lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCC(=O)O
InChIKey: OJVARSAJUUDCES-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 542.54, ALogP 3.95, HBA 9, HBD 2, PSA 133.13, QED 0.28
Compound (SMILES): COc1ccc(SCC(CC(C)C)N2CCN(CCc3ccccc3)CCC2=O)cc1
InChIKey: OGXIEJLUFRLHBV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.65, ALogP 4.98, HBA 4, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): O=C(Cn1ncc2ccsc2c1=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: FWJASQGVAFOSSS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.88, ALogP 2.46, HBA 6, HBD 0, PSA 58.44, QED 0.69
Compound (SMILES): COc1ccc(N2CCN(C(CNS(=O)(=O)c3c(C)cc(C)cc3C)c3ccco3)CC2)cc1
InChIKey: LVJPFWSEGMGTSB-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 483.63, ALogP 4.06, HBA 6, HBD 1, PSA 75.02, QED 0.52
Compound (SMILES): O=C(CCSCc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: XKANDWRXQBCRNM-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 392.93, ALogP 4.45, HBA 3, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2CO/N=C\C[C@@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)cc1
InChIKey: MQNNNZGEMDJYCT-KWIQQJCOSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 565.62, ALogP 4.35, HBA 10, HBD 0, PSA 111.11, QED 0.16
Compound (SMILES): Cc1nn(-c2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(C)c1Cl
InChIKey: YECLPJLBXOTETG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.75, ALogP 4.62, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): CC(C)=NO[C@@H](C)CN1CCCCc2nc(C)c(C)cc21
InChIKey: IFFKGACIWGLILD-AWEZNQCLSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 289.42, ALogP 3.64, HBA 4, HBD 0, PSA 37.72, QED 0.63
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1cc(C(=O)c2ccc(Cl)cc2)c(=O)c2ccc(C)nc21
InChIKey: QRPGFZQAAYODPV-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 475.93, ALogP 4.63, HBA 6, HBD 1, PSA 90.29, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIKey: HSUNFMMAXBGBCP-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 533.51, ALogP 4.1, HBA 7, HBD 1, PSA 114.48, QED 0.34
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2ccc(Br)c(C)c2)c1C
InChIKey: AIVWSCGYBYKWQG-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 407.31, ALogP 4.45, HBA 3, HBD 2, PSA 71.19, QED 0.7
Compound (SMILES): CC12C=C(/C=C/c3ccc(Br)cc3)C(C)(C1)C(c1ccc(Br)cc1)CC2=O
InChIKey: GDQGTPVZVADRGG-FPYGCLRLSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.25, ALogP 7.32, HBA 1, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): CCc1ccc(NC(=O)CN2C(=O)CC(c3ccccc3)Sc3ccccc32)cc1
InChIKey: DIBASHCRTCQMRT-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 416.55, ALogP 5.46, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): Cc1ccc(Nc2cc(C(=O)NCCc3ccccc3)c3ccccc3n2)c(C)c1
InChIKey: JWPDJAHIKZZLQN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.51, ALogP 5.57, HBA 3, HBD 2, PSA 54.02, QED 0.45
Compound (SMILES): CC(=O)OC1CC(OC(C)=O)[C@]2(C)C(CC(OC(C)=O)[C@]3(C)C2CC[C@@]2(C)C(c4ccoc4)C[C@H]4O[C@]432)C1(C)C
InChIKey: NZLGSHIHKTYCHX-FLEHIZEASA-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 556.7, ALogP 5.58, HBA 8, HBD 0, PSA 104.57, QED 0.27
Compound (SMILES): NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: WRCOCTXCCXYSKV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 552.43, ALogP 4.03, HBA 6, HBD 2, PSA 121.81, QED 0.32
