lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: SKYPUBPJTHFDNC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.51, ALogP 2.8, HBA 8, HBD 0, PSA 76.38, QED 0.45
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: MHNSOBBJZCWUGS-YOFSQIOKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)cc1
InChIKey: QXBAVHFEBJFXBD-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 419.26, ALogP 5.38, HBA 4, HBD 2, PSA 80.57, QED 0.56
Compound (SMILES): CCCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CC(C)(C)CN(C)C
InChIKey: ILHVHPISYZEMSQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.57, ALogP 4.6, HBA 6, HBD 1, PSA 58.87, QED 0.54
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: PQIUGEWLTFVHKV-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 465.02, ALogP 3.21, HBA 5, HBD 0, PSA 65.86, QED 0.7
Compound (SMILES): Cc1cccc(-c2nc(N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n2)c1
InChIKey: OBRCEIRRFGDREA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.49, ALogP 5.07, HBA 4, HBD 0, PSA 32.26, QED 0.48
Compound (SMILES): CC(C)(CS)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UWMLFTFRHALVNS-ZETCQYMHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 231.32, ALogP 1.02, HBA 3, HBD 2, PSA 57.61, QED 0.71
Compound (SMILES): Cc1c(C(=O)NCc2cccc(Cl)c2)sc2ncnc(N(C)C3CCCCC3)c12
InChIKey: OOWRMNBZZTYWMR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 428.99, ALogP 5.35, HBA 5, HBD 1, PSA 58.12, QED 0.59
Compound (SMILES): COc1ccc(-n2cc(C(=O)NCCc3cc(OC)ccc3OC)c3ccccc3c2=O)cc1
InChIKey: XGFRRBYQYXTMAL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.51, ALogP 3.99, HBA 6, HBD 1, PSA 78.79, QED 0.43
Compound (SMILES): C[C@@](Cc1ccccc1)(NC(=O)CN)c1ccccc1
InChIKey: YSGASDXSLKIKOD-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 268.36, ALogP 2.22, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccoc2)c(OC)c1
InChIKey: CHVFXPFTSAHLOW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 311.34, ALogP 3.37, HBA 6, HBD 1, PSA 69.41, QED 0.75
Compound (SMILES): Cc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccccc4Cl)cc3n(CC(N)=O)c2=O)cc1
InChIKey: ZEJLQFPPVBXLTI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.92, ALogP 2.53, HBA 6, HBD 2, PSA 116.19, QED 0.44
Compound (SMILES): COc1ccc(OCc2ccc(-c3nc(C#N)c(NCc4ccc(F)cc4)o3)o2)cc1
InChIKey: JCIBHPGVPZOZEH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.41, ALogP 5.15, HBA 7, HBD 1, PSA 93.45, QED 0.42
Compound (SMILES): Cc1ccc(CNC(=O)c2oc3c(c2C)-c2nn(Cc4ccc(Cl)cc4)cc2CC3)cc1
InChIKey: RVPDZUKCRIKXAR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.95, ALogP 5.49, HBA 4, HBD 1, PSA 60.06, QED 0.44
Compound (SMILES): CCC(C)C(=O)c1c(O)c(C)c2oc3c(C)c(O)c(C(=O)C(C)CC)c(O)c3c2c1O
InChIKey: SGFCERQKVVMREN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 428.48, ALogP 5.48, HBA 7, HBD 4, PSA 128.2, QED 0.38
Compound (SMILES): CNc1ccnc(-c2ccccc2C)n1
InChIKey: HLOSZBCFRAYLIT-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 199.26, ALogP 2.49, HBA 3, HBD 1, PSA 37.81, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3ccc4c(c3)OCCO4)cnn2-c2ccc(F)cc2)CC1
InChIKey: GMUZPIGIOGSATP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 522.58, ALogP 5.15, HBA 7, HBD 1, PSA 94.92, QED 0.51
Compound (SMILES): Cc1ccc(-c2cn(-c3cccc(Cl)c3)c(S(=O)(=O)CC(=O)Nc3cccc(C)c3)n2)cc1
InChIKey: DWUWLRXARFFKRX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 479.99, ALogP 5.22, HBA 5, HBD 1, PSA 81.06, QED 0.41
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccc2c(c1)sc1nc(-c3ccc(F)cc3)cn12
