lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(N1CCCCC1)N1CCN(CC(O)COc2ccc3cc(Br)ccc3c2)CC1
InChIKey: CTAAADFWKIBZAK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 512.47, ALogP 2.69, HBA 5, HBD 1, PSA 73.32, QED 0.62
Compound (SMILES): COc1cccc(-c2[nH]c(C(=O)NCCCN3CCOCC3)cc3c4ccccc4nc2-3)c1
InChIKey: KSIIEFJRZNSMGQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 444.54, ALogP 3.8, HBA 5, HBD 2, PSA 79.48, QED 0.42
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nn[nH]n2)c1
InChIKey: MROKDCBKMFPJOP-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.38, ALogP 1.28, HBA 6, HBD 2, PSA 120.94, QED 0.71
Compound (SMILES): O=C(CCCC(=O)NNC(=O)Nc1ccccc1)NNC(=O)Nc1ccccc1
InChIKey: PXMBLQIJSHUXBK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.42, ALogP 1.86, HBA 4, HBD 6, PSA 140.46, QED 0.41
Compound (SMILES): COc1ccc(CC(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)cc1OC
InChIKey: RGNHGRYAOQVMQZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.53, ALogP 2.74, HBA 9, HBD 2, PSA 115.58, QED 0.36
Compound (SMILES): Cc1ccc(-n2c(N)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3nc4ccccc4nc32)cc1
InChIKey: WGRQKYXOYJMLBW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 503.57, ALogP 4.51, HBA 8, HBD 2, PSA 112.76, QED 0.37
Compound (SMILES): O=C(c1cc(O)nc2ccc(Br)cc12)N1CCC2(CC1)OCCO2
InChIKey: RMYWIFBVKKWIIY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.24, ALogP 2.68, HBA 5, HBD 1, PSA 71.89, QED 0.81
Compound (SMILES): CCN(CC)C(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccc1F
InChIKey: MJLAENBREXKYJJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.45, ALogP 4.33, HBA 4, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)C[S+]([O-])CC(=O)N(C2CCCC2)C(C)C(=O)NC2CCCCC2)cc1
InChIKey: HOOKKBKJFAPFCK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.66, ALogP 3.29, HBA 4, HBD 2, PSA 101.57, QED 0.54
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)N(C)Cc3cnc4ccccn34)no2)cc1C
InChIKey: WXXSUKJCTWORDY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.44, ALogP 3.79, HBA 6, HBD 0, PSA 72.87, QED 0.5
Compound (SMILES): c1nc(NC2CCNCC2)c2cc(-c3ccoc3)ccc2n1
InChIKey: ZYOSIJYJVOECMP-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 294.36, ALogP 3.05, HBA 5, HBD 2, PSA 62.98, QED 0.78
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCc2ccccc21)C(=O)Nc1ccccc1F
InChIKey: LLZVENLPYFVUAW-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 404.45, ALogP 3.08, HBA 4, HBD 2, PSA 74.33, QED 0.64
Compound (SMILES): O=C(OC1CCOC1=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: PDOHGSITFBKCRS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.24, ALogP 4.14, HBA 5, HBD 0, PSA 65.49, QED 0.61
Compound (SMILES): COc1ccccc1CNCC(c1ccccc1)c1ccccc1
InChIKey: CCSNBFBXWPTYQY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.43, ALogP 4.62, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): Cc1ccc(OCc2nn3c(-c4ccco4)nnc3s2)cc1
InChIKey: JOZZIKKZNPBDGF-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 312.35, ALogP 3.33, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1cccc(C(=O)O)c1.Cl
InChIKey: XEQSKNBZDZREHX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.38, ALogP 3.64, HBA 7, HBD 2, PSA 114.82, QED 0.61
Compound (SMILES): C=C1CC(C)OC(c2ccccc2OCC(O)CN2CCCCC2)C1
InChIKey: CFHZVZFMLYTFQW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.48, ALogP 3.71, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2ccc(OC)cc2OC)cc1
