lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@H]1O
InChIKey: QVUUUSJUORLECR-QZDOHJIMSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.34, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3ccc(C(F)(F)F)o3)c2c1
InChIKey: SCTJATAPAKHLAK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 388.35, ALogP 5.13, HBA 6, HBD 1, PSA 76.98, QED 0.52
Compound (SMILES): CN(C)c1ccc(-c2nc(-n3ccnc3)c3ccccc3n2)cc1
InChIKey: JTIWGXZUFZHNSJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.38, ALogP 3.55, HBA 5, HBD 0, PSA 46.84, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2nc3n(n2)C(c2ccc(F)cc2)C=C(c2ccc(Cl)cc2)N3)cc1
InChIKey: LOXYLUSEEKZRME-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 475.91, ALogP 5.39, HBA 6, HBD 2, PSA 81.07, QED 0.4
Compound (SMILES): Cc1noc(C)c1-c1nc(N2CCNCC2)c2ccccc2n1
InChIKey: UIDLKYJNVBZCHJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 309.37, ALogP 2.31, HBA 6, HBD 1, PSA 67.08, QED 0.78
Compound (SMILES): CC(C)NC(=O)N1CCC2(CC1)CCN(C(=O)c1cccc(F)c1)CC2
InChIKey: BAATXHZPYYGLTF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.46, ALogP 3.26, HBA 2, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)c2csc3c2CCCCC3)cc1
InChIKey: VNNQUHSVTROMHK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.41, ALogP 4.28, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc3c(s2)-c2ccccc2OC3)cc1OCC
InChIKey: LSFKXEBYPRGWFO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.53, ALogP 5.08, HBA 5, HBD 1, PSA 56.79, QED 0.55
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1cc(F)ccc1F)c1ccc(C)c(C)c1
InChIKey: SAWWGXKVGWNTMI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 494.54, ALogP 4.26, HBA 6, HBD 1, PSA 92.78, QED 0.5
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)c3cccn3c3ccc(F)cc32)c1
InChIKey: CCONSCLZNPKVMQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.36, ALogP 3.04, HBA 5, HBD 1, PSA 64.74, QED 0.6
Compound (SMILES): Cc1sc2ncn(CC(=O)N(C)c3cccc(C(F)(F)F)c3)c(=O)c2c1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIKey: GTCHBXBSSSZGEO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 607.64, ALogP 2.75, HBA 10, HBD 0, PSA 121.6, QED 0.33
Compound (SMILES): COc1cccc(NC(=O)CCc2nc(-c3ccc(C(C)(C)C)cc3)no2)c1
InChIKey: BDCPUMPRNUOCAU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.46, ALogP 4.61, HBA 5, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(c2ccco2)S(=O)(=O)c2cccs2)cc1OC
InChIKey: SWPQEUMUJGCMDB-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 457.55, ALogP 2.85, HBA 8, HBD 1, PSA 111.91, QED 0.53
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)sc(C)c1C
InChIKey: VDJZJCRBMPUJLC-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 430.48, ALogP 4.47, HBA 8, HBD 1, PSA 99.89, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Cn2ncc3c(C)n(Cc4ccccc4F)c(C)c3c2=O)cc1
InChIKey: IKXQPBNGWLINFC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 476.51, ALogP 3.82, HBA 7, HBD 1, PSA 95.22, QED 0.41
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)sc(C)c1C
InChIKey: ZYUDQMPHIVGWNC-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 495.55, ALogP 5.75, HBA 7, HBD 1, PSA 81.18, QED 0.26
Compound (SMILES): COc1ccc(OCC(=O)OCc2cc(=O)n3nc(-c4cccs4)sc3n2)cc1
InChIKey: RYAMKENPTINSNJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.48, ALogP 3.01, HBA 10, HBD 0, PSA 92.02, QED 0.42
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccco2)nn1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: ZMVLPESLEWHDNX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 419.4, ALogP 3.76, HBA 9, HBD 1, PSA 125.32, QED 0.35
Compound (SMILES): COc1ncc2nc(-c3ccccc3)c(=O)n(CCC#N)c2n1
InChIKey: YGLZVMKWPVZFKF-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.31, ALogP 1.78, HBA 7, HBD 0, PSA 93.69, QED 0.73
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2[nH]nc3ccccc23)c(OC)c1
InChIKey: ACYGHEFMPUDNNP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.34, ALogP 2.62, HBA 6, HBD 1, PSA 90.51, QED 0.55
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S+]2[O-])N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: QDLOOXIQVKAMBM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 624.08, ALogP 6.65, HBA 4, HBD 0, PSA 66.92, QED 0.24