InChIKey: FORCTNDGZIGEKY-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 429.52, ALogP 5.72, HBA 4, HBD 1, PSA 46.4, QED 0.35
Compound (SMILES): Cc1ccc2nc(-c3ccc(C)o3)c(Nc3ccc4c(c3)OCCO4)n2c1
InChIKey: JJVZUQDJQUVOMA-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 361.4, ALogP 4.73, HBA 6, HBD 1, PSA 60.93, QED 0.57
Compound (SMILES): CN(C)CCNC(=O)c1ccc2nc(CCc3ccccc3)oc2c1
InChIKey: VRXZBWNPGAPBLL-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 337.42, ALogP 2.9, HBA 4, HBD 1, PSA 58.37, QED 0.72
Compound (SMILES): CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)C12CO2
InChIKey: BXFOFFBJRFZBQZ-CPTUTPDGSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 466.53, ALogP 1.69, HBA 9, HBD 1, PSA 120.89, QED 0.27
Compound (SMILES): Cc1ccc(CNc2ccc(-c3nc(-c4ccccn4)no3)cc2[N+](=O)[O-])cc1
InChIKey: ZYPIXMBYHUBYDZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.4, ALogP 4.63, HBA 7, HBD 1, PSA 106.98, QED 0.38
Compound (SMILES): Cc1ccc(Cn2c(CO)cnc2SCC(=O)NCc2ccccc2Cl)cc1
InChIKey: KTTHKDLXJDZOGS-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 415.95, ALogP 3.79, HBA 5, HBD 2, PSA 67.15, QED 0.55
Compound (SMILES): COC1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/C(C)C(O)[C@@H](C)C(O)C(C)[C@H](OC(C)=O)C1C
InChIKey: JQXXHWHPUNPDRT-GSDNPDOJSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 822.95, ALogP 4.34, HBA 15, HBD 6, PSA 220.15, QED 0.11
Compound (SMILES): O=S1(=O)c2ccccc2N(Cc2ccc(Cl)cc2)c2ccccc21
InChIKey: CUBMXYPSWGFRMT-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 355.85, ALogP 4.82, HBA 3, HBD 0, PSA 37.38, QED 0.66
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1c1cc(OC)ccc1n2C
InChIKey: CCWUQMZPUOOAQZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 510.59, ALogP 3.76, HBA 7, HBD 0, PSA 78.47, QED 0.32
Compound (SMILES): CC1CCc2c(sc(NC(=O)COc3ccccc3C(C)(C)C)c2C#N)C1
InChIKey: JYYDKIXRNQJWQU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 382.53, ALogP 5.06, HBA 4, HBD 1, PSA 62.12, QED 0.8
Compound (SMILES): COc1ccccc1CN1CC[C@@]2(CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIKey: DWXZKZCKLAHOOY-QHCPKHFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 500.48, ALogP 5.86, HBA 3, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: RYSNHWDXASEURV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 505.8, ALogP 3.23, HBA 5, HBD 1, PSA 78.41, QED 0.58
Compound (SMILES): CC1=C(CC/C(C)=C/CCC2C=CC(C3=CC(=O)OC3O)OC2O)C(C)(C)CCC1
InChIKey: IHBISWKFXRKGKM-FRKPEAEDSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.56, ALogP 4.71, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): COc1cccc(Cn2c(SCc3ccc(C(=O)N4CCC(C)CC4)cc3)nc3ccncc32)c1
InChIKey: IHIVTMCJXOLXSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 486.64, ALogP 5.65, HBA 6, HBD 0, PSA 60.25, QED 0.32
Compound (SMILES): CS(=O)(=O)N1CCC2(CCCN(c3ccncc3)C2)CC1
InChIKey: PLROEODPIUMXHN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 309.43, ALogP 1.72, HBA 4, HBD 0, PSA 53.51, QED 0.83
Compound (SMILES): CN(C)C(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1)c1ccccc1
InChIKey: XBXREUBDJPDSSL-RBEGQKAISA-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 707.87, ALogP 4.76, HBA 6, HBD 3, PSA 137.15, QED 0.23
Compound (SMILES): O=c1c2ccccc2n(Cc2cccc(F)c2)c(=O)n1Cc1ccccc1Cl
InChIKey: ZQLOOMJYKZPEHV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.83, ALogP 4.05, HBA 4, HBD 0, PSA 44, QED 0.52
Compound (SMILES): Cc1cccc(-c2nnn3c2nc(NCc2ccccc2)c2ccccc23)c1
InChIKey: VTWGVJXWYZHFMU-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 365.44, ALogP 4.87, HBA 5, HBD 1, PSA 55.11, QED 0.49
