lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nc2ccccc2nc1Cc1ccccc1F)Nc1cccc(C(F)(F)F)c1
InChIKey: WLAGUHBHZZCGMS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 471.48, ALogP 6.11, HBA 4, HBD 1, PSA 54.88, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)c(C)c1
InChIKey: GTIOUZABPXGMKF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.51, ALogP 4.86, HBA 3, HBD 3, PSA 83.22, QED 0.56
Compound (SMILES): CCN(c1cccc(C)c1)C(CNS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: FORWJDMNTUWGHO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.54, ALogP 4.54, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
InChIKey: SVYBEBLNQGDRHF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.37, ALogP 1.48, HBA 6, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): O=C(CN1CCN(C(=O)C2CC2)CC1)Nc1ccc(Cl)cc1F
InChIKey: UGGZLQRAMSAXEX-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 339.8, ALogP 1.97, HBA 3, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1
InChIKey: NEMWPAYDTVUPCT-JYOXVXTISA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 651.76, ALogP 4.43, HBA 6, HBD 2, PSA 132.1, QED 0.29
Compound (SMILES): CCOC(=O)c1c(C)oc2ncnc(N3CCN(c4ccccc4OC)CC3)c12
InChIKey: XTQAQGRYFGJSEN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 396.45, ALogP 3.04, HBA 8, HBD 0, PSA 80.93, QED 0.61
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIKey: YBCUEHRLCXRUEW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 428.88, ALogP 6.56, HBA 4, HBD 1, PSA 64.36, QED 0.35
Compound (SMILES): CC(=O)c1cccc(Nc2ncnc3c2cnn3-c2cccc(Cl)c2)c1
InChIKey: CFOVSBLOKVOCAD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.81, ALogP 4.42, HBA 6, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnc(-c2cccc(Cl)c2)o1
InChIKey: BSZNDHRVGNPAIL-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 385.88, ALogP 4.46, HBA 5, HBD 0, PSA 59.23, QED 0.62
Compound (SMILES): COc1ccc2nc3sc(C(=O)N4CCN(c5ccccc5)CC4)cc3cc2c1
InChIKey: NODQKQCJMKXVJA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 403.51, ALogP 4.42, HBA 5, HBD 0, PSA 45.67, QED 0.51
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(N3CCN(C)CC3)c2c1
InChIKey: QRDQDDAGPNADES-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.42, ALogP 3.36, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): CC(C)C(NS(=O)(=O)c1cccc2cccnc12)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: ZGNPVFMCAFUZMQ-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 467.47, ALogP 4.08, HBA 5, HBD 2, PSA 97.39, QED 0.55
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)NCc3ccccc3)nc3[nH]nc(C)c3c2=N)cc1
InChIKey: JVULBEBIOCIPOL-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 448.55, ALogP 3.34, HBA 7, HBD 3, PSA 108.68, QED 0.28
Compound (SMILES): CN1CCC(=O)N(CCSc2ccccc2)CC1
InChIKey: JEVFRXRSSFHFRL-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 264.39, ALogP 1.94, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccc(F)cc3)=C2)cc1
InChIKey: URYLRLCOPKJMCW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.44, ALogP 2.31, HBA 3, HBD 1, PSA 78.84, QED 0.87
Compound (SMILES): CC(=O)c1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1
InChIKey: QRUHMXHHOOPTCO-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 472.61, ALogP 3.7, HBA 5, HBD 0, PSA 83.99, QED 0.41
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)Nc4ccccc4OC)c(C)n3n2)c1
InChIKey: KVVUSLRPRJOSPU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.53, ALogP 4.61, HBA 7, HBD 1, PSA 86.98, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)OCC(=O)c1ccc[nH]1
InChIKey: GVDYGFKOJLNTFR-BQYQJAHWSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 289.72, ALogP 3.11, HBA 3, HBD 1, PSA 59.16, QED 0.52
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nnc2nc(C)cc(C)n12
InChIKey: NWZVTHXOWNKDCN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.46, ALogP 2.62, HBA 6, HBD 0, PSA 63.39, QED 0.8
