lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)N(CC(=O)Nc3ccc(F)cc3F)Cc3ccccc3)cc2s1
InChIKey: IRRUTARYAJZBAA-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 487.55, ALogP 4.71, HBA 5, HBD 1, PSA 79.37, QED 0.41
Compound (SMILES): Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)cc(=O)c2c1
InChIKey: IMBGSMJWWZMPJW-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 450.48, ALogP 3.25, HBA 7, HBD 2, PSA 131.26, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)cc1N(C)C
InChIKey: KARDZTUEJIVQOM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.5, ALogP 4.68, HBA 4, HBD 2, PSA 66.37, QED 0.66
Compound (SMILES): CCOC(=O)C1=CNS(=O)(=O)NC1c1ccc(C#N)cc1
InChIKey: RCYNUTMGKXKMQU-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 307.33, ALogP 0.48, HBA 5, HBD 2, PSA 108.29, QED 0.79
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1C1CC1
InChIKey: NUDYJXNXBHSRRA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.42, ALogP 3.33, HBA 6, HBD 1, PSA 101.19, QED 0.59
Compound (SMILES): CCOc1cc2sc(N3CCC(C(=O)Nc4ccc(CC)cc4)CC3)nc2cc1Br
InChIKey: JDWHXQFWASSYFC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.45, ALogP 5.88, HBA 5, HBD 1, PSA 54.46, QED 0.47
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2cn(Cc3ccccc3)c3cc(N4CCCC4)c(F)cc3c2=O)c1
InChIKey: UMTVWLYKBJONQV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 490.6, ALogP 5.24, HBA 5, HBD 0, PSA 59.38, QED 0.38
Compound (SMILES): O=C(NCc1ccc(F)cc1)n1c(-c2ccccc2)c(P(=S)(c2ccccc2)c2ccccc2)c2ccccc21
InChIKey: NGWMJTQWOBAFPR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 87249.6 nM (pChEMBL 4.059999942779541)
Descriptors: MW 560.63, ALogP 6.96, HBA 3, HBD 1, PSA 34.03, QED 0.22
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c2cnc3ccc(F)cc3c21)NC1CCCC1
InChIKey: ACAPMPXFPVLTOO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 388.45, ALogP 4.45, HBA 4, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): CCCC(NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccccc1
InChIKey: QRUXYOQVEYNVPQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 365.48, ALogP 3.65, HBA 3, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): O=C(CSc1nccn1Cc1ccccc1)NCc1ccccc1Cl
InChIKey: FCSRCICAJCNBDL-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 371.89, ALogP 3.99, HBA 4, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): Cc1ccc(-c2csc(N3CCC[C@@H]3C(=O)NCCn3c(-c4ccncc4)nc4ccccc43)n2)cc1
InChIKey: ZYEIYTLVUQBXFU-AREMUKBSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 508.65, ALogP 5.32, HBA 7, HBD 1, PSA 75.94, QED 0.32
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ccc(N3CCCCC3)nn2)CC1
InChIKey: FSFUJRVAEKVHNM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.42, ALogP 2.02, HBA 6, HBD 0, PSA 65.71, QED 0.85
Compound (SMILES): Cc1cccc(-n2ncc3c(N4CCCCCC4)ncnc32)c1
InChIKey: GYWCGDHILPYRFO-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 307.4, ALogP 3.5, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCC45CC6CC(CC(C6)C4)C5)cc3n2)cc1
InChIKey: MERBGBSSTWGOLE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 468.52, ALogP 5.67, HBA 4, HBD 1, PSA 59.29, QED 0.54
Compound (SMILES): CCOC(=O)c1cccc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1
InChIKey: BBXYLFBSWQMTPX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 390.42, ALogP 2.3, HBA 6, HBD 2, PSA 110.8, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2sc3ccccc3c21
InChIKey: WFNREWVJWQSYRU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.57, ALogP 4.27, HBA 7, HBD 1, PSA 82.33, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1cccc(Cl)c1)c1ccccn1
InChIKey: SWVDWLHHQALOAN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.81, ALogP 4.97, HBA 2, HBD 1, PSA 45.23, QED 0.73
Compound (SMILES): CCCCOC(=O)c1ccc(Nc2nc3ccc(C(=O)c4ccccc4)cc3n3cnnc23)cc1
InChIKey: MMNFBJNBZHRKDN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.51, ALogP 5.21, HBA 8, HBD 1, PSA 98.48, QED 0.19
Compound (SMILES): Cc1ccc2[nH]c3nc4cccnc4cc3c2c1