Compound (SMILES): CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)C1CCCCC1.O=C(O)C(F)(F)F
InChIKey: DSAQOBZLMQWIFG-AONPBBLGSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 469.58, ALogP 2.12, HBA 6, HBD 1, PSA 96.02, QED 0.49
Compound (SMILES): Cc1ccccc1-c1cc(-n2ccnc2)ncn1
InChIKey: UZDAOZILIXYPGX-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 236.28, ALogP 2.64, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@@]1(C)C2CC[C@@]2(C)C(c3ccoc3)C[C@H]3O[C@@]321
InChIKey: OQMUOVSEPOBWMK-OSKIETIHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.52, ALogP 4.89, HBA 5, HBD 1, PSA 80.04, QED 0.65
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1CCCCc1ccccc1.[Br-]
InChIKey: JVKYDIHMCNAXCP-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as cAMP level after 30 mins by phosphate-buffered saline assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 481.63, ALogP 5.31, HBA 2, HBD 0, PSA 8.29, QED 0.17
Compound (SMILES): O=[N+]([O-])c1ccc2nc(Cl)nc(-c3ccccc3)c2c1
InChIKey: GYTPXLRERYNOMJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 285.69, ALogP 3.86, HBA 4, HBD 0, PSA 68.92, QED 0.41
Compound (SMILES): O=C(CSc1nnc(-c2ccc(F)cc2)[nH]1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: YCXGWISBFOMUCT-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 415.47, ALogP 3.19, HBA 5, HBD 1, PSA 65.12, QED 0.65
Compound (SMILES): O=C(CSc1ncc2c(n1)-c1cc(Cl)ccc1N(Cc1ccccc1)S2(=O)=O)NCc1ccccc1
InChIKey: UOLJLNIEPMTCMG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 537.07, ALogP 4.91, HBA 6, HBD 1, PSA 92.26, QED 0.27
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3c3nnc(C)n23)c(C)c1
InChIKey: AJBXKGNKTUPRMZ-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 303.37, ALogP 3.95, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Brc1ccc(CN2CCc3nc(Nc4ccccc4)ncc3C2)s1
InChIKey: OVBWEKJDUUNTHN-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 401.33, ALogP 4.6, HBA 5, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): COc1cccc(OC)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: XXKNTBJVHXIPJC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 5 (S1P5). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1510, AID1524, AID1692, AID1853, AID2332, AID489009, AID489017]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 392.24, ALogP 5.52, HBA 4, HBD 1, PSA 60.7, QED 0.62
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccccc2)C(c2ccccc2)=NN1c1ccc(Br)cc1
InChIKey: BMBOMFSMAUFHAD-FYYLOGMGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.36, ALogP 4.8, HBA 5, HBD 0, PSA 62.21, QED 0.53
Compound (SMILES): CC1CC(c2ccccc2)n2nc(NC(=O)c3cccs3)nc2N1
InChIKey: CCINCLDHAAVHKZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.42, ALogP 3.39, HBA 6, HBD 2, PSA 71.84, QED 0.77
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Nc3cccc(OC)c3)nc21
InChIKey: WAASFKHYBNOFHD-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.42, ALogP 3.53, HBA 8, HBD 1, PSA 91.16, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1OC
InChIKey: YGYSMNSKPCAZCU-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 297.31, ALogP 2.83, HBA 4, HBD 2, PSA 76.24, QED 0.78
Compound (SMILES): N#CC1=C2SCN(Cc3ccccc3)CN2C(=O)CC1c1cccs1
InChIKey: BXISOPKQRATYMT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 367.5, ALogP 3.96, HBA 5, HBD 0, PSA 47.34, QED 0.82
Compound (SMILES): C[C@@H]1/C=C\CC(=O)OC[C@H]2O[C@@H](C=C[C@@H]2O)[C@H](C)/C=C\CC(=O)OC1