InChIKey: JGPZTZQLLCHNPC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.55, ALogP 5.08, HBA 7, HBD 1, PSA 93.75, QED 0.36
Compound (SMILES): CN(Cc1ccccc1)C(=O)C1CCCN(Cc2ccc(Cl)cc2)C1.O=C(O)C(=O)O
InChIKey: VMLDATMPUYJGMA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.9, ALogP 4.21, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1N1CCN(c2ccc(F)cc2)CC1
InChIKey: NHRKZLXSBKJFKS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 447.43, ALogP 4.9, HBA 5, HBD 0, PSA 45.67, QED 0.42
Compound (SMILES): Nc1n[nH]c(SCc2ccc3c(c2)OCO3)n1
InChIKey: AKTFEEZWKATZMK-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 250.28, ALogP 1.41, HBA 6, HBD 2, PSA 86.05, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)NCC2CCCO2)cc1
InChIKey: QQVGYWIEVRESSY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.46, ALogP 2.77, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIKey: LPYUFSLISVMLSJ-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 386.52, ALogP 1.75, HBA 5, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)NCc3ccc(Cl)cc3)nnc12
InChIKey: DTBYRNXZUPUKSN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.93, ALogP 3.6, HBA 6, HBD 1, PSA 81.29, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)C2)cc1
InChIKey: JKWXBNKJHJXCMX-QHCPKHFHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 500.48, ALogP 5.86, HBA 3, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): C#CCOc1nc(Nc2cccc([N+](=O)[O-])c2)nc(OCC#C)n1
InChIKey: ORRBRQWJGYYRRF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.28, ALogP 1.55, HBA 8, HBD 1, PSA 112.3, QED 0.46
Compound (SMILES): COC(=O)Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12
InChIKey: FWXGCAPUMGLGOF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.74, ALogP 4.41, HBA 4, HBD 0, PSA 44.12, QED 0.64
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)Cc1ccc(F)cc1
InChIKey: PCHGVMDWEVCPJS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 419.47, ALogP 3, HBA 6, HBD 0, PSA 57.23, QED 0.41
Compound (SMILES): Cc1c(Br)c(C(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)nn1C
InChIKey: DBUXUBOLVIITDJ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.29, ALogP 2.86, HBA 4, HBD 2, PSA 76.02, QED 0.77
Compound (SMILES): Cc1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n2ncnc2n1
InChIKey: IFNFIUZHOXNWMU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.4, ALogP 1.48, HBA 8, HBD 0, PSA 68.02, QED 0.71
Compound (SMILES): CCOc1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1
InChIKey: DUAYLASEAKCUJH-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 402.45, ALogP 3.69, HBA 6, HBD 1, PSA 107.77, QED 0.42
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c(=O)n1Cc1ccco1
InChIKey: TWTLTMHTZUCDLY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 276.68, ALogP 1.98, HBA 4, HBD 1, PSA 68, QED 0.78
Compound (SMILES): CCOc1ccc(C2=[N+]([O-])C(C)(C)N(O)C2(C)C)cc1
InChIKey: GXALIGNWQIKDKL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.35, ALogP 2.6, HBA 4, HBD 1, PSA 58.77, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(C#N)c(SCC(=O)OC)nc1O
InChIKey: LEDHHQMMRSDBEH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.3, ALogP 1.1, HBA 8, HBD 1, PSA 109.51, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)c1
InChIKey: IEVMLNKKYZVXSP-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 353.45, ALogP 3.79, HBA 4, HBD 2, PSA 66.89, QED 0.69
