lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: PCZOHLXUXFIOCF-SGFUJYLFSA-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 404.55, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)cc1
InChIKey: NCZKRUFQHZWTNY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.46, ALogP 4.35, HBA 4, HBD 0, PSA 63.41, QED 0.67
Compound (SMILES): C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCC/N=C/N)C[C@@H]12
InChIKey: ZSKVGTPCRGIANV-ZKWXMUAHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.35, ALogP -0.39, HBA 5, HBD 3, PSA 116.22, QED 0.27
Compound (SMILES): N#Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N
InChIKey: CYUBTUZKTQQLEF-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 438.43, ALogP 5.24, HBA 5, HBD 1, PSA 89.57, QED 0.55
Compound (SMILES): COc1ccc(CCN(C)C(=O)COC(=O)/C=C/c2ccc(C)o2)cc1OC
InChIKey: NCHKMOKNCYNLCJ-CSKARUKUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.43, ALogP 2.86, HBA 6, HBD 0, PSA 78.21, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCCCC2CCN2CCCCC2)cc1
InChIKey: KJBNPDHVQMIBAD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.55, ALogP 4.85, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): COc1ccccc1CNC(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O
InChIKey: FDDZENPCVDVEDJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.47, ALogP 2.16, HBA 5, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): O=C1C[C@H](c2ccc(-c3ccccc3)cc2)N1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: CCXXYASQYRRJQJ-LJQANCHMSA-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 408.44, ALogP 3.92, HBA 5, HBD 0, PSA 97.59, QED 0.36
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(-c4ccccc4)c3n2)CC1
InChIKey: AIFJFSSAFFWSLK-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 398.47, ALogP 2.59, HBA 7, HBD 0, PSA 67.15, QED 0.53
Compound (SMILES): CC(=O)N1CCOc2cc(S(=O)(=O)Nc3c(C)cccc3C(C)C)c(Cl)cc21
InChIKey: BMLDOOACUJEMSS-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 = 100 nM (pChEMBL 7)
Descriptors: MW 422.93, ALogP 4.32, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): Cc1ccc(-n2ccnc(NCCc3ccc(S(N)(=O)=O)cc3)c2=O)cc1C
InChIKey: ZVCDZOXHYMNAPE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.49, ALogP 2.15, HBA 6, HBD 2, PSA 107.08, QED 0.66
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: CFGONZUBDDULTO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.85, ALogP 4.89, HBA 3, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): CCS(=O)(=O)c1ncc(N(Cc2ccco2)Cc2ccccc2F)c(C(=O)Nc2cccc(Cl)c2)n1
InChIKey: OHNSEVZFYIKRGX-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 528.99, ALogP 5.11, HBA 7, HBD 1, PSA 105.4, QED 0.3
Compound (SMILES): Cc1ccc2nc(N3CCN(c4cccc(C)c4C)CC3)c3nncn3c2c1
InChIKey: VMBZFRSCMGIIFJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.48, ALogP 3.53, HBA 6, HBD 0, PSA 49.56, QED 0.54
Compound (SMILES): CCCCc1nc2c(c3c1C[C@H](C)OC3)CN(C(=O)Nc1cccc(C#N)c1)CC2
InChIKey: PMHWGZSLQHQEOV-INIZCTEOSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 404.51, ALogP 4.35, HBA 4, HBD 1, PSA 78.25, QED 0.82
Compound (SMILES): CCC(=O)N1c2ccccc2CC1C(=O)NCc1ccccc1C
InChIKey: WJIVITYQJZIOCB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.41, ALogP 2.98, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): O=C(CCC(=O)N1CCOc2ccccc21)Nc1cc(F)ccc1F
InChIKey: JEBCTJMJWOHUDG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.33, ALogP 3.11, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3ccccc3n2)cc1
InChIKey: VBRPVWHJICNLLK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 505.54, ALogP 6.28, HBA 4, HBD 0, PSA 45.67, QED 0.32
Compound (SMILES): COc1ccc(Nc2ncnc3onc(C)c23)c(OC)c1
InChIKey: MDUSCCXIBYRXRU-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 286.29, ALogP 2.69, HBA 7, HBD 1, PSA 82.3, QED 0.79
Compound (SMILES): COc1cccc(CNC(=O)COC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)c1
InChIKey: COOYMHBLQUZDNF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.09, ALogP 4.18, HBA 5, HBD 1, PSA 77.52, QED 0.54
Compound (SMILES): COC(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIKey: XDOXZFXJIASILF-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of Matrix Metalloprotease-13 (MMP-13). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1931, AID570, AID734, AID735, AID769] Panel member name: MMP-8 [IC50 Assay]