Compound (SMILES): O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: KGQJJOGLQZCNDE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.49, ALogP 2.9, HBA 6, HBD 1, PSA 78.41, QED 0.63
Compound (SMILES): Cl.N=c1ccn2c(n1)O[C@H]1[C@@H](O)[C@@H](CO)O[C@H]12
InChIKey: KZOWNALBTMILAP-ZLJGZGNCSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 15101.4 nM (pChEMBL 4.820000171661377)
Descriptors: MW 225.2, ALogP -1.63, HBA 7, HBD 3, PSA 100.59, QED 0.53
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccccc3[N+](=O)[O-])c12
InChIKey: XFUJVOPRWUGGLT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death by measuring ATP level incubated for 48 hrs by ATPlite detection based HTT f1(ATP) assay
Measurement: AC50 = 25120 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.41, ALogP 2.94, HBA 10, HBD 0, PSA 112.52, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(CN3CC(=O)N4CCCCC4C3=O)cc2)c1C
InChIKey: UNEYKQAXCHOBGZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.5, ALogP 3.28, HBA 3, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(Br)cc3)cc12
InChIKey: WDBRRALHYKEUMH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 529.37, ALogP 4.72, HBA 7, HBD 0, PSA 106.78, QED 0.34
Compound (SMILES): O=C(Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1)c1ccccc1
InChIKey: SNBIQFKLMUZFBI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 445.57, ALogP 5.23, HBA 5, HBD 1, PSA 62.3, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1CCc1ccccc1
InChIKey: FQFGPWUWWDFTRF-IBGZPJMESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.51, ALogP 3.83, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4ccc5c(c4)OCO5)ncn3)c2c1
InChIKey: MHOMKWXIZDGSNU-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 388.43, ALogP 4.02, HBA 6, HBD 2, PSA 81.29, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)ncc3cc(F)ccc23)cc1
InChIKey: MMUZIYUYLFUFQO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify antagonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: IC50 = 4765 nM (pChEMBL 5.320000171661377)
Descriptors: MW 344.35, ALogP 5.62, HBA 3, HBD 0, PSA 56.03, QED 0.36
Compound (SMILES): Cc1cccc(OC(=O)c2snnc2C)c1
InChIKey: RFYBIQCLIXPXPT-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 234.28, ALogP 2.37, HBA 5, HBD 0, PSA 52.08, QED 0.59
Compound (SMILES): CC(C)[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: GPRJRVNVRPNYER-XZAWETFMSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 826.99, ALogP 0.42, HBA 10, HBD 11, PSA 294.17, QED 0.08
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O
InChIKey: ABSGAYKPOYYACP-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 514.58, ALogP 4.79, HBA 4, HBD 1, PSA 83.55, QED 0.4
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1cc(=O)c2ccccc2o1
InChIKey: ZADRBNGOFZZDCD-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 459.53, ALogP 4.31, HBA 6, HBD 2, PSA 101.3, QED 0.46
Compound (SMILES): COc1cccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(-c3ccc(C)cc3)[nH]2)c1
InChIKey: BRYBSCUNKIVSLO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 487.58, ALogP 5.56, HBA 6, HBD 2, PSA 85.47, QED 0.33
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: BALSMOJJQKTRPD-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 477.97, ALogP 3.76, HBA 6, HBD 1, PSA 101.62, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)NC3(CCC(C)CC3)C1=O)CC2
InChIKey: KHKISOHORYRTKH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.49, ALogP 2.09, HBA 5, HBD 1, PSA 88.18, QED 0.76
Compound (SMILES): O=C(COC(=O)/C=C/c1ccco1)NC1CCCCC1
