lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: WEUCDJCFJHYFRL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.86, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): COc1ccc(CCNc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)cc1OC
InChIKey: RCIDJPSFTAJACK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.46, ALogP 4.85, HBA 7, HBD 1, PSA 74.73, QED 0.49
Compound (SMILES): COc1cccc(-c2cncnc2NCCc2cnc[nH]2)c1
InChIKey: ITGVOESUZRFQRF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 295.35, ALogP 2.53, HBA 5, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: IHCABVWHTMIFBR-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 491.03, ALogP 4.45, HBA 5, HBD 1, PSA 75.71, QED 0.34
Compound (SMILES): COc1ccc(OC2C=CC(c3ccccc3)OC2CO)c(C(C)(C)C)c1
InChIKey: LVONHWRLBWQDCP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 368.47, ALogP 4.43, HBA 4, HBD 1, PSA 47.92, QED 0.79
Compound (SMILES): CCc1ccc(C(=O)NNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIKey: BYGJUNBNPGCLSP-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 358.4, ALogP 0.87, HBA 4, HBD 3, PSA 107.61, QED 0.55
Compound (SMILES): CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1
InChIKey: GZYALCAOVVSRPA-BOCHCHAHSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 689.9, ALogP 2.35, HBA 6, HBD 2, PSA 129.37, QED 0.33
Compound (SMILES): CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(Br)ccc21
InChIKey: PYLZZUKEROSVGY-XDOYNYLZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.44, ALogP 4.01, HBA 5, HBD 0, PSA 71.74, QED 0.55
Compound (SMILES): Cc1cccc(-c2noc(CNC(=O)c3ccc(C)cc3C)n2)c1
InChIKey: LGURELVSZVWTPR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 3.59, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCCc1nnc(NC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)s1
InChIKey: GLQHFVQPTYWKET-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.41, ALogP 3.47, HBA 6, HBD 1, PSA 85.09, QED 0.78
Compound (SMILES): COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1cccc(OC)c1
InChIKey: RCRYMPJEKXEAPU-YUXAGFNASA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 550.4, ALogP 4.23, HBA 8, HBD 1, PSA 109.39, QED 0.51
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2
InChIKey: ICZDKWXEIJFTRK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 357.76, ALogP 3.99, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): COc1cccc2[nH]c(C(=O)NCc3ccc4c(c3)CCN4C(=O)c3ccc(F)cc3)cc12
InChIKey: UVPLYERTIOGLCA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.48, ALogP 4.45, HBA 3, HBD 2, PSA 74.43, QED 0.48
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccccc4F)ncn3n2)cc1
InChIKey: MPZITILWYQTRIT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 407.41, ALogP 2.02, HBA 7, HBD 1, PSA 90.52, QED 0.53
Compound (SMILES): COc1ccc(N2CC(c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)CC2=O)cc1Cl
InChIKey: ARDPZPLOODNVOT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.89, ALogP 3.94, HBA 8, HBD 0, PSA 96.15, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: JCQLYHFGKNRPGE-WJONTELPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 342.3, ALogP -5.4, HBA 11, HBD 8, PSA 189.53, QED 0.24
Compound (SMILES): CSc1cccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)c1
InChIKey: ZDTDBUDLJYYBIS-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 410.5, ALogP 2.19, HBA 7, HBD 3, PSA 114.93, QED 0.49
Compound (SMILES): CCCn1c(SCc2nc(-c3ccccc3C)no2)nnc1-c1ccc(Cl)cc1
InChIKey: QPFGXPYOWFMWAD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 425.95, ALogP 5.66, HBA 7, HBD 0, PSA 69.63, QED 0.36
Compound (SMILES): CC1CCN(c2ncnc3c2cnn3-c2ccc(F)cc2)CC1
InChIKey: XPLLUAWBMFUUSN-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 311.36, ALogP 3.19, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): Cc1cccn2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(Br)o3)nc12