Measurement: IC50 > 39840 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.38, ALogP 2.34, HBA 5, HBD 1, PSA 72.05, QED 0.53
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(Cn2c(SCc3ccccc3F)nc3cccnc32)cc1
InChIKey: WQGHEDYNRRVDEF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 496.61, ALogP 5.88, HBA 5, HBD 1, PSA 59.81, QED 0.26
Compound (SMILES): Cc1ccc(CNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1
InChIKey: BZKJBPGGCRZFPS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 423.9, ALogP 3.06, HBA 7, HBD 1, PSA 73.85, QED 0.54
Compound (SMILES): OC1=C2C(=Nc3ccccc3SC2c2c(F)cccc2Cl)c2ccccc21
InChIKey: DXNKQNFJLQFZGS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 393.87, ALogP 6.73, HBA 3, HBD 1, PSA 32.59, QED 0.5
Compound (SMILES): Cc1c2cnn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c(C)n1Cc1ccccc1Cl
InChIKey: GXTBWGFHXOBUTF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.9, ALogP 5.17, HBA 5, HBD 1, PSA 68.92, QED 0.42
Compound (SMILES): Cc1cc(C)c2oc(C(=O)Nc3c(C(=O)c4ccc(F)cc4)oc4ccccc34)cc(=O)c2c1
InChIKey: WUWHLBARWRYKNA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.44, ALogP 5.78, HBA 5, HBD 1, PSA 89.52, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)CCc2nc(C3=CCN(Cc4cccc(C)c4)CC3)no2)c(OC)c1
InChIKey: CWLBANDJPKAGAO-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 462.55, ALogP 4.26, HBA 7, HBD 1, PSA 89.72, QED 0.51
Compound (SMILES): CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccccc1-c1nc2ccccc2s1
InChIKey: ODMMPCAVNWTDNG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 470.38, ALogP 5.98, HBA 4, HBD 1, PSA 62.3, QED 0.39
Compound (SMILES): O=c1oc2ccccc2c(O)c1C(c1ccccc1O)c1c(O)c2ccccc2oc1=O
InChIKey: ORNXNKHIVJLHEW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 428.4, ALogP 4.2, HBA 7, HBD 3, PSA 121.11, QED 0.37
Compound (SMILES): COc1cccc(CN2CC(C(=O)NCc3ccc(C)o3)CCC2=O)c1
InChIKey: UZDRZUUTESZDQS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 356.42, ALogP 2.65, HBA 4, HBD 1, PSA 71.78, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Br)cc1F)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1
InChIKey: MUZAIWQBRUPDTN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 485.65, ALogP 5.43, HBA 5, HBD 1, PSA 72.43, QED 0.39
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1ccc(NN=Cc2ccccc2F)c([N+](=O)[O-])c1
InChIKey: OTRJEGJIBJRFQN-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 19020 nM (pChEMBL 4.71999979019165)
Descriptors: MW 458.43, ALogP 3.68, HBA 7, HBD 3, PSA 151, QED 0.26
Compound (SMILES): Cc1nn(C(C)(C)C)c(OC(=O)c2cccc(F)c2)c1Sc1ccccc1
InChIKey: RNJKCERVBHRMJB-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 384.48, ALogP 5.46, HBA 5, HBD 0, PSA 44.12, QED 0.56
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cc(C3CC3)nc3ccccc23)c(=O)n(C)c1=O
InChIKey: OPRYGESYLWZJDH-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 408.41, ALogP 1.13, HBA 9, HBD 1, PSA 126.28, QED 0.5
Compound (SMILES): Cc1ccc(Cn2c(=O)n(CCCCC(=O)NCCc3ccc(Cl)cc3)c(=O)c3ccccc32)cc1
InChIKey: PZRGLIXOTUVIBJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 504.03, ALogP 4.7, HBA 5, HBD 1, PSA 73.1, QED 0.32
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: IYUHSRGMAHYMJS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8306 nM (pChEMBL 5.079999923706055)
Descriptors: MW 462.91, ALogP 5.04, HBA 4, HBD 1, PSA 67.23, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c4c(sc32)CCCC4)c1
InChIKey: OWWGKYLANISXRV-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 461.54, ALogP 3.74, HBA 7, HBD 1, PSA 82.33, QED 0.49
Compound (SMILES): CCn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)Nc2ccc(NC(C)=O)cc2)c1=O
InChIKey: AXCZVRSAWMUTKF-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 452.51, ALogP 4.81, HBA 5, HBD 2, PSA 93.09, QED 0.44
