33, QED 0.7
Compound (SMILES): COc1cc(CNc2cccc3[nH]c(C(F)(F)F)nc23)cc(OC)c1.Cl
InChIKey: ORSCSJIEBKMWBN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 351.33, ALogP 4.21, HBA 4, HBD 2, PSA 59.17, QED 0.72
Compound (SMILES): Oc1ccc(COCc2ccccc2)c2cccnc12
InChIKey: CXIAXDRSZAWSDB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.31, ALogP 3.66, HBA 3, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: FWDIQNAIQDYOGU-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.55, ALogP 3.52, HBA 5, HBD 1, PSA 84.94, QED 0.53
Compound (SMILES): O=C(COc1ccccc1F)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: UPQWDVPWOKNSBV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.43, ALogP 5.12, HBA 4, HBD 1, PSA 51.22, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: FNILKYPBEUSXNC-RUDMXATFSA-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 322.19, ALogP 4.65, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): Cc1cc(OC(C)C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc(C)c1Cl
InChIKey: ZAFHFSOHIGJYSZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.9, ALogP 6.17, HBA 4, HBD 1, PSA 64.36, QED 0.42
Compound (SMILES): COC(=O)c1c(C)sc(-c2c(-c3cccc(OC)c3)[nH]c3c2c(=O)[nH]c(=O)n3C)c1O
InChIKey: USYKGEFTPABVKZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.47, ALogP 2.76, HBA 8, HBD 3, PSA 126.41, QED 0.42
Compound (SMILES): CCCOC(=O)c1cccc(Nc2nc(CCC)cc(=O)[nH]2)c1
InChIKey: GYUSRRQKIDMEJT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.37, ALogP 3.03, HBA 5, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): Fc1ccc(N2CCN(c3ncnc4c3nc3n4CCCC3)CC2)cc1
InChIKey: RECWLZQCXFVNOZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 352.42, ALogP 2.63, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc(Br)s2)cc1OC
InChIKey: MSTIOBGXIWWLKZ-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 525.45, ALogP 4.06, HBA 6, HBD 2, PSA 93.73, QED 0.44
Compound (SMILES): CCCOc1ccc(NC(=O)CC2C(=O)N(c3cccc(C)c3)C(=O)N2CCc2ccncc2)cc1
InChIKey: JWEOLSNOFJUUKY-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 486.57, ALogP 4.59, HBA 5, HBD 1, PSA 91.84, QED 0.42
Compound (SMILES): O=C(Nc1cc2ccc(O)cc2oc1=O)c1ccc(F)cc1
InChIKey: KTXMHRHFMHWBRA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 299.26, ALogP 2.89, HBA 4, HBD 2, PSA 79.54, QED 0.71
Compound (SMILES): CC(C)c1ccc(C2N=C(N)Nc3nc4ccccc4n32)cc1
InChIKey: XCYOZUJPOYDGRL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.39, ALogP 3.45, HBA 5, HBD 2, PSA 68.23, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2nc(C#N)c(NCc3ccc(C)cc3)o2)cc1OC
InChIKey: MHCJYEWBDPDPOF-PKNBQFBNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.43, ALogP 4.65, HBA 6, HBD 1, PSA 80.31, QED 0.65
Compound (SMILES): COC(=O)c1cc2sccc2n1Cc1ccc(F)cc1
InChIKey: XPIRLUPJFUBQCC-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 289.33, ALogP 3.68, HBA 4, HBD 0, PSA 31.23, QED 0.69
Compound (SMILES): CS(=O)(=O)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1
InChIKey: UQZVCDCIMBLVNR-TWYODKAFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.57, ALogP 1.74, HBA 7, HBD 3, PSA 130, QED 0.32
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCCCC3C)n2)cc1OC
InChIKey: SLNLTACNTRQFOQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 455.5, ALogP 4.67, HBA 6, HBD 0, PSA 64.55, QED 0.47
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC
InChIKey: PHJYTWGTBVDWCP-LWABWNFDSA-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 545.54, ALogP 0.84, HBA 14, HBD 0, PSA 171.55, QED 0.1
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CCN(C(=O)c3cc4sccc4n3CC)CC2)cc1OCC
InChIKey: RUTNYDARUFLNMX-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 497.66, ALogP 4.73, HBA 6, HBD 1, PSA 72.8, QED 0.44
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cc4c(=O)[nH]c5ccc(C)cc5c4s3)CC2C)c1
InChIKey: OYLAGLIOBUVAOT-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 431.56, ALogP 4.71, HBA 4, HBD 1, PSA 56.41, QED 0.5
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2