InChIKey: XGCIFHVYKNFEON-LQQYVMJKSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.41, ALogP 1.94, HBA 6, HBD 1, PSA 82.06, QED 0.53
Compound (SMILES): Cc1cc(C)n(-c2nc(SCC(=O)O)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIKey: YPNBSFYQLAPPIO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 404.52, ALogP 3.52, HBA 8, HBD 1, PSA 90.13, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2nc(-c3ccc(C)cc3)n3c2CCCCC3)CC1
InChIKey: XTDFNUZYJGXOCA-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 444.58, ALogP 4.56, HBA 5, HBD 0, PSA 50.6, QED 0.59
Compound (SMILES): COC(=O)N1CCC2(CCCN(c3ccc(-c4ccccc4)cc3)C2)CC1
InChIKey: AZMGCKPCEAFTKP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 364.49, ALogP 4.8, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): CCOc1ccc(-c2c(C)nn3c(C)c(C(=O)NC(C)c4ccccc4)cnc23)cc1OCC
InChIKey: ZLDFQDKIIFXQJK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.56, ALogP 5.3, HBA 6, HBD 1, PSA 77.75, QED 0.39
Compound (SMILES): CCOC(=O)OCC1OC(c2ccc(C(C)=O)cc2)C=CC1Oc1ccc(-c2ccccc2)cc1
InChIKey: AARGZYDWUFPUGG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.54, ALogP 6.17, HBA 6, HBD 0, PSA 71.06, QED 0.22
Compound (SMILES): COc1ccc(-c2nc3cnc(Nc4cccc(OC)c4)nc3n(C[C@H]3CCCO3)c2=O)cc1
InChIKey: LVGUTUIQHXECRI-HXUWFJFHSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.51, ALogP 3.79, HBA 9, HBD 1, PSA 100.39, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(SCC(=O)N3CCC(C)CC3)s2)cc1
InChIKey: XVZNKGMOECRPIP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.55, ALogP 3.84, HBA 6, HBD 2, PSA 87.22, QED 0.58
Compound (SMILES): COc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3cccs3)c2n1
InChIKey: IRCQMOMUBVKPBM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.85, ALogP 3.63, HBA 7, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): CNc1ncncc1-c1ccc(C(=O)N(C)C)cc1
InChIKey: KTMIGOVGCCGFHQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.31, ALogP 1.89, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)N2CCC3(CC2)CCN(S(C)(=O)=O)CC3)cc1
InChIKey: YYYHNQKFRRGNJR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.5, ALogP 2.36, HBA 4, HBD 1, PSA 78.95, QED 0.87
Compound (SMILES): c1ccc(N2CCCC3(CCNCC3)C2)cc1
InChIKey: MKQNMIUBCUAQFL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 230.35, ALogP 2.66, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NC3CCN(Cc4ccccc4)CC3)nc(C)nc21
InChIKey: JHTNZCFUHGWKSA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.59, ALogP 5.43, HBA 6, HBD 1, PSA 58.87, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)c2sc(Nc3ccccc3)c(S(=O)(=O)c3ccccc3)c2N)c(C)c1
InChIKey: GCQILLUSDRXZJK-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 462.6, ALogP 5.75, HBA 6, HBD 2, PSA 89.26, QED 0.36
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc2)c1
InChIKey: JMOVROMHQHHYAZ-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 456.57, ALogP 5.64, HBA 3, HBD 1, PSA 66.48, QED 0.39
Compound (SMILES): COc1ccccc1C(=O)Oc1c(Sc2ccccc2)c(C)nn1C(C)(C)C
InChIKey: JSVHAQUEBIUUSR-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 396.51, ALogP 5.33, HBA 6, HBD 0, PSA 53.35, QED 0.55
Compound (SMILES): O=C(c1csnn1)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: VFDMBHJCLAMSMI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.46, ALogP 2.46, HBA 6, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): CCCCn1c2ccc(F)cc2c2nnc(SCCN3CCOCC3)nc21
InChIKey: JNRZSVPIHOECJQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 389.5, ALogP 3.34, HBA 7, HBD 0, PSA 56.07, QED 0.58