Compound (SMILES): O=C(Nc1ccc(F)cc1)C(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: LNHIEYLABBPNKJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT1 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1263 (Confirmation screen (STAT1, 3X%INH)), 920 (Primary screen (STAT1, 1X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1310 (Counterscreen (STAT3, 3X%INH)), 1396 (Counterscreen (STAT3, 3X%INH))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 453.54, ALogP 3.51, HBA 4, HBD 1, PSA 69.72, QED 0.62
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(-c3nc4cc(NC(=O)c5ccc(C(=O)OC)cc5)ccc4o3)cc2)cc1
InChIKey: PMHIVEGTIGDIAT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 549.54, ALogP 5.57, HBA 8, HBD 2, PSA 136.83, QED 0.25
Compound (SMILES): CCOC(=O)c1cnc2ccccc2c1Nc1cccc(OC)c1
InChIKey: RQMSMJIXBSVDSR-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 322.36, ALogP 4.16, HBA 5, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): COC(=O)[C@@]1(C)C[C@@H]1[C@@H](NC(=O)[C@@]1(C)C[C@@H]1[C@@H](NC(=O)[C@@]1(C)C[C@@H]1[C@@H](NC(=O)[C@@]1(C)C[C@@H]1[C@@H](NC(=O)OCc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: OMJYTMDFOMSREM-JBFVSBITSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 915.14, ALogP 9.5, HBA 7, HBD 4, PSA 151.93, QED 0.06
Compound (SMILES): COc1ccc(CNC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)c(OC)c1
InChIKey: ASGXDGLKIKVVFE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 480.57, ALogP 2.38, HBA 9, HBD 1, PSA 103.63, QED 0.5
Compound (SMILES): CCc1nc2cccnc2n1-c1ccc(CC(=O)Nc2ccc(C)cc2)cc1
InChIKey: NIDMFHKPCIQUTE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.46, ALogP 4.47, HBA 4, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): CCNC(=O)c1cnc2c(-c3ccccc3)c(C)nn2c1C
InChIKey: NFXJPZGSRKEDOV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.36, ALogP 2.76, HBA 4, HBD 1, PSA 59.29, QED 0.81
Compound (SMILES): CCN1CCN(Cc2nnc(-c3ccccc3)o2)CC1
InChIKey: YVELLIIQHDVYRJ-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 272.35, ALogP 1.87, HBA 5, HBD 0, PSA 45.4, QED 0.85
Compound (SMILES): Cc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: FLSDHBCPSJYIRP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 273.31, ALogP 2.52, HBA 3, HBD 0, PSA 55.73, QED 0.8
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ncoc1-c1ccco1
InChIKey: UQPVEWYUHPMVNQ-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 312.28, ALogP 2.97, HBA 6, HBD 1, PSA 94.57, QED 0.74
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CN(C)C(=O)Nc1ccc(Cl)cc1)n2C
InChIKey: YJNPWGUGNMNNPC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.99, ALogP 3.92, HBA 5, HBD 1, PSA 87.54, QED 0.57
Compound (SMILES): COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@H]4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(C)C(O)C(O)C2O)cc1
InChIKey: TZJALUIVHRYQQB-SAUVUMBASA-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 676.67, ALogP 0.07, HBA 15, HBD 8, PSA 238.2, QED 0.14
Compound (SMILES): CCc1ccc(NC(=O)c2sc(-n3nc(C)c(Cc4ccc(OC)cc4)c3C)nc2C)cc1
InChIKey: OSVJBJOJHWRCCA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 460.6, ALogP 5.67, HBA 6, HBD 1, PSA 69.04, QED 0.39
Compound (SMILES): c1ccc(-c2cncnc2)cc1
InChIKey: LVXOXXGCJHYEOS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 156.19, ALogP 2.14, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2nc(SCc3ccccc3F)ncc2Cl)cc1
InChIKey: BCPDPJKMARZQJI-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 480.97, ALogP 3.18, HBA 6, HBD 2, PSA 115.04, QED 0.38
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CC3)sc2n1
InChIKey: HBUOGBNTTMKJCC-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 460.52, ALogP 3.95, HBA 8, HBD 1, PSA 102.66, QED 0.44
Compound (SMILES): CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-LGVQOGFTSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): COc1cccc(-c2cnc(NCc3ccccc3Cl)n2C)c1
InChIKey: KEXCJFCOJYTHOM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.82, ALogP 4.36, HBA 4, HBD 1, PSA 39.08, QED 0.76
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCC4)nn3)cc2)c(C)cc1Cl
InChIKey: YVXPARPYTZHMDO-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 457, ALogP 5.2, HBA 5, HBD 1, PSA 75.19, QED 0.57
Compound (SMILES): O=C(Nc1c(C(=O)c2ccccc2)oc2ccccc12)c1ccc(F)cc1
InChIKey: QDUUJDVJEUOTKE-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 359.36, ALogP 5.06, HBA 3, HBD 1, PSA 59.31, QED 0.52