InChIKey: APODFDCRPDMCGI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 426.27, ALogP 5.18, HBA 6, HBD 1, PSA 60.93, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)C(=O)OC(C(=O)Nc1ncc(Cc3ccc(Cl)cc3)s1)C2
InChIKey: VODCBPFMNASCOT-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 412.9, ALogP 4.42, HBA 5, HBD 1, PSA 68.29, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc3nc(C)cc(Nc4ccccc4O)n3n2)cc1
InChIKey: ZCOSPHPERFSEQD-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.38, ALogP 3.86, HBA 6, HBD 2, PSA 75.34, QED 0.56
Compound (SMILES): O=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1ccc([N+](=O)[O-])s1
InChIKey: FODSSOUUELKEJI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.36, ALogP 2.45, HBA 7, HBD 0, PSA 102.11, QED 0.46
Compound (SMILES): CCc1ccc(C(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: JNFIJTYTEKFJSR-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 431.51, ALogP 2.7, HBA 6, HBD 0, PSA 89.98, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)CCn2cnc3onc(-c4ccc(F)cc4)c3c2=O)cc1OC
InChIKey: FFXRUXAQZXNMEM-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 438.42, ALogP 3.24, HBA 8, HBD 1, PSA 108.48, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)CN(C)C(=O)CCN2C(=O)C3CC=CCC3C2=O)c1
InChIKey: CSBDXUXUEXNBBO-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 399.45, ALogP 1.43, HBA 5, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)on1
InChIKey: JSSIXOQKYVLBTK-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 319.79, ALogP 2.91, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): CCOC(=O)C1(C)C=C(Nc2cccc(C)c2)C(=O)N1c1ccccc1
InChIKey: AGCHHRXANXKBCL-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 350.42, ALogP 3.66, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cnn(-c2ccccc2)n1
InChIKey: NKGIUWRLYDKPTB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.32, ALogP 2.29, HBA 6, HBD 1, PSA 78.27, QED 0.8
Compound (SMILES): Cc1ccc(CCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: QKLHXXCONFFXOC-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 441.55, ALogP 3.46, HBA 5, HBD 1, PSA 92.51, QED 0.58
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)sc1CCNC(=O)c1ccccc1
InChIKey: IXLPYSDBWHVBHX-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 340.42, ALogP 4.23, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CN1CCc2nc3sc(C(=O)Nc4cccc(C#N)c4)c(N)c3cc2C1
InChIKey: PXFSGGNWQFIKOK-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human leukocyte MPO chlorinating activity using hydrogen peroxide as substrate preincubated for 15 mins followed by substrate addition and measured after 8 mins
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 363.45, ALogP 2.99, HBA 6, HBD 2, PSA 95.04, QED 0.73
Compound (SMILES): Cc1ccc(Cl)cc1-n1nnc(-c2nc(-c3ccc4c(c3)OCO4)no2)c1C
InChIKey: GSFIWVWIXZWLCG-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 395.81, ALogP 3.98, HBA 8, HBD 0, PSA 88.09, QED 0.52
Compound (SMILES): COc1cc(Cl)c(NC(=O)C(NS(=O)(=O)c2cccs2)C(C)C)c(OC)c1
InChIKey: KIZUHZOIQJDITQ-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 432.95, ALogP 3.36, HBA 6, HBD 2, PSA 93.73, QED 0.67
Compound (SMILES): O=C1c2ccccc2N/C(=C\N2CCOCC2)N1Cc1nc(-c2ccc(F)c(F)c2)cs1
InChIKey: HQURWIRGJRNHHN-CIAFOILYSA-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 = 16622 nM (pChEMBL 4.78000020980835)
Descriptors: MW 454.5, ALogP 4.29, HBA 6, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): O=C(OCc1cccc(C(F)(F)F)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: FVLPDXZCQILJAJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 410.35, ALogP 3.81, HBA 6, HBD 0, PSA 81.91, QED 0.42
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)CC2)cc1
InChIKey: ALULRNOYMCEDEB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 483.57, ALogP 3.84, HBA 6, HBD 1, PSA 81.39, QED 0.43