Compound (SMILES): COc1ccc(N2C(=O)N3[C@H](c4ccc(Cl)cc4)[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@]3(C)C2=O)cc1
InChIKey: KQFNGULEFVUPNM-TZTMDHJLSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 522, ALogP 4.56, HBA 5, HBD 0, PSA 87.23, QED 0.43
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2cc(C)ccc2OC)c1C
InChIKey: BSYKTEAOBLIVQM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.44, ALogP 3.7, HBA 4, HBD 2, PSA 80.42, QED 0.74
Compound (SMILES): Cc1nc2ccccn2c(=O)c1NC(=O)c1ccccc1Cl
InChIKey: VYTHMLDYFLMNOZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.74, ALogP 2.91, HBA 4, HBD 1, PSA 63.47, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c4c(sc32)CCCC4)c(OC)c1
InChIKey: ZDUBAQWZJFCWCN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 491.57, ALogP 3.75, HBA 8, HBD 1, PSA 91.56, QED 0.44
Compound (SMILES): CC(=O)C1CC[C@H]2C3CC[C@@H]4CC(O)CC[C@@]4(C)C3CC[C@]12C
InChIKey: AURFZBICLPNKBZ-XENCNUCKSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 318.5, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1C
InChIKey: SLCDFNJXIIFLHY-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 20604 nM (pChEMBL 4.690000057220459)
Descriptors: MW 381.43, ALogP 3, HBA 4, HBD 2, PSA 79.9, QED 0.86
Compound (SMILES): Cc1ccc(Cl)cc1N(C)C(=O)c1cn(C2CCCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: WKOFDNBKJGELGK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.99, ALogP 6.24, HBA 4, HBD 0, PSA 47.24, QED 0.36
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2CO/N=C(/C)CCC(=O)OC[C@@H]2O[C@H](c3ccccc3)C=C[C@@H]2Oc2ccc(OC)cc2)cc1
InChIKey: SMPLMVXDHOOJOJ-WCUHRCRCSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 719.83, ALogP 8.01, HBA 10, HBD 0, PSA 103.27, QED 0.05
Compound (SMILES): CCOc1ccc(CNS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1OC
InChIKey: JIHWHRFQQASPQK-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 406.46, ALogP 2.21, HBA 6, HBD 2, PSA 102.96, QED 0.73
Compound (SMILES): CCOc1cc(Cl)c(S(=O)(=O)n2cc(C)nc2CC)cc1Cl
InChIKey: JDGNGSSOTLAHHN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.27, ALogP 3.7, HBA 5, HBD 0, PSA 61.19, QED 0.81
Compound (SMILES): CCOc1c(Cl)cc(Cl)cc1CNCCSc1nnnn1C
InChIKey: IRQNLENRGANOQU-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 362.29, ALogP 2.8, HBA 7, HBD 1, PSA 64.86, QED 0.58
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CCc2nc3cccnc3n2-c2ccccc2)c1
InChIKey: KYICOESDNVLULH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.47, ALogP 4.17, HBA 6, HBD 1, PSA 86.11, QED 0.46
Compound (SMILES): Cc1cnc(CNc2ncnc3ccc(-c4ccccc4CN(C)C)cc23)cn1
InChIKey: PHKNDBAZJMAIPV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 384.49, ALogP 4.07, HBA 6, HBD 1, PSA 66.83, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cn3cnc4sc(C)c(S(=O)(=O)N5CCCCC5)c4c3=O)CC2)cc1
InChIKey: YKSXYIYESMBQCC-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 545.69, ALogP 2.3, HBA 9, HBD 0, PSA 105.05, QED 0.47
Compound (SMILES): COc1cccc(CN(C(=O)COc2ccc(Cl)c(C)c2)C2CCS(=O)(=O)C2)c1
InChIKey: CXGNWLHACJYJJB-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 437.95, ALogP 3.25, HBA 5, HBD 0, PSA 72.91, QED 0.66
Compound (SMILES): Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)cc(=O)c2cc1C
InChIKey: SLAUQFRKXAGHSN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.5, ALogP 4.07, HBA 7, HBD 2, PSA 131.51, QED 0.45
Compound (SMILES): CCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NC(C)CC)c2=O)CCC4)cc1
InChIKey: BJBRFNISMOERFE-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 441.55, ALogP 3.02, HBA 7, HBD 1, PSA 82.33, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: YCCVSDBITTZRMF-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 427.5, ALogP 3.87, HBA 5, HBD 0, PSA 66.65, QED 0.62
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)nc2n3CCCCC2)cc1
InChIKey: ZHGWWGFZZIQIEB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.43, ALogP 3.7, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): CCOc1ccccc1C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(F)c(C)c1