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(Cc2ccccc2)oc1N1CCOCC1
InChIKey: VGZZJAYQRGPIME-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.46, ALogP 2.93, HBA 6, HBD 0, PSA 72.64, QED 0.67
Compound (SMILES): Cc1ccc2nc(O)c(C(c3nnnn3C3CCCC3)N3CCCc4ccccc43)cc2c1
InChIKey: OVYJHZINMSGNQR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.55, ALogP 4.89, HBA 7, HBD 1, PSA 79.96, QED 0.49
Compound (SMILES): CCc1nc2c([nH]1)c1no[n+]([O-])c1c1no[n+]([O-])c21
InChIKey: JCALPTOBMSSINF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.19, ALogP -0.33, HBA 7, HBD 1, PSA 134.62, QED 0.46
Compound (SMILES): CC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccc(C)cc4)c3C)C(=O)N=C2S1
InChIKey: SCFVCBOZLMQCPY-RPKGUNMRSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.47, ALogP 4.04, HBA 5, HBD 1, PSA 73.81, QED 0.8
Compound (SMILES): COCCCNC(=S)NC(=O)c1ccccc1
InChIKey: PPJSCLGTDWTRTA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 252.34, ALogP 1.33, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): CCOc1ccccc1-c1nc(-c2ccc(C)nc2OC)no1
InChIKey: GMNZZFOHRVUORQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.34, ALogP 3.51, HBA 6, HBD 0, PSA 70.27, QED 0.72
Compound (SMILES): CCCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CCN1CCCC1
InChIKey: KTXGCPLYSXQQGT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.52, ALogP 4.11, HBA 6, HBD 1, PSA 58.87, QED 0.6
Compound (SMILES): CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2cccc(C)c2)cc1
InChIKey: QZCAQHRGVFPISF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 428.49, ALogP 5.57, HBA 4, HBD 2, PSA 80.57, QED 0.4
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N/C(=O)c1cc2ccccc2o1
InChIKey: GCCAIXNNOBUYHR-YYADALCUSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 442.43, ALogP 2.85, HBA 8, HBD 0, PSA 108.17, QED 0.31
Compound (SMILES): C[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)CC1
InChIKey: XBCIAIFMNHPXTN-KKSFZXQISA-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 440.52, ALogP 2.08, HBA 4, HBD 3, PSA 104.53, QED 0.61
Compound (SMILES): O=C(c1cnc2sccn2c1=O)N1CCc2ccccc21
InChIKey: PQHOSADMNRVJMK-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 297.34, ALogP 1.96, HBA 5, HBD 0, PSA 54.68, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(N2CSC3=C(C#N)C(c4ccc(OC)cc4OC)CC(=O)N3C2)cc1
InChIKey: MYGYXIPRVVFNRR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 479.56, ALogP 4.1, HBA 8, HBD 0, PSA 92.1, QED 0.57
Compound (SMILES): C[C@@H]1CC2(OC3C[C@@]4(C)C5=CC[C@H]6C(C)(C)C(O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)C31)OC(O)C1(C)OC21
InChIKey: GQLUAQZLAZUHEL-NKMZKCBCSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 616.79, ALogP 3.41, HBA 9, HBD 4, PSA 130.37, QED 0.27
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(C)(=O)=O)cc3)cc2)cc1
InChIKey: LECNAJNIZJTMOA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 489.58, ALogP 3.14, HBA 6, HBD 2, PSA 121.88, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)C(C)Sc2nnc(N)s2)cc1
InChIKey: JZWYGUVAUASIJU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.39, ALogP 2.79, HBA 6, HBD 1, PSA 68.87, QED 0.69
Compound (SMILES): CC(=O)NC1C(OCc2ccccc2)OC2COC(c3ccccc3)OC2C1OCC(=O)O
InChIKey: KBBGPRDVHUWBLB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 457.48, ALogP 2.02, HBA 7, HBD 2, PSA 112.55, QED 0.62
Compound (SMILES): Cn1nc(C(=O)N2CCOCC2)c2ccccc2c1=O