InChIKey: BMOHRRQYGWKGIF-CMDGGOBGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.32, ALogP 2.28, HBA 4, HBD 1, PSA 68.54, QED 0.66
Compound (SMILES): Oc1ccc(N=Nc2ccccc2)o1
InChIKey: DCKAMYOOABZMCH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 188.19, ALogP 3.4, HBA 4, HBD 1, PSA 58.09, QED 0.73
Compound (SMILES): CC[C@@H]1CN2C(=O)N(C)c3nc(-c4ccccc4)[nH]c3C2=N1.Cl
InChIKey: JAUSHKIWPLHBCN-RFVHGSKJSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.35, ALogP 2.49, HBA 3, HBD 1, PSA 64.59, QED 0.92
Compound (SMILES): NC(C(=O)O)C(O)c1ccc(O)c(O)c1
InChIKey: QXWYKJLNLSIPIN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 213.19, ALogP -0.46, HBA 5, HBD 5, PSA 124.01, QED 0.43
Compound (SMILES): CCC(=O)Nc1ccc(CC)cc1-c1nc2ccccc2n(CC(=O)c2ccc(OC)cc2)c1=O
InChIKey: JIGRESYFMUQYBQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 469.54, ALogP 4.87, HBA 6, HBD 1, PSA 90.29, QED 0.37
Compound (SMILES): Nc1nc(SCC(=O)c2ccc(Br)cc2)c2nc[nH]c2n1
InChIKey: QCIUQGMYQZLWQV-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.23, ALogP 2.67, HBA 6, HBD 2, PSA 97.55, QED 0.42
Compound (SMILES): O=c1ccc2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2[nH]1
InChIKey: WORMKKBRSSPJDQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.34, ALogP 3.23, HBA 4, HBD 2, PSA 88.26, QED 0.72
Compound (SMILES): CC(=O)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: BGTMUUDAXLQBCJ-MRXNPFEDSA-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 258.37, ALogP 2.53, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): COc1cc(/C=C/c2nc(C#N)c(NC(C)c3ccccc3)o2)cc(OC)c1OC
InChIKey: IEBHLILFKVHTRB-ZHACJKMWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.45, ALogP 4.92, HBA 7, HBD 1, PSA 89.54, QED 0.57
Compound (SMILES): COCC(=O)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1
InChIKey: OQIVKWOYXUUCFD-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.38, ALogP 1.55, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): Cc1ccc(-c2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1
InChIKey: FAPMXZGCVDADHS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 402.46, ALogP 6.18, HBA 5, HBD 0, PSA 56.22, QED 0.35
Compound (SMILES): CCOc1ccc(NC(=O)CN2C(=O)c3ccccc3Sc3ccc(C(=O)OC)cc32)cc1
InChIKey: YTPMFAGKAFRLFB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 462.53, ALogP 4.62, HBA 6, HBD 1, PSA 84.94, QED 0.54
Compound (SMILES): Cc1cc2nc3c(=O)n(C)c(=O)n(C)c3nc2cc1/N=C/N(C)C
InChIKey: JXLHNKRVUZGAGU-CAOOACKPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.36, ALogP 0.71, HBA 7, HBD 0, PSA 85.38, QED 0.39
Compound (SMILES): CCN(CC)CCCn1c(-c2ccccc2)nc2c(N(CCOC)CCOC)nc(C)nc21
InChIKey: UQEVNHDGPHNMHO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.62, ALogP 3.63, HBA 8, HBD 0, PSA 68.54, QED 0.37
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C)nccc12.Cl
InChIKey: VNPLYCKZIUTKJM-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  6960 nM (pChEMBL 5.1570000648498535)
Descriptors: MW 212.25, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): Cn1c(=O)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O
InChIKey: NQVQAXVAYLRDHN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 512.44, ALogP 2.78, HBA 9, HBD 1, PSA 126.28, QED 0.31
Compound (SMILES): COc1ccc(C(=O)CN2C(=O)N(c3cc(C)cc(C)c3)S(=O)(=O)c3ccccc32)cc1
InChIKey: IJPAKJDKQHBVHZ-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 450.52, ALogP 4.33, HBA 5, HBD 0, PSA 83.99, QED 0.54