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccccc3)N(C)C)c2)cc1
InChIKey: PGMDWBTVIQYXDF-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  4427.65 nM (pChEMBL 5.354000091552734)
Descriptors: MW 467.59, ALogP 3.92, HBA 5, HBD 2, PSA 87.74, QED 0.47
Compound (SMILES): NS(=O)(=O)OCCCc1ccc(C(F)(F)F)cc1
InChIKey: LYAGJHTWKJXDOI-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 283.27, ALogP 1.86, HBA 3, HBD 1, PSA 69.39, QED 0.84
Compound (SMILES): COc1ccc(-c2cn3nc(N4CCC(C(=O)NCc5cccc(Cl)c5)CC4)sc3n2)cc1
InChIKey: XRNLLZAXGABBJA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 482.01, ALogP 4.65, HBA 7, HBD 1, PSA 71.76, QED 0.43
Compound (SMILES): Cc1sc2nc(CSC(C)C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)nc(O)c2c1C
InChIKey: RTVHPKZBYWVSQJ-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 486.04, ALogP 4.33, HBA 8, HBD 2, PSA 109.25, QED 0.53
Compound (SMILES): Cc1ccccc1/C=C/C(=O)c1ccc([N+](=O)[O-])o1
InChIKey: VDSCLTOCMXBRKP-VOTSOKGWSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 257.25, ALogP 3.39, HBA 4, HBD 0, PSA 73.35, QED 0.36
Compound (SMILES): CCC(Cn1nnc2ccccc2c1=O)NC(=O)Nc1cc(OC)cc(OC)c1
InChIKey: YQOJPKLTSXEALR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.44, ALogP 2.41, HBA 7, HBD 2, PSA 107.37, QED 0.63
Compound (SMILES): COc1ccccc1-c1nc(N2CCN(C)CC2)c2ccccc2n1
InChIKey: WHXVCRCGEXFWOP-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 334.42, ALogP 3.06, HBA 5, HBD 0, PSA 41.49, QED 0.74
Compound (SMILES): COc1ccc(-c2noc(COc3ccc(Br)cc3C)n2)cc1OC
InChIKey: OPPJDRMBZGQYNQ-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 405.25, ALogP 4.4, HBA 6, HBD 0, PSA 66.61, QED 0.61
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1
InChIKey: MAEMHBBMTBOQHO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.39, ALogP 2.58, HBA 7, HBD 1, PSA 82.57, QED 0.92
Compound (SMILES): NC(=O)Nc1ccc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1
InChIKey: RTPKTZBKVIJOTH-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 353.38, ALogP 1.92, HBA 4, HBD 2, PSA 101.73, QED 0.82
Compound (SMILES): Cl.O=C(CCS(=O)(=O)c1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1
InChIKey: XBFLNGSIHPIDJW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 473.62, ALogP 3.22, HBA 7, HBD 0, PSA 79.81, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3ccccc32)c1C
InChIKey: RJNHPJOLJWIREA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 383.45, ALogP 4.32, HBA 4, HBD 1, PSA 63.99, QED 0.57
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cc2coc3cc(C)cc(C)c23)c1
InChIKey: KYKOCLIRCSDHEH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.39, ALogP 4.85, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3c(C)noc3C)sc2C)cc1
InChIKey: PSEATYBKAALFKR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.41, ALogP 3.98, HBA 6, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): CCN1CCN(c2ncc3c(n2)CCN(Cc2ccc(C)s2)C3)CC1
InChIKey: CWPAESITHANDLQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 357.53, ALogP 2.55, HBA 6, HBD 0, PSA 35.5, QED 0.84
Compound (SMILES): CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2ccccc2F)nc1C
InChIKey: VNOWHXSTWFSUCH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 478.5, ALogP 4.93, HBA 7, HBD 0, PSA 89.71, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c(OC)c1
InChIKey: ACWVUVIRXSVEKE-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.54, ALogP 2.58, HBA 6, HBD 2, PSA 117.8, QED 0.57
Compound (SMILES): CCCCc1nn2c(=O)cc(COC(=O)C3CCCCC3)nc2s1
InChIKey: MVIDJBANUKMQDN-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 349.46, ALogP 3.12, HBA 7, HBD 0, PSA 73.56, QED 0.75
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NCc1ccco1
InChIKey: IGHCCWFYVYDECY-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 410.43, ALogP 3.07, HBA 7, HBD 2, PSA 97.12, QED 0.46