InChIKey: MKKCHGNZQWUQFK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 273.29, ALogP 0.41, HBA 5, HBD 0, PSA 64.43, QED 0.75
Compound (SMILES): CC(C)N1C(=O)/C(=C/Nc2ccc(S(N)(=O)=O)cc2)C(=O)N(Cc2ccco2)C1=O
InChIKey: KREWFCQOVMXSDO-MHWRWJLKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.46, ALogP 1.62, HBA 7, HBD 2, PSA 143.02, QED 0.52
Compound (SMILES): CC(C)CN(C(=O)COC(=O)c1ccc(-c2ccccc2)cc1)C1CCS(=O)(=O)C1
InChIKey: QBDJJVYKISWKRH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.54, ALogP 3.18, HBA 5, HBD 0, PSA 80.75, QED 0.63
Compound (SMILES): Cc1ccc2c(c1)n(S(=O)(=O)c1cccs1)c(=O)n2S(=O)(=O)c1cccs1
InChIKey: NYENHHDIHNVKEQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.55, ALogP 2.71, HBA 9, HBD 0, PSA 95.21, QED 0.49
Compound (SMILES): COC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3ccc4c(c3)OCO4)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIKey: NVOKJFYKCMRPPG-PLRPEPICSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 464.52, ALogP 2.92, HBA 7, HBD 1, PSA 94.17, QED 0.54
Compound (SMILES): O=C(Cn1ncc2ccsc2c1=O)N1CCN(c2ccccc2F)CC1
InChIKey: OWZRLNQAKQYGIP-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 372.43, ALogP 1.95, HBA 6, HBD 0, PSA 58.44, QED 0.71
Compound (SMILES): OC/C(Br)=C(\Br)CO
InChIKey: MELXIJRBKWTTJH-ONEGZZNKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.9, ALogP 0.97, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CCCCc1nc2c(c3c1C[C@H](C)OC3)CN(C(=O)c1cccnc1)CC2
InChIKey: IAPAFGMLIQJTKD-HNNXBMFYSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 365.48, ALogP 3.48, HBA 4, HBD 0, PSA 55.32, QED 0.83
Compound (SMILES): CCc1ccc(NC(=S)N2CCCCCCC2)cc1
InChIKey: VWJIJAVLOJIANJ-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 276.45, ALogP 4.21, HBA 1, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCC(c1ccco1)N1CCCC1
InChIKey: MHJFEMQLVCJCDR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.55, ALogP 4.71, HBA 6, HBD 1, PSA 72.53, QED 0.42
Compound (SMILES): CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccccc2F)n(C)c(=O)n3C)CC1
InChIKey: JVYMOGFUONVWKM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 454.5, ALogP 3.05, HBA 7, HBD 1, PSA 85.57, QED 0.6
Compound (SMILES): O=c1c2ccccc2n2c(S)nnc2n1-c1ccccc1
InChIKey: BBOIHUVLVRRIDB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 294.34, ALogP 2.32, HBA 6, HBD 1, PSA 52.19, QED 0.55
Compound (SMILES): COCC(C)n1c(SCC(=O)NNC(=O)c2ccccc2)nc2ccccc2c1=O
InChIKey: OMLFKCJAXMJSPC-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 426.5, ALogP 2.16, HBA 7, HBD 2, PSA 102.32, QED 0.34
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(C)ccc3[nH]2)cc1
InChIKey: WRDZZSZWVPULSZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.31, ALogP 3.51, HBA 2, HBD 1, PSA 42.09, QED 0.77
Compound (SMILES): Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1
InChIKey: DJGXHBIIIGQGQO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.44, ALogP 3.98, HBA 7, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): Cn1cc(C(O)CN2CCCCC2)c2ccccc21
InChIKey: HLWNYANZZQSAKD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 258.36, ALogP 2.7, HBA 3, HBD 1, PSA 28.4, QED 0.92
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1
InChIKey: YGYGABURYIIVKE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 273.29, ALogP 2.26, HBA 5, HBD 2, PSA 84.22, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)c(CC(NC(=O)c1ccccc1Oc1ccccc1)C(=O)O)cn2C(=O)OCc1ccccc1