Compound (SMILES): CC(=O)Oc1cccc(O)c1
InChIKey: ZZPKZRHERLGEKA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 152.15, ALogP 1.32, HBA 3, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3ccccc3)n2)cc1OC
InChIKey: OFXIZINTSOFLAD-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 485.57, ALogP 5.22, HBA 9, HBD 0, PSA 88.09, QED 0.26
Compound (SMILES): Nc1c(-c2ccccc2)ccnc1O
InChIKey: SHOWBJXXDVBOCB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 186.21, ALogP 2.04, HBA 3, HBD 2, PSA 59.14, QED 0.72
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)c1ccccc1S2
InChIKey: GLWYWYFMOQZWFQ-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 484, ALogP 5.08, HBA 4, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1OC
InChIKey: UKTFXPQEMQEVMW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.48, ALogP 3.21, HBA 7, HBD 0, PSA 103.91, QED 0.43
Compound (SMILES): O=C(c1ccco1)N1CCN(Cc2cc(=O)oc3cc(O)ccc23)CC1
InChIKey: QZVFFWRQVYXHHQ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 354.36, ALogP 2.05, HBA 6, HBD 1, PSA 87.13, QED 0.72
Compound (SMILES): CCCN(CCC)c1nc(-c2ccccn2)nc2ccccc12
InChIKey: CUPVITJALNDBTF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.41, ALogP 4.32, HBA 4, HBD 0, PSA 41.91, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCSc1ccccc1
InChIKey: BYUIXCDIRNBWLK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.38, ALogP 3.47, HBA 3, HBD 0, PSA 37.38, QED 0.48
Compound (SMILES): O=C(CSc1nc2ccccc2nc1N1CCCC1)Nc1ccc(Cl)cc1
InChIKey: LYUMTBXPNAKVAC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 398.92, ALogP 4.61, HBA 5, HBD 1, PSA 58.12, QED 0.64
Compound (SMILES): Cc1cc2oc(C(=O)N(Cc3ccc(N(C)C)cc3)Cc3ccco3)c(C)c2cc1Cl
InChIKey: PPUDNSIDHWHEDR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.94, ALogP 6.2, HBA 4, HBD 0, PSA 49.83, QED 0.36
Compound (SMILES): O=C(NC1CCCCC1)c1ccc2c(c1)sc1nc(-c3ccc(F)cc3)cn12
InChIKey: ZJHOHFKFQXKFSC-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 393.49, ALogP 5.42, HBA 4, HBD 1, PSA 46.4, QED 0.51
Compound (SMILES): O=C(O)CCCCCCCCc1cn(CCc2c[nH]c3ccccc23)nn1
InChIKey: ITQJRHAOLXNMPN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.48, ALogP 4.36, HBA 4, HBD 2, PSA 83.8, QED 0.47
Compound (SMILES): CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C.O=S(=O)(O)c1ccc2ccccc2c1
InChIKey: VZPXFHVJUUSVLH-VNJAQMQMSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.48, ALogP 4.28, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccccc1Cl
InChIKey: OZQLNOWNBMHQNF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.78, ALogP 5.54, HBA 3, HBD 1, PSA 55.13, QED 0.52
Compound (SMILES): O=C1CCCC2=C1C1(CCCC1)N=C(Nc1nc3cc(-c4ccccc4)ccc3o1)N2
InChIKey: GCGNFYVCXLTUEU-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK): probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1868, 2114, 1379 ]
Measurement: Potency = 37547.1 nM (pChEMBL 4.420000076293945)
Descriptors: MW 412.49, ALogP 5.19, HBA 6, HBD 2, PSA 79.52, QED 0.61
Compound (SMILES): Cc1cc(C)c(NC(=O)CCCn2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)c(C)c1
InChIKey: LFHALYAEYWIGTQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 442.56, ALogP 5.15, HBA 5, HBD 1, PSA 68.92, QED 0.45
Compound (SMILES): CC1CCC2(CC1)N=C(c1ccccc1)C(=O)N2CC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: AVZWBQWRTKJWDG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.91, ALogP 4.66, HBA 3, HBD 1, PSA 61.77, QED 0.77