InChIKey: KLYDOKUGPCXHKK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 233.27, ALogP 3.57, HBA 2, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: QELATTYLGDJFQF-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified Non-mutant Glucocerebrosidase. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.59, ALogP 4.18, HBA 6, HBD 0, PSA 66.4, QED 0.47
Compound (SMILES): O=C(Nc1cccs1)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: UFNVREMXCZESMY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 320.72, ALogP 5.06, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CCc1nn(CC(=O)Nc2c(C)cc(C)cc2C)c(=O)c2cc3sccc3n12
InChIKey: QQFAZLIIPSWWPH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 394.5, ALogP 3.84, HBA 6, HBD 1, PSA 68.4, QED 0.57
Compound (SMILES): Cc1ncc(CO)c2c1Oc1nc(-c3ccc(F)cc3)nc(SCC(=O)N3CCCCC3)c1C2
InChIKey: KNFVWYOSFHFFJL-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 480.57, ALogP 4.28, HBA 7, HBD 1, PSA 88.44, QED 0.34
Compound (SMILES): Cc1ccc(CNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)Nc3ccc(C)cc3)c2=O)cc1
InChIKey: MHQHTWBLMZZQDE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 498.58, ALogP 3.52, HBA 6, HBD 2, PSA 102.2, QED 0.37
Compound (SMILES): Cc1cc(C(=O)NCc2ccccc2Cl)c2c(C)nn(-c3ccccc3)c2n1
InChIKey: VTHABIMIMZBULV-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 390.87, ALogP 4.62, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIKey: ZTXXEMQWRAJTGQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 557.74, ALogP 5.56, HBA 6, HBD 0, PSA 70.91, QED 0.41
Compound (SMILES): Cn1c(=O)c2cc(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)sc2c2ccccc21
InChIKey: LONTVZISNBWSNE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 495.05, ALogP 4.35, HBA 6, HBD 1, PSA 57.58, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2ccccc2O)cc1S(=O)(=O)N1CCCCC1
InChIKey: NHGURGMQDUZZFC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 417.49, ALogP 1.95, HBA 5, HBD 3, PSA 115.81, QED 0.66
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCC(C)C)=N[C@H]1c1ccccc1
InChIKey: NBVRXWUJZIGDPU-QFIPXVFZSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 42709 nM (pChEMBL 4.369999885559082)
Descriptors: MW 391.51, ALogP 4.29, HBA 5, HBD 1, PSA 53.93, QED 0.75
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3cc(C)ccc3[nH]2)ccc1OCc1ccc(C)cc1
InChIKey: AUEJAEBRBLEUBE-FYJGNVAPSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.49, ALogP 5.83, HBA 4, HBD 1, PSA 70.93, QED 0.41
Compound (SMILES): O=C1c2ccccc2N/C(=C\N2CCOCC2)N1Cc1nc(-c2ccccc2F)cs1
InChIKey: WNJZPGFKPXYJED-FYJGNVAPSA-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 = 18704 nM (pChEMBL 4.730000019073486)
Descriptors: MW 436.51, ALogP 4.15, HBA 6, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): c1ccc(Cn2cc(-c3cccnc3)cn2)cc1
InChIKey: TXDZRQRPSRKJRW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 235.29, ALogP 2.99, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): COc1ccccc1CN1CCCC2(CCN(C(C)=O)CC2)C1
InChIKey: FOUYXHXNIXOSFO-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.44, ALogP 2.92, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)C(CC(C)C)NC(=O)C2CCCCC2)cc1
InChIKey: GLXJGANJEQDGLE-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 346.47, ALogP 3.74, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): COc1cc2oc(=O)c(CC(=O)N3CCCCC3)c(C)c2cc1OC
InChIKey: MQVFGKUFPWEIEY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.4, ALogP 2.67, HBA 5, HBD 0, PSA 68.98, QED 0.8
Compound (SMILES): CCOc1ccc(NC(=O)COC(=O)CC2CCCCC2)cc1
InChIKey: BBFUPISMTRTSPI-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  35907 nM (pChEMBL 4.445000171661377)
Descriptors: MW 319.4, ALogP 3.54, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)c(Cl)c1
InChIKey: KFMGBPJETVQDEI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.81, ALogP 4, HBA 3, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1C1CC1
InChIKey: ZCMQIONBZRRSLX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.38, ALogP 2.16, HBA 7, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): CC(C)C[C@H](N)CSSC[C@@H](N)CC(C)C
InChIKey: IUXBQXVKCIOQKX-RYUDHWBXSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 264.5, ALogP 3.11, HBA 4, HBD 2, PSA 52.04, QED 0.5