Compound (SMILES): CC(=O)O[C@@H]1C[C@@]2(C)C(c3ccoc3)C[C@H]3O[C@]32[C@]2(C)C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]3(C)C12
InChIKey: AJTULIWKBMDPCJ-BWPXTUFFSA-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 480.56, ALogP 4.43, HBA 7, HBD 1, PSA 106.34, QED 0.49
Compound (SMILES): CCOc1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIKey: ANUQIGJGMADVIU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.42, ALogP 4.25, HBA 4, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): CC[C@]1([C@H]2O[C@@H]([C@@H]3O[C@](O)(CO)[C@@H](C)C[C@H]3C)C[C@H]2C)CC[C@@H]([C@]2(C)CC[C@@]3(C[C@@H](O)[C@@H](C)[C@@H]([C@H](C)[C@H](OC)[C@H](C)C(=O)[O-])O3)O2)O1.[Na+]
InChIKey: XOIQMTLWECTKJL-MLSUVMQXSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 670.88, ALogP 4.27, HBA 10, HBD 4, PSA 153.37, QED 0.26
Compound (SMILES): Cc1ccc2nc(COc3cccc(NC(=O)COc4ccc(F)cc4)c3)cc(=O)n2c1
InChIKey: UUJYHKSUQPTAHY-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 433.44, ALogP 3.74, HBA 6, HBD 1, PSA 81.93, QED 0.48
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)c1noc2c1CCCC2
InChIKey: YKQPHNWADCBBCG-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 290.75, ALogP 3.77, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): COCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(C)c2=O)CC1
InChIKey: STUKTEAOMPUGNS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 393.51, ALogP 1.72, HBA 7, HBD 1, PSA 82.33, QED 0.73
Compound (SMILES): Cc1c(C(=O)NCc2ccccn2)oc2ccc(Br)cc12
InChIKey: ANTVSBISHVSUGX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.2, ALogP 3.83, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): CCn1c(=O)c(C(=O)Nc2cc(OC)c(OC)c(OC)c2)nc2ccccc21
InChIKey: CDCNMHVPXAEDBG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.4, ALogP 2.69, HBA 7, HBD 1, PSA 91.68, QED 0.7
Compound (SMILES): CCc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CCC(=O)NCc4ccccc4)C(=O)N23)cc1
InChIKey: PHOFIYRUAVWDHK-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 539.66, ALogP 4.68, HBA 6, HBD 2, PSA 103.23, QED 0.41
Compound (SMILES): COc1ccc(C(=O)CSc2nc3cc(C(=O)NC4CCCC4)ccc3c(=O)n2CC2CCCO2)cc1
InChIKey: ZZGYGMKAAASCIF-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 521.64, ALogP 4.23, HBA 8, HBD 1, PSA 99.52, QED 0.26
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1nc(-c1ccccc1)n2CC1CCN(C)CC1
InChIKey: AEYHSHIWMMJOBN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.6, ALogP 3.24, HBA 8, HBD 0, PSA 68.54, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2ccc(OC(F)F)cc2)CC1
InChIKey: SVFHXBCOOJTBQU-KPKJPENVSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 534.63, ALogP 3.87, HBA 6, HBD 1, PSA 82.19, QED 0.52
Compound (SMILES): CCCCNc1nc(Oc2ccc(OCC)nn2)nc(N2CCOCC2)n1
InChIKey: GDRKIGLZRBUCJT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.43, ALogP 1.9, HBA 10, HBD 1, PSA 107.41, QED 0.65
Compound (SMILES): Cc1cccc(CNC(=O)CCCN2C(=O)CCn3nc(-c4cccn4C)cc32)c1
InChIKey: QMZWHQQFIRIMAV-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 405.5, ALogP 3.03, HBA 5, HBD 1, PSA 72.16, QED 0.66
Compound (SMILES): O=c1[nH]c2ccc(NCc3ccc(-c4ccc(Br)cc4)o3)cc2[nH]1
InChIKey: IVOAAKUGLNWMEL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.23, ALogP 4.49, HBA 3, HBD 3, PSA 73.82, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc(OC)c(CC=C(C)C)c3OC1CO2
InChIKey: QADCCYSYLNTZHV-KEKNWZKVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.47, ALogP 4.34, HBA 6, HBD 0, PSA 63.22, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1O
InChIKey: WWAKBVYFFMIPPM-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 342.4, ALogP 5.12, HBA 3, HBD 2, PSA 58.14, QED 0.54
Compound (SMILES): CCSc1nn(CC(=O)Nc2cccc(Cl)c2)c(N)c1S(=O)(=O)c1ccc(OC)cc1
InChIKey: NLBLTFMNZYEBKZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 481, ALogP 3.71, HBA 8, HBD 2, PSA 116.31, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3cccc(Cl)c3)oc2NCc2ccccc2)cc1
InChIKey: BEZYUVAQNFJEPB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.94, ALogP 5.75, HBA 5, HBD 1, PSA 72.2, QED 0.41