InChIKey: BXQCTUROSSPAQZ-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.55, ALogP 6.02, HBA 2, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): Cc1c(-c2nsc(NC(=O)c3cccc(Cl)c3)n2)nnn1-c1ccccc1C(F)(F)F
InChIKey: AEFAIPAFJIILQH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 464.86, ALogP 5.02, HBA 7, HBD 1, PSA 85.59, QED 0.46
Compound (SMILES): Cc1ccc(-c2nc(-c3cc4cccc(OCc5ccc(F)cc5)c4oc3=O)no2)cc1
InChIKey: XYJCFUBMGIKOMZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 428.42, ALogP 5.54, HBA 6, HBD 0, PSA 78.36, QED 0.34
Compound (SMILES): Cc1ccc(CNC(=O)c2cc3c(s2)-c2ccc(Cl)cc2SC3)cc1
InChIKey: PQRDIQZWNAYRKZ-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 385.94, ALogP 5.91, HBA 3, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)c1
InChIKey: DROUWXRSTWTLNJ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.5, ALogP 3.14, HBA 7, HBD 1, PSA 77.73, QED 0.68
Compound (SMILES): C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO
InChIKey: JYGXADMDTFJGBT-QOWBRBCBSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.47, ALogP 1.78, HBA 5, HBD 3, PSA 94.83, QED 0.7
Compound (SMILES): Cc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccccc4Cl)c3)nc2s1
InChIKey: ANMPWMLNCRAPPA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 484.92, ALogP 3.49, HBA 9, HBD 1, PSA 111.89, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)ccc1Br
InChIKey: OLRMXOXSMISJNQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 494.37, ALogP 3.09, HBA 6, HBD 1, PSA 101.62, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1Cl
InChIKey: GBPQEOLGVPQFBQ-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 384.87, ALogP 3.06, HBA 6, HBD 1, PSA 77.4, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(N)c(SSc2cc(S(C)(=O)=O)ccc2N)c1
InChIKey: DSNZBZOHYHLMLH-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  12970 nM (pChEMBL 4.88700008392334)
Descriptors: MW 404.56, ALogP 2.46, HBA 8, HBD 2, PSA 120.32, QED 0.58
Compound (SMILES): COc1ncc2nc(CCc3ccccc3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: FHIOJCIEMHTMTL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.45, ALogP 3.22, HBA 6, HBD 0, PSA 69.9, QED 0.49
Compound (SMILES): COCCNC(=O)c1cc2c(s1)-c1ccc(Cl)cc1SC2
InChIKey: UBSOXHUZNVBYDF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 339.87, ALogP 4.05, HBA 4, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)c(Cl)c1
InChIKey: QFTXTIAOQBUETH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 401.88, ALogP 3.59, HBA 5, HBD 1, PSA 81.06, QED 0.71
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccc(OC)cc4)c(=O)n(C4CC4)c3n2)cc1
InChIKey: SOGBWUGCTDSXCM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.44, ALogP 4, HBA 8, HBD 0, PSA 88.36, QED 0.47
Compound (SMILES): CC(C)NC(=O)N1CCCC2(CCN(C(=O)c3csnn3)CC2)C1
InChIKey: FYUIRIHWRZOJGM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.48, ALogP 1.97, HBA 5, HBD 1, PSA 78.43, QED 0.88
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CCCN(Cc3ccccc3)C2)CC1
InChIKey: GQGFUTGKSKXFTG-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.49, ALogP 3.81, HBA 4, HBD 0, PSA 49.58, QED 0.83
Compound (SMILES): NC(=O)c1ccc(OC[C@H](O)CN2CC=C(c3ccc(F)cc3)CC2)cc1
InChIKey: HFHFPCVDUCBNLG-LJQANCHMSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.42, ALogP 2.45, HBA 4, HBD 2, PSA 75.79, QED 0.79
Compound (SMILES): Cc1nc(N2CCCC2)c2c(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c(C)oc2n1
InChIKey: INYWUJAQXTWLAI-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.97, ALogP 4.36, HBA 6, HBD 0, PSA 65.71, QED 0.59
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COc4ccc(Br)cc4Br)cc3)sc2c1
InChIKey: XGEREOHTHUJBNU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 532.26, ALogP 6.81, HBA 4, HBD 1, PSA 51.22, QED 0.31
Compound (SMILES): COc1c(C)cc(S(=O)(=O)NCCc2c(C)[nH]c3ccccc23)c(C)c1C
InChIKey: AQTIWVSVTLHTMH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.52, ALogP 3.93, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): COCCNc1ncncc1-c1ccccc1OC