Compound (SMILES): CCc1ccc(N(CC)C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCN(c5ncccn5)CC4)c3c2=O)cc1
InChIKey: BPIYAJWCIFTETP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 581.72, ALogP 2.68, HBA 10, HBD 0, PSA 121.6, QED 0.31
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N(Cc3ccccc3)C(C)C)ccc21
InChIKey: XKRKLKFQUFRJGH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.52, ALogP 3.59, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cnc(SC)nc2-c2ccccc2)cc(C(=O)OC)c1
InChIKey: UPEHNNUKUCEGBY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.48, ALogP 3.69, HBA 8, HBD 1, PSA 107.48, QED 0.35
Compound (SMILES): CCOC(=O)c1c(NC(=O)CCCOc2ccccc2C)sc2c1CCC(C)C2
InChIKey: SULNWMIVVFBJHS-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 415.56, ALogP 5.16, HBA 5, HBD 1, PSA 64.63, QED 0.48
Compound (SMILES): COc1ccccc1C1=NS(=O)(=O)N(C)C(C(=O)Nc2cc(OC)c(OC)c(OC)c2)=C1
InChIKey: WFNJSZPFSPTRAH-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 461.5, ALogP 2.22, HBA 7, HBD 1, PSA 115.76, QED 0.67
Compound (SMILES): Cc1ccc(-n2c(=O)c3c(c4cc(C)ccc4n3C)n(CC(=O)NCC3CCCO3)c2=O)cc1
InChIKey: QDJDWZLGEDMVIW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 460.53, ALogP 2.56, HBA 7, HBD 1, PSA 87.26, QED 0.5
Compound (SMILES): Cc1ccsc1CN(C(=O)c1oc2cc(Br)ccc2c1C)C1CCS(=O)(=O)C1
InChIKey: LLCOAVCCIPZEQS-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 482.42, ALogP 4.7, HBA 5, HBD 0, PSA 67.59, QED 0.54
Compound (SMILES): CCCCn1c(N)c(N(CC(C)C)C(=O)C(C)SCc2nc(O)c3c(C)c(C)sc3n2)c(=O)[nH]c1=O
InChIKey: HLKSSBUQDLXMRG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 534.71, ALogP 3.56, HBA 10, HBD 3, PSA 147.2, QED 0.36
Compound (SMILES): COC(=O)C(C(C)=O)C(NC(=O)NCc1ccccc1)c1ccccc1
InChIKey: LNUUUDMPKGHRTH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 354.41, ALogP 2.61, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): NC(=O)C1=CN([C@@H]2O[C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](OP(=O)([O-])[O-])[C@@H]3O)[C@H](O)[C@@H]2O)C=CC1.[Na+].[Na+].[Na+].[Na+]
InChIKey: WYWWVJHQDVCHKF-PFHUQVSOSA-J
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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 745.42, ALogP -2.57, HBA 19, HBD 9, PSA 364.15, QED 0.1
Compound (SMILES): COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: WMYNIJPGTBVYNE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.39, ALogP 3.24, HBA 6, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): Cc1ccc(-n2ncc3c(N4CCN(CCO)CC4)ncnc32)cc1Cl
InChIKey: RBUJIJSECGXUHW-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 372.86, ALogP 1.89, HBA 7, HBD 1, PSA 70.31, QED 0.75
Compound (SMILES): C[C@@H]1CC[C@H]2C(=O)O[C@H](CN=[N+]=[N-])CN2[C@@H]1c1ccc(Br)cc1
InChIKey: AREWGIRYUHHIQN-RABLLNBGSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.26, ALogP 3.83, HBA 4, HBD 0, PSA 78.3, QED 0.35
Compound (SMILES): COc1ccc(OC)c(CNC(=O)CN2N=C(c3ccc(Cl)cc3)CCC2=O)c1
InChIKey: FFZHBTWNQUHWQN-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 415.88, ALogP 3, HBA 5, HBD 1, PSA 80.23, QED 0.75
Compound (SMILES): Cc1cc(NCc2ccccc2Cl)n2cnnc2n1
InChIKey: ZINYMJNQFUBPAY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV2 PLpro (71 to 314 residues) expressed in Escherichia coli BL21(DE3) by SOFAST-HMQC titration assay
Measurement: Kd = 660000 nM (pChEMBL 3.180000066757202)
Descriptors: MW 273.73, ALogP 2.7, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): C1=CC(c2cc3ccccc3o2)OC(CCc2ccccc2)C1
InChIKey: KKNOBEZTPNUMKM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.39, ALogP 5.45, HBA 2, HBD 0, PSA 22.37, QED 0.6
Compound (SMILES): CCOc1cccc(CC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccc2)c1OCC
InChIKey: XBAJSFQPIAVULK-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 454.57, ALogP 5.68, HBA 3, HBD 1, PSA 54.56, QED 0.39
Compound (SMILES): CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NCc3ccc(OC)cc3)cc2CC1C
InChIKey: OQXGPKDEDRDEJC-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 444.55, ALogP 2.86, HBA 5, HBD 1, PSA 92.78, QED 0.68