Compound (SMILES): Cc1ccc2nc(N3CCN(c4cccc(Cl)c4)CC3)c(-n3nc(C)cc3C)nc2c1
InChIKey: UNBPVUJZKOTYGF-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 432.96, ALogP 4.72, HBA 6, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)o1
InChIKey: SHPOFOOMGJBMSG-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 378.43, ALogP 3.45, HBA 7, HBD 0, PSA 78.67, QED 0.67
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccc(Cl)cc2)nc2c(C)cccn12
InChIKey: SAIVGVXQJFQLFY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.85, ALogP 6.02, HBA 3, HBD 1, PSA 29.33, QED 0.49
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4)CC3)ccc21
InChIKey: YVCIMVXQYCCCRH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 429.5, ALogP 1.85, HBA 6, HBD 1, PSA 101.62, QED 0.67
Compound (SMILES): Cc1ccc(OCCSc2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3s2)cc1
InChIKey: NHDXTFOWBOBDJA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 464.57, ALogP 5.76, HBA 7, HBD 1, PSA 69.68, QED 0.28
Compound (SMILES): CC(=O)OC1CC2C(C)(C)C(=O)CC[C@]2(C)C2CC[C@@]3(C)C(c4ccoc4)OC(=O)C4OC43[C@]12C
InChIKey: ROWFSYNHZPRCKO-WLNWUJFDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 484.59, ALogP 4.78, HBA 7, HBD 0, PSA 95.34, QED 0.44
Compound (SMILES): Cc1ccc(-c2nc(CCNC(=O)c3ccc(C)c(C)c3)cs2)cc1
InChIKey: SEDIHLJROYHGKX-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 350.49, ALogP 4.71, HBA 3, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): CC(C)(C)C(=O)NC(c1ccc(Cl)cc1)[C@]1(C)C[C@H]1C1CCCCC1
InChIKey: SLBCYAVRCBSFCW-RAOLVUDRSA-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 361.96, ALogP 6.15, HBA 1, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)cc1
InChIKey: ZRGYRHUVORGODQ-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 348.42, ALogP 2.63, HBA 5, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: XNEWNUBQEZSPPE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 403.5, ALogP 2.03, HBA 5, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): O=C(NC1CCC(O)CC1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: WDSYWQOXHOWHET-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 319.79, ALogP 3.63, HBA 3, HBD 2, PSA 62.47, QED 0.91
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N/CC3CC3)OC(=O)N2C1=O
InChIKey: LROUKOPTBDAQRZ-QPWFMHCRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 489.57, ALogP 3.51, HBA 6, HBD 0, PSA 96.35, QED 0.57
Compound (SMILES): CCn1nc(C)c(CCN(C)C(=O)Nc2cc(Cl)ccc2C)c1C
InChIKey: UFONFPQZXVKYJC-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 348.88, ALogP 4.19, HBA 3, HBD 1, PSA 50.16, QED 0.88
Compound (SMILES): O=C(NCC(c1ccco1)N1CCCC1)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: NMHLIZASBYGQSS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 439.54, ALogP 3.65, HBA 5, HBD 2, PSA 91.65, QED 0.56
Compound (SMILES): COCCCNC(=O)c1c(NC(=O)Cc2coc3cc(C)ccc23)sc2c1CCCC2
InChIKey: YFCOTUKFWFBBAL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.57, ALogP 4.63, HBA 5, HBD 2, PSA 80.57, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c(N1CCCC1=O)c(C(=O)Nc1ccccc1C(F)(F)F)n2C
InChIKey: IRSUYVVYZYKVIZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 431.41, ALogP 4.58, HBA 4, HBD 1, PSA 63.57, QED 0.66
Compound (SMILES): COCCNc1ncnc2onc(-c3ccc(F)cc3)c12
InChIKey: AZWSHAIKXHFETM-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 288.28, ALogP 2.48, HBA 6, HBD 1, PSA 73.07, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c1cc(C)nn1C)c1ccccc1
InChIKey: KPHPJALIQGOQTH-FMKPAKJESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.38, ALogP 2.01, HBA 5, HBD 1, PSA 73.22, QED 0.85
Compound (SMILES): O=C(CCCSc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O
InChIKey: VYNCFSRNWVKSMX-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 471, ALogP 3.58, HBA 6, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2nonc2NC(C)=O)n1-c1ccccc1