InChIKey: STHWPFCLTFRJAA-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 259.31, ALogP 2.21, HBA 5, HBD 1, PSA 56.27, QED 0.81
Compound (SMILES): Cc1nc2c(-c3ccccc3)cnn2c(N)c1-c1ccccc1
InChIKey: LURGPSLQITYUPM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 300.37, ALogP 3.95, HBA 4, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NC4CC4)c3c2)c1
InChIKey: YBQNSQMWEYBTMA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 291.35, ALogP 3.88, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(COc2ccccc2Cl)o1
InChIKey: MOBRPNZARRUHTB-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 385.8, ALogP 4.55, HBA 5, HBD 1, PSA 77.77, QED 0.63
Compound (SMILES): COc1ccccc1/C=C/c1nc(C#N)c(N2CCCCCC2)o1
InChIKey: CRJOFFWNRDKSME-ZHACJKMWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.4, ALogP 4.11, HBA 5, HBD 0, PSA 62.29, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)CC1
InChIKey: PJCKMUJKNBXNON-QHCPKHFHSA-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 561.64, ALogP 3.19, HBA 7, HBD 2, PSA 133.93, QED 0.4
Compound (SMILES): Cc1cccc2nc(-c3ccc(N(C)C)cc3)c(Nc3ccc4c(c3)OCO4)n12
InChIKey: GQSJNQVQMMMSSQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 386.46, ALogP 4.85, HBA 6, HBD 1, PSA 51.03, QED 0.54
Compound (SMILES): COc1cccc(C(=O)c2c(N)c(-c3nc(-c4ccccc4)cs3)c3ccccn23)c1
InChIKey: MFGFLROWRSIKKC-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 425.51, ALogP 5.55, HBA 6, HBD 1, PSA 69.62, QED 0.37
Compound (SMILES): CCC(C)NC(=O)Cn1c(=O)c2cccn2c2ccc(F)cc21
InChIKey: JLQZZEMNGMMACK-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 315.35, ALogP 2.31, HBA 4, HBD 1, PSA 55.51, QED 0.8
Compound (SMILES): CCc1ccc(NC(=O)C(=O)NCC(c2cccnc2)N2CCN(C)CC2)cc1
InChIKey: IUBOIKDJUMHSBG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.51, ALogP 1.69, HBA 5, HBD 2, PSA 77.57, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)c1
InChIKey: FAYGOPACKUEMFE-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 391.46, ALogP 3.81, HBA 6, HBD 2, PSA 96.87, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCC45CC6CC(CC(C6)C4)C5)cc3n2)cc1
InChIKey: WKKYEASVLDHIFC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.52, ALogP 5.37, HBA 5, HBD 1, PSA 68.52, QED 0.53
Compound (SMILES): Cc1nc2ccn(Cc3ccccc3)c(=O)c2cc1C(=O)NCc1ccccc1F
InChIKey: NETLGLXOBKZFDP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.44, ALogP 3.82, HBA 4, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): COc1ccc(CNCCc2ccc3c(c2)OCO3)cc1Br.O=C(O)C(=O)O
InChIKey: FBCBEIOGGYAXGQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  3757.3 nM (pChEMBL 5.425000190734863)
Descriptors: MW 364.24, ALogP 3.52, HBA 4, HBD 1, PSA 39.72, QED 0.8
Compound (SMILES): CCc1ccc(CNC(=O)c2ccc(-c3nc(CS(=O)(=O)c4ccccc4)c(C)o3)cc2)cc1
InChIKey: IKLOFHQQCTVQCN-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 474.58, ALogP 5.12, HBA 5, HBD 1, PSA 89.27, QED 0.38
Compound (SMILES): Cn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc21
InChIKey: MPKFBAWLRLLDRO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.41, ALogP 1.35, HBA 7, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): CCc1ccccc1NC(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccc(C)cc2)c(=O)c2sccc21
InChIKey: TYZZNZDANSCOAA-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 546.69, ALogP 4.61, HBA 7, HBD 2, PSA 102.2, QED 0.25
Compound (SMILES): O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: FBVFZWUMDDXLLG-HDICACEKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 426.59, ALogP 3.37, HBA 6, HBD 0, PSA 56.75, QED 0.52
Compound (SMILES): CCN1C(=S)N[C@@H](CCc2ccccc2)C(C(=O)OC)=C1C
InChIKey: OPMOBISQLQKTLW-AWEZNQCLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 318.44, ALogP 2.64, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=O)c(CNc2ccc(C)cc2)cc2cc3c(cc21)OCCO3
InChIKey: DRAUSUDKAVLUSG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.54, ALogP 4.34, HBA 7, HBD 2, PSA 90.82, QED 0.4