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)OCc1cc2ccccc2n1S(=O)(=O)c1ccccc1
InChIKey: GANDNYSKIOQIIQ-TUYDOOLMSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3328 nM (pChEMBL 5.480000019073486)
Descriptors: MW 619.72, ALogP 3.55, HBA 9, HBD 1, PSA 124.01, QED 0.22
Compound (SMILES): N#CCCn1c(=O)c(-c2cccs2)nc2cnc(OCc3ccccc3)nc21
InChIKey: GLHTZJIOQVNEDB-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.44, ALogP 3.41, HBA 8, HBD 0, PSA 93.69, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(OC)c1
InChIKey: GYQXFGXNHPKJIN-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 467.47, ALogP 5.28, HBA 7, HBD 1, PSA 86.48, QED 0.26
Compound (SMILES): OCCN(CCCn1c(-c2ccncc2)nc2ccccc21)c1nc(CN2CCCCC2)cs1
InChIKey: HIWQSBVZHXCGJR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.65, ALogP 4.43, HBA 8, HBD 1, PSA 70.31, QED 0.37
Compound (SMILES): COc1cc2c(=O)c(C(=O)c3ccc(F)cc3)cn(Cc3cccc(F)c3)c2cc1OC
InChIKey: RGJKKBZGHPDYBO-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 435.43, ALogP 4.58, HBA 5, HBD 0, PSA 57.53, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1
InChIKey: TWWZXGJRLXUYAO-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 421.5, ALogP 3.86, HBA 4, HBD 2, PSA 95.58, QED 0.74
Compound (SMILES): O=C(CCNC(=O)c1ccccc1Cl)NCc1ccncc1
InChIKey: BOQJCGVHLNDVIE-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 317.78, ALogP 2.17, HBA 3, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCCc3ccccc3)c2=O)c(OC)c1
InChIKey: YMGDRKONKPRJKA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 459.5, ALogP 2.53, HBA 7, HBD 1, PSA 91.56, QED 0.44
Compound (SMILES): O=C(OCC(=O)c1ccc[nH]1)c1ccc(Cl)nc1
InChIKey: FCQBOJFSCBPKRY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.67, ALogP 2.1, HBA 4, HBD 1, PSA 72.05, QED 0.52
Compound (SMILES): N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCCC2=O)cc1
InChIKey: LYVWJLLIGBMEHI-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 329.31, ALogP 0.84, HBA 6, HBD 1, PSA 116.57, QED 0.8
Compound (SMILES): COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)NC2CCC(O)CC2)cc1
InChIKey: HYXYCJATCHYXTG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 418.52, ALogP 2.21, HBA 5, HBD 3, PSA 104.73, QED 0.64
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)c1nsc2ccccc12
InChIKey: IXKXPBSLOPGZOL-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 460.53, ALogP 4.65, HBA 5, HBD 1, PSA 65.54, QED 0.48
Compound (SMILES): CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2ccccc2)=NO3)c(NC(=O)c2cccc(OC)c2)c1
InChIKey: DICMUYVBCHLFAD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 526.64, ALogP 5.25, HBA 6, HBD 2, PSA 92.26, QED 0.42
Compound (SMILES): Fc1ccccc1N1CCN(c2c3c(nc4nncn24)CCC3)CC1
InChIKey: LERCEUOOJVNDQX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.39, ALogP 2.08, HBA 6, HBD 0, PSA 49.56, QED 0.72
Compound (SMILES): CNc1ncnc2ccc(-c3ccccc3CN(C)C)cc12
InChIKey: BUAWUYUQLBPGDW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.39, ALogP 3.4, HBA 4, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)cc1OCC
InChIKey: QMMBAMDVIXUGGI-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 464.52, ALogP 4.66, HBA 6, HBD 1, PSA 98.08, QED 0.44
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2oc3c(c2C)-c2nn(Cc4ccc(Cl)cc4)cc2CC3)c1
InChIKey: AXKATXYEDJXHTC-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 459.93, ALogP 5.71, HBA 5, HBD 1, PSA 77.13, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)C(O)(c1ccccc1)C1CCCCC1
InChIKey: BRFNOXOTNSXWLA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.41, ALogP 5.11, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): COc1cc(OC)c2c(-c3cccc(-c4ccc(N(C)C)cc4)c3)cc(=O)oc2c1
InChIKey: OCJCDMHEKJJFGF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 401.46, ALogP 5.21, HBA 5, HBD 0, PSA 51.91, QED 0.43