InChIKey: JEZMNYDCHOHBBD-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 447.55, ALogP 4.54, HBA 5, HBD 1, PSA 72.47, QED 0.51
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]12)c1csc(N)n1)C(=O)O.O.O.O.O.O
InChIKey: NMVPEQXCMGEDNH-VVHKILAWSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 546.59, ALogP -1.3, HBA 11, HBD 3, PSA 191.22, QED 0.15
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3cc(Cl)ccc3C)nc2N)cc1OC
InChIKey: GKMAGTBSRFVHJN-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 403.89, ALogP 4.68, HBA 7, HBD 2, PSA 86.47, QED 0.58
Compound (SMILES): COc1ccc(CCNC(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1OC
InChIKey: ISKYFWJNSNZFDT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 401.85, ALogP 2.37, HBA 7, HBD 1, PSA 91.16, QED 0.62
Compound (SMILES): CCCC(=O)C1=C(c2ccc(C)cc2)N(C(=O)CCC)n2cnnc2S1
InChIKey: NODQGWZIUWPDDA-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 370.48, ALogP 3.69, HBA 6, HBD 0, PSA 68.09, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4cccc(C#N)c4)nc4ccccc34)c2c1
InChIKey: ODQGYUFGQOBQKF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 419.49, ALogP 5.31, HBA 5, HBD 2, PSA 86.62, QED 0.39
Compound (SMILES): CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C(C)C)C3
InChIKey: MEUXWRBYFODXBT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.56, ALogP 4.33, HBA 6, HBD 0, PSA 38.13, QED 0.49
Compound (SMILES): COc1cc(NC(=O)c2cc3ccc4cccnc4c3[nH]2)cc(OC)c1OC
InChIKey: VQVVALNCDATZMB-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 377.4, ALogP 3.99, HBA 5, HBD 2, PSA 85.47, QED 0.55
Compound (SMILES): COc1cccc2c1OC(=O)CC2c1ccc(C)cc1
InChIKey: WZNRQJYYLHDCOG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 268.31, ALogP 3.44, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2nc(Nc3cccc(C(F)(F)F)c3)cc(C)c2c1
InChIKey: XVHVWVMUHLBXIA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 435.45, ALogP 6.87, HBA 3, HBD 2, PSA 54.02, QED 0.37
Compound (SMILES): COc1ccc(CCNc2ncnc3c2cnn3-c2cc(Cl)ccc2C)cc1
InChIKey: SEGLVJFLHQLQFN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.88, ALogP 4.44, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N(C)CC(=O)Nc3ccccc3Br)c3ccccc3n2)o1
InChIKey: VWSYBYZYPOTOPF-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 478.35, ALogP 5.28, HBA 4, HBD 1, PSA 75.44, QED 0.42
Compound (SMILES): COc1ccc2nc(N3CCN(C(=O)CS(=O)(=O)c4ccc(C)cc4)CC3)sc2c1
InChIKey: IVWUBDOSOXXLCE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.57, ALogP 2.74, HBA 7, HBD 0, PSA 79.81, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: ZDWVDMYRAFRXOR-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 503.6, ALogP 5.2, HBA 6, HBD 2, PSA 105.56, QED 0.5
Compound (SMILES): CCn1c(SCCOc2ccccc2F)nc2ccccc21
InChIKey: IVVZSVKCBFYODY-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 316.4, ALogP 4.37, HBA 4, HBD 0, PSA 27.05, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(C2Nc3ccccc3-c3cc(C)nn32)cc1
InChIKey: AUQVCALVNFDFDL-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 332.45, ALogP 4.68, HBA 4, HBD 1, PSA 33.09, QED 0.75
Compound (SMILES): Cc1ccc(CNC(=O)CCCCCn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)c(F)c3)c2=O)cc1
InChIKey: OGLZESXBFPHDFM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 550.66, ALogP 4.5, HBA 7, HBD 2, PSA 102.2, QED 0.27
Compound (SMILES): CC(=O)NCCNc1ncncc1-c1ccccc1C
InChIKey: RHKDIBLCCCXJOM-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 270.34, ALogP 2, HBA 4, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): CCN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccc(OC)cc2)c2ccccc2S1(=O)=O
InChIKey: QSAHJPFEVGKZEC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 493.54, ALogP 3.89, HBA 7, HBD 0, PSA 99.21, QED 0.35
Compound (SMILES): Cc1ccc(/N=N\c2ccc(N)cc2C)c(S(N)(=O)=O)c1
InChIKey: UFCBDPKSFCONKF-ZCXUNETKSA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 304.38, ALogP 2.95, HBA 5, HBD 2, PSA 110.9, QED 0.67
Compound (SMILES): Nc1nc(S)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1.O
InChIKey: CEMWFPKZUAKCRS-GHTCGNRYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assays for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 and 705 loci. (Class of assay: confirmatory) [Related pubchem assays: 910, 931, 925, 930 ]