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIKey: APJPSMWYYPXSEY-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 513.36, ALogP 4.45, HBA 5, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): Cc1ccccc1Nc1cc(C(=O)NCCc2ccc(Cl)cc2)c2ccccc2n1
InChIKey: IRPJXGFZNVHTMO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.92, ALogP 5.91, HBA 3, HBD 2, PSA 54.02, QED 0.41
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCN4CNCC4=O)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: NOYGOOCSTHITMG-ARROIKNCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 627.72, ALogP 2.82, HBA 7, HBD 1, PSA 104.19, QED 0.39
Compound (SMILES): CCOc1ccccc1NC(=O)c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2
InChIKey: FZLSXNMVTMKGOC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.52, ALogP 5.17, HBA 4, HBD 1, PSA 71.53, QED 0.61
Compound (SMILES): COc1ccccc1CCn1c(=O)c(-c2ccccc2)nc2cncnc21
InChIKey: KCMUQLLVZHUSNO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.4, ALogP 3.1, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): COc1ccc(CNc2cc(-c3ccccc3OC)ncn2)c(OC)c1
InChIKey: AHZDWIPYNWUZFH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.41, ALogP 3.78, HBA 6, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): C[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C=O)[C@H]4CC[C@@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O
InChIKey: QBILRDAMJUPXCX-WAJAWEQJSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 534.65, ALogP 1.78, HBA 9, HBD 4, PSA 142.75, QED 0.24
Compound (SMILES): Cc1ccccc1CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(C(C)C)s2)n1
InChIKey: NOTCGGDZLGDKQY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.96, ALogP 3.64, HBA 8, HBD 1, PSA 114.8, QED 0.57
Compound (SMILES): CCc1ccc(OCc2nc(-c3ccc(OC)c(OC)c3)no2)c(Br)c1
InChIKey: HZJZJRZIPCSSDA-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 419.28, ALogP 4.66, HBA 6, HBD 0, PSA 66.61, QED 0.56
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nc2[nH]nc(C)c2c(=N)n1-c1cccc(C)c1
InChIKey: WWRBHWGZTAVGHM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.55, ALogP 4.14, HBA 6, HBD 3, PSA 99.45, QED 0.31
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccs4)cc3s2)c1
InChIKey: QOFRXSZBRQHZHZ-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 455.59, ALogP 5.35, HBA 7, HBD 2, PSA 80.32, QED 0.37
Compound (SMILES): CC(C)(C)CNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: OSWHZHVVVZAPRN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of Dyrk1B kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 335.41, ALogP 4.48, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2cc3c(=O)n(Cc4ccco4)ccc3nc2C)cc1C
InChIKey: VXHLJCSEYGQADF-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 387.44, ALogP 4.22, HBA 5, HBD 1, PSA 77.13, QED 0.57
Compound (SMILES): CCc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2ccccc2Cl)c1N
InChIKey: CDJSMPPWDMIVBR-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 412.88, ALogP 2.64, HBA 6, HBD 3, PSA 114.93, QED 0.55
Compound (SMILES): O=C(CN1CCCCC1c1cccnc1)c1ccccc1
InChIKey: WLGJLFCYTIYRST-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.37, ALogP 3.49, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CCC1=Nc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2Sc2ccccc21
InChIKey: AHCCMZXKMGOJBI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.57, ALogP 5.67, HBA 5, HBD 1, PSA 59.92, QED 0.51
Compound (SMILES): O=S(=O)(NCCc1csc2nc(-c3ccccc3)nn12)c1cccs1
InChIKey: KUDYTSNCMVWECK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 390.52, ALogP 3.04, HBA 7, HBD 1, PSA 76.36, QED 0.55