Compound (SMILES): CCCCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1
InChIKey: ZRMLYBGWEWXDIU-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 406.53, ALogP 5.37, HBA 4, HBD 0, PSA 45.92, QED 0.42
Compound (SMILES): COc1ccc2c(c1)C(=O)[C@@H](OC(=O)Nc1ccc(C)c(Br)c1)[C@H](c1ccc(OC)c(Br)c1)O2
InChIKey: TWBGTXGPNYNOOQ-BJKOFHAPSA-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 591.25, ALogP 6.47, HBA 6, HBD 1, PSA 83.09, QED 0.37
Compound (SMILES): CC(C)(C)c1nc(-c2ccccc2)nc2c1OCCC2
InChIKey: RDXALFGZMKKFLD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.36, ALogP 3.77, HBA 3, HBD 0, PSA 35.01, QED 0.79
Compound (SMILES): COC(=O)N1CCC2(CCCN(Cc3ccccc3OC)C2)CC1
InChIKey: PAJSQIJTMBSDHL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.44, ALogP 3.14, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): CCCCC(=O)Oc1ccc2oc(-c3ccc(OC)cc3)cc(=O)c2c1
InChIKey: KCQITLRGFOWZNZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.39, ALogP 4.56, HBA 5, HBD 0, PSA 65.74, QED 0.48
Compound (SMILES): CCc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc4c(ccn4C)c3)C2)cc1
InChIKey: BHQMIXHYLJULCB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.58, ALogP 3.46, HBA 4, HBD 1, PSA 71.41, QED 0.64
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(C)c3n2)CC1
InChIKey: SXZYGUZLOGCBGW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.84, ALogP 1.8, HBA 7, HBD 0, PSA 67.15, QED 0.68
Compound (SMILES): CN1C[C@@H](CS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21.Cl
InChIKey: DIARSCKDUPURKJ-UWQWILQWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.51, ALogP 2.03, HBA 4, HBD 0, PSA 45.55, QED 0.84
Compound (SMILES): Cc1ccc(C(C)C)c(OCCSc2nc3ccccc3n2CC(O)CO)c1
InChIKey: ITHIRNVMXXGEOM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.54, ALogP 3.99, HBA 6, HBD 2, PSA 67.51, QED 0.42
Compound (SMILES): COc1cc(CN2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)cc(OC)c1OC
InChIKey: KWLDSUMKXHXSHP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 477.57, ALogP 2.18, HBA 10, HBD 0, PSA 88.97, QED 0.5
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)NCc1ccc(F)cc1)OCC(=O)N2
InChIKey: LBMWTYXRXRZRKY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.37, ALogP 1.94, HBA 4, HBD 2, PSA 84.5, QED 0.88
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccc(F)cc3)no2)cc1
InChIKey: KKDKSIFHTZRRAF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 326.33, ALogP 3.42, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCCCc3ccccc3)CC2)c2ccccc2O1
InChIKey: VFYNNAXVFDGLMO-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 435.57, ALogP 4.25, HBA 3, HBD 1, PSA 61.88, QED 0.69
Compound (SMILES): CN(C)c1ccc(C#Cc2ccc3cc(CCCO)oc(=O)c3c2)cc1
InChIKey: LLUAAXCTJQDLLD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.41, ALogP 3.18, HBA 4, HBD 1, PSA 53.68, QED 0.74
Compound (SMILES): COC(=O)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3ccncc32)cc1
InChIKey: URCCRYDIJWXTNL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.47, ALogP 4.7, HBA 6, HBD 0, PSA 57.01, QED 0.34
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(CSCc3c(F)cccc3Cl)o2)cc1
InChIKey: CVSCPORBSYIUAH-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.91, ALogP 5.74, HBA 3, HBD 1, PSA 42.24, QED 0.55
Compound (SMILES): CCc1ccc(CNC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)cc1
InChIKey: KPPDGGDDEOCDSA-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 421.88, ALogP 4.37, HBA 4, HBD 1, PSA 71.53, QED 0.66