Compound (SMILES): COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccncc2)cc1
InChIKey: PHIMSESOHDBVAP-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 397.46, ALogP 3.17, HBA 5, HBD 1, PSA 88.6, QED 0.69
Compound (SMILES): Cc1ccc2[nH]c(SCc3nc(-c4ccccc4C)no3)nc2c1
InChIKey: ZTTFTJMAQMSJPM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.42, ALogP 4.52, HBA 5, HBD 1, PSA 67.6, QED 0.55
Compound (SMILES): NC(=O)C1CCN(c2nc(-c3ccccc3C(F)(F)F)cs2)CC1.O=C(O)C(F)(F)F
InChIKey: RMTJSXHYCHQRBM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.39, ALogP 3.53, HBA 4, HBD 1, PSA 59.22, QED 0.92
Compound (SMILES): COC(=O)[C@H]1CN(C(=O)c2ccccc2)C(=O)N1
InChIKey: CFMJVOSEWRJGEP-SECBINFHSA-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 248.24, ALogP 0.39, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): CCOc1ccc(-c2csc(-c3c(N)c(C(=O)c4ccc5c(c4)OCO5)n4ccccc34)n2)cc1
InChIKey: UBDAOIDSPPVRGR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 483.55, ALogP 5.67, HBA 8, HBD 1, PSA 88.08, QED 0.31
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3cc4c(=O)oc5ccccc5c4s3)CC2)c1
InChIKey: YBLZOIBFAKSMIF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 418.52, ALogP 4.59, HBA 5, HBD 0, PSA 53.76, QED 0.45
Compound (SMILES): Cn1c(=O)c(CCc2ccccc2)nc2cnc(Oc3ccccc3)nc21
InChIKey: MFCVTOZDAXRWKS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.4, ALogP 3.3, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])N(Cc1ccco1)c1ccccn1
InChIKey: HPPIYYHJAMDLKE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 353.33, ALogP 3.2, HBA 6, HBD 0, PSA 98.71, QED 0.48
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccccc2)c1
InChIKey: DHVBIKBUQVDUFD-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 437.52, ALogP 3.27, HBA 4, HBD 2, PSA 95.58, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)c(OC)c1
InChIKey: NBLDNQMLVASYOB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 565.03, ALogP 3.57, HBA 8, HBD 2, PSA 120.66, QED 0.29
Compound (SMILES): CCN(CC)CCCn1c(-c2ccccc2)nc2c(NCc3ccccc3)nc(C)nc21
InChIKey: RHZGNMCBRMDQIM-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.58, ALogP 5.15, HBA 6, HBD 1, PSA 58.87, QED 0.38
Compound (SMILES): CCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)c1
InChIKey: AFLURBNFSGNBNT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.61, ALogP 3.59, HBA 4, HBD 1, PSA 86.79, QED 0.73
Compound (SMILES): COC(=O)c1c(-c2ccc(OC)cc2)sc2ccc(OC)cc12
InChIKey: FHOVFVVCDWHCBP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.39, ALogP 4.37, HBA 5, HBD 0, PSA 44.76, QED 0.67
Compound (SMILES): CC(OC(=O)CCc1ccccc1)C(=O)Nc1ccc(Cl)cn1
InChIKey: LLPKCQIVRNSNKP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 332.79, ALogP 3.24, HBA 4, HBD 1, PSA 68.29, QED 0.82
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+]
InChIKey: DYNGCIHMNWOBSU-IKAOAGSFSA-K
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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): O=C(Nc1ccccc1)N1CC2(CCN(C(=O)c3cnccn3)CC2)C1
InChIKey: JNTVOCBNORXGES-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.41, ALogP 2.25, HBA 4, HBD 1, PSA 78.43, QED 0.9
Compound (SMILES): O=CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIKey: PCYQRXYBKKZUSR-ZJUUUORDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 218.26, ALogP 0.42, HBA 3, HBD 0, PSA 42.31, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2csnn2)cc1
InChIKey: DTKMTEOMLSLQCL-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 235.27, ALogP 1.8, HBA 5, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): COc1cc(C2CC(=O)Oc3cc(C)c(Br)c(C)c32)cc(OC)c1OC
InChIKey: XVNBUQCNUJEVTB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 421.29, ALogP 4.53, HBA 5, HBD 0, PSA 53.99, QED 0.54
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)cc1
InChIKey: RAXQBKUHXQDHQR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 480.63, ALogP 5.5, HBA 6, HBD 1, PSA 84.42, QED 0.41
Compound (SMILES): COCCNC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2OC)CC1
InChIKey: NWZJHDBJTZVFAI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.53, ALogP 0.83, HBA 7, HBD 2, PSA 96.03, QED 0.44