Compound (SMILES): Nc1nccnc1C(=O)OCC(=O)c1ccc[nH]1
InChIKey: IRISBUYFCKGJPK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 246.23, ALogP 0.43, HBA 6, HBD 2, PSA 110.96, QED 0.6
Compound (SMILES): Cl.O=C(CCS(=O)(=O)c1ccccc1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1
InChIKey: AWDQAUAKDXHNLS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 491.61, ALogP 3.35, HBA 7, HBD 0, PSA 79.81, QED 0.46
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1cccs1)c1ccc(C(F)(F)F)cc1
InChIKey: FSDOAOAVZVMAGE-CMCURQENSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.46, ALogP 6.06, HBA 2, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)c1
InChIKey: ROZYGMMGJJSSJI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.51, ALogP 2.1, HBA 5, HBD 2, PSA 98.82, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(C)c(C)c3)c(=O)c3cc(OC)c(OC)cc32)cc1
InChIKey: BCWUAGNFZNTXBX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 514.58, ALogP 4.9, HBA 7, HBD 1, PSA 95.86, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2-c2ccccc2C(=O)O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: YHWJMDKQSUONFP-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 442.54, ALogP 6.97, HBA 1, HBD 1, PSA 41.18, QED 0.3
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCC2CC2)=N[C@H]1c1ccc(Br)cc1
InChIKey: IDDZHJOTLXVJEM-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.4, ALogP 4.81, HBA 5, HBD 1, PSA 53.93, QED 0.62
Compound (SMILES): COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)cc(OC)c1OC
InChIKey: SHVDMSRAVLVQPX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 451.46, ALogP 3.42, HBA 9, HBD 0, PSA 103.99, QED 0.45
Compound (SMILES): COc1ccc2oc(C(=O)N3CCCc4ccccc43)c(C)c2c1
InChIKey: CWOAXQODINEVAR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.38, ALogP 4.34, HBA 3, HBD 0, PSA 42.68, QED 0.7
Compound (SMILES): C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\O[C@@H](C)CN1CCCc2nc(C)c(C)cc21
InChIKey: CWWWDOXXCMHMKO-BMPDOFJVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 463.67, ALogP 5.48, HBA 6, HBD 0, PSA 53.85, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)CC1
InChIKey: MZWVRATZBBBRPN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 514.6, ALogP 1.55, HBA 7, HBD 0, PSA 99.7, QED 0.58
Compound (SMILES): Cc1ccc(CNC(=O)CSc2nc(=O)[nH]c3c2CCCC3)cc1
InChIKey: CTHXHVVLYZTXTQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 343.45, ALogP 2.37, HBA 4, HBD 2, PSA 74.85, QED 0.65
Compound (SMILES): Cc1ccc(C)c(NC(=O)CN2CCSc3ccc(S(=O)(=O)N4CCCC4)cc32)c1
InChIKey: DKOICRTYTAXPSR-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 445.61, ALogP 3.64, HBA 5, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)CSc2cn(CCNC(=O)c3c(F)cccc3F)c3ccccc23)cc1
InChIKey: UUSKLZIQEHHROS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 495.55, ALogP 5.09, HBA 5, HBD 2, PSA 72.36, QED 0.32
Compound (SMILES): CCOc1ccc(OCC)c(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)C(C)C3)c1
InChIKey: LPNGIZJTUXILGO-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 497.41, ALogP 4.34, HBA 5, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): Cc1ccc(-n2nc(CO)c(C(=O)NCCC(C)C)n2)cc1C
InChIKey: VVHNKSRNQWLEDP-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 316.41, ALogP 2.15, HBA 5, HBD 2, PSA 80.04, QED 0.86
Compound (SMILES): COc1ccc(CCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)cc1OC
InChIKey: XKWWBPJMNJPVEU-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 427.53, ALogP 3.09, HBA 7, HBD 1, PSA 82.45, QED 0.65
Compound (SMILES): Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC(C)c3ccccc3)=C2)cc1
InChIKey: SFUUNGFMVNEYPD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.47, ALogP 2.74, HBA 3, HBD 1, PSA 78.84, QED 0.88
Compound (SMILES): COc1cccc(-c2nc(NCc3ccccc3OC)c3ccccc3n2)c1
InChIKey: OSGUEGDQTDXPKW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.44, ALogP 4.93, HBA 5, HBD 1, PSA 56.27, QED 0.52
Compound (SMILES): CCN(C(=O)Cn1c(=O)n(CC2CCC(C(=O)NC)CC2)c(=O)c2sccc21)c1ccccc1
InChIKey: XKECJMZRPKTXTG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 482.61, ALogP 2.83, HBA 7, HBD 1, PSA 93.41, QED 0.56