InChIKey: BTKCGFMXCIJVRD-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 465.5, ALogP 3.02, HBA 10, HBD 2, PSA 137.06, QED 0.38
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC2(CCN(C(=O)c3ccco3)CC2)C1
InChIKey: HGNWCLZEGRNMKI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.38, ALogP 3.19, HBA 3, HBD 1, PSA 65.79, QED 0.9
Compound (SMILES): N[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2.O=S(=O)(O)c1ccccc1
InChIKey: HMAACEFNTSHBSC-VPHMISFWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 153.18, ALogP 0.22, HBA 2, HBD 2, PSA 63.32, QED 0.53
Compound (SMILES): O=C1C=C2C=CC3C[C@@]2(O1)C1CCCCN31
InChIKey: SWZMSZQQJRKFBP-XIVSLSHWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 217.27, ALogP 1.41, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): O=C(c1ccccc1)N1CCC(CC2CC(c3cccc(Br)c3)=NO2)(C(=O)NCC2CCCCC2)CC1
InChIKey: WDCAWTPBSXJWSB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 566.54, ALogP 5.95, HBA 4, HBD 1, PSA 71, QED 0.45
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2)CC1
InChIKey: KRYHKMFXXFQJJM-IBGZPJMESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 461.61, ALogP 3.41, HBA 5, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): Cc1ccc(/C=C(\C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1
InChIKey: STUITCYYSXEQEL-HZHRSRAPSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.5, ALogP 6.85, HBA 3, HBD 0, PSA 36.68, QED 0.36
Compound (SMILES): O=C(O)Cc1sc(Nc2cccc3ccccc23)nc1-c1ccc(F)cc1
InChIKey: GIMIUFCAQQHTNZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.43, ALogP 5.47, HBA 4, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): Cc1ccc2c(=O)cc(CSc3nnc(-c4ccccc4)n3C)[nH]c2c1C
InChIKey: QOHLVKLMAVJKDZ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 376.49, ALogP 4.23, HBA 5, HBD 1, PSA 63.57, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(NC(=O)c2nsc3ccccc23)cc1
InChIKey: PAOIAYVUULGSCO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.46, ALogP 4.48, HBA 4, HBD 2, PSA 71.09, QED 0.53
Compound (SMILES): COC(=O)/C=C/c1c[nH]cn1
InChIKey: ZXKOENSQFURTSZ-NSCUHMNNSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 152.15, ALogP 0.6, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)c1
InChIKey: YZUNQAYBCJITJE-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 357.41, ALogP 5.07, HBA 4, HBD 1, PSA 68.02, QED 0.56
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(F)cc1[N+](=O)[O-]
InChIKey: GTFQTRUQMFWXGC-WEVVVXLNSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Luminescence dose response biochemical high throughput screening assay for inhibitors of the p97 ATPase: synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 264.21, ALogP 2.2, HBA 5, HBD 0, PSA 93.23, QED 0.27
Compound (SMILES): COc1ccc2cc(-c3nnc(Nc4ccccc4)s3)c(=O)oc2c1
InChIKey: HRSDYCHTROCIJI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.39, ALogP 4.06, HBA 7, HBD 1, PSA 77.25, QED 0.56
Compound (SMILES): COc1ccc(-c2nn3c(-c4cc(-c5ccccc5)n[nH]4)nnc3s2)cc1
InChIKey: LIBKZNCRMITAIQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 374.43, ALogP 3.92, HBA 7, HBD 1, PSA 80.99, QED 0.52
Compound (SMILES): Cc1ccc(-n2ncc3c(Nc4cccc(C)c4)ncnc32)cc1
InChIKey: OLCBTYLDFLSDRO-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 315.38, ALogP 4.18, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCC1CCCO1
InChIKey: AIPQAXWNBFJZCQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 275.33, ALogP 2.87, HBA 6, HBD 1, PSA 71.08, QED 0.93
Compound (SMILES): COc1cccc(NC(=O)N2CCN(c3cccc(C)c3C)CC2)c1
InChIKey: PGGMHRJBXICCSO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.44, ALogP 3.67, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCc3ccc(F)cc3)c2c1C
InChIKey: IRAPHWYKNOXNCF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 417.46, ALogP 3.64, HBA 8, HBD 1, PSA 90.41, QED 0.59
Compound (SMILES): Brc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)o1
InChIKey: JQGFATHZOLQFLA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.19, ALogP 3.27, HBA 7, HBD 0, PSA 69.11, QED 0.56