Measurement: Potency = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 299.31, ALogP -1.69, HBA 10, HBD 5, PSA 139.54, QED 0.33
Compound (SMILES): O=C(Nc1cc2c(cc1C(=O)c1cccc(Br)c1)OCCO2)c1ccccc1F
InChIKey: NEJFVRVNEXZHGG-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 456.27, ALogP 4.84, HBA 4, HBD 1, PSA 64.63, QED 0.57
Compound (SMILES): CCc1c(C)sc2c1CCN(C(=O)Nc1ccccc1C(=O)OC)C2c1ccc(OC)cc1
InChIKey: QUGNKYXZKUTKEB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.59, ALogP 5.59, HBA 5, HBD 1, PSA 67.87, QED 0.5
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCCc4c[nH]c5ccc(OC)cc45)c3c2)c1
InChIKey: PETXLFQWICXLKY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.5, ALogP 5.45, HBA 5, HBD 2, PSA 72.06, QED 0.36
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc2sccc2n1Cc1ccc(F)cc1
InChIKey: OZGXPIAXYKVDGF-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 = 10 nM (pChEMBL 8)
Descriptors: MW 378.47, ALogP 5.76, HBA 3, HBD 1, PSA 34.03, QED 0.48
Compound (SMILES): Cc1cccc(OCC(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)c1C
InChIKey: STLVFEXXEZFXGY-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 392.5, ALogP 4.57, HBA 4, HBD 0, PSA 45.92, QED 0.56
Compound (SMILES): Cc1cccc(-c2ccc3ncnc(NCc4cc(C)cs4)c3c2)c1
InChIKey: LBTQFZFXPXNICX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.47, ALogP 5.59, HBA 4, HBD 1, PSA 37.81, QED 0.52
Compound (SMILES): COc1cccc(-n2c(/C=C/c3ccccc3O)nc3ccccc3c2=O)c1
InChIKey: JBNLZYZHPDVSKU-BUHFOSPRSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.41, ALogP 4.27, HBA 5, HBD 1, PSA 64.35, QED 0.58
Compound (SMILES): O=C(COC(=O)C1CCC1)NCc1ccc(F)cc1
InChIKey: NUMRAXNTGDKZEI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 265.28, ALogP 1.79, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COC(=O)c1c(C)ccc2c(O)c3c(cc12)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@](C)(O2)[C@@H](O)[C@H](N(C)C)[C@H]1O
InChIKey: OBRZWGUUEBAZNK-KTDBXEOASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 563.56, ALogP 2.13, HBA 11, HBD 4, PSA 163.06, QED 0.26
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CCN(c1ccccc1)CC2
InChIKey: BZPWJTVMDYTJDX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.46, ALogP 4.57, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1nc2nncn2c(NCc2ccc(F)cc2)c1C
InChIKey: JFALNYBLNUVUPL-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 271.3, ALogP 2.49, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(Oc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: ZWHSJOYDAPQRPF-GOSISDBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.43, ALogP 3.96, HBA 7, HBD 0, PSA 79.13, QED 0.49
Compound (SMILES): Cc1ccc(-c2nnn3c2nc(N2CCC(C)CC2)c2ccccc23)cc1
InChIKey: XXVHYQLQHKYNER-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 357.46, ALogP 4.49, HBA 5, HBD 0, PSA 46.32, QED 0.53
Compound (SMILES): O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1cc(Br)ccc1Cl
InChIKey: CQKRGTOYFHLGHL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.69, ALogP 5.06, HBA 4, HBD 1, PSA 59.29, QED 0.5
Compound (SMILES): Cc1c(Cl)ccc2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccc(F)cc4)CC3)nc12
InChIKey: YTNGYXFCDIXCTA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 482, ALogP 3.91, HBA 6, HBD 0, PSA 70.58, QED 0.52
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)c3ccccc3C)s2)c1
InChIKey: FTPFVOQJKPIXIS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 402.5, ALogP 3.23, HBA 6, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)C/C=C\[C@@H]1C
InChIKey: XHGSXZXWBLXYTP-GFXBQONCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.42, ALogP 2.28, HBA 6, HBD 0, PSA 71.06, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cc3sccc3n2Cc2ccc(F)cc2)cc1
InChIKey: SDWTWFZKNNCQNK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.47, ALogP 5.1, HBA 4, HBD 2, PSA 63.13, QED 0.48
Compound (SMILES): Cc1nc(N2CCOCC2)c2c(C(=O)NCCc3ccccc3)c(C)oc2n1
InChIKey: IHXWXVXXHQWXAO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.45, ALogP 2.65, HBA 6, HBD 1, PSA 80.49, QED 0.73