InChIKey: FHNQOOZTZWBWQO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 548.6, ALogP 6.35, HBA 6, HBD 2, PSA 106.86, QED 0.22
Compound (SMILES): c1ccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2-c2ccco2)cc1
InChIKey: KDUHHQGZEGDRCB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.48, ALogP 4.93, HBA 9, HBD 0, PSA 82.77, QED 0.37
Compound (SMILES): NNC(=O)CSCc1nc(-c2ccccc2)cs1
InChIKey: KHVRWCSURNVFMH-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 279.39, ALogP 2.03, HBA 5, HBD 2, PSA 68.01, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(O)Cn2c3ccccc3c3ccccc32)cc1
InChIKey: KOWLVKPXBGSMLF-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 408.52, ALogP 3.78, HBA 4, HBD 1, PSA 62.54, QED 0.53
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)C(=O)Nc1ccc(C)cc1
InChIKey: ZTVBMINRDSDOEA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.34, ALogP 1.4, HBA 4, HBD 3, PSA 96.53, QED 0.59
Compound (SMILES): CCCOc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: CSEZBKZLWAWEHQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 299.33, ALogP 3.46, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): Cc1nc2sc(C(c3cccs3)N3CCC(C(N)=O)CC3)c(O)n2n1
InChIKey: ACNJDBJKUXBUNY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 377.5, ALogP 2.15, HBA 8, HBD 2, PSA 96.75, QED 0.73
Compound (SMILES): CN1C(=O)CC(N2CCN(C(=O)c3ccccc3)CC2)C1=O
InChIKey: HKAMRVFRGGSXLI-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 301.35, ALogP 0.2, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)N1CCN2CCCCC2C1
InChIKey: TYLAFTNBROOXSG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.79, ALogP 3.18, HBA 2, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1cc(F)ccc1F
InChIKey: BMZNHLXBTNBSCH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.23, ALogP 3.53, HBA 3, HBD 1, PSA 63.24, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccc(O)c(OC)c1
InChIKey: NPWPBZTVFJKHEC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 391.42, ALogP 3.81, HBA 6, HBD 2, PSA 91.01, QED 0.66
Compound (SMILES): Cc1ccc(N(CC(=O)NCCSc2nc3ccccc3s2)S(=O)(=O)c2ccccc2)c(C)c1
InChIKey: NAFNECBHEJICHQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 511.69, ALogP 5.02, HBA 6, HBD 1, PSA 79.37, QED 0.25
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NC1CCCC1
InChIKey: WLQXBQXSHZNUDO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 386.9, ALogP 2.56, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc2c(c1)OCO2
InChIKey: GJDBZWLJMRJILJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.43, ALogP 1.9, HBA 7, HBD 1, PSA 72.5, QED 0.83
Compound (SMILES): CC(C(=O)N1CCN(c2ccccc2F)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: GRWOTKXRSCDEGH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.39, ALogP 3.19, HBA 4, HBD 0, PSA 66.69, QED 0.62
Compound (SMILES): COCCNc1ncnc2ccc(-c3ccccc3OC)cc12
InChIKey: PWPMLQWFBFZGNR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 309.37, ALogP 3.36, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): COCCn1nnnc1C(c1ccc(OC)cc1OC)N1CCN(c2ccccc2F)CC1.Cl
InChIKey: FPRDBSNNWHXIIP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.52, ALogP 2.39, HBA 9, HBD 0, PSA 77.77, QED 0.49
Compound (SMILES): Cc1ccc(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: HOKCGORGAHWULJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.97, ALogP 3.81, HBA 5, HBD 1, PSA 92.51, QED 0.55
Compound (SMILES): O=C(NC(=S)NCCc1ccccc1)c1ccccc1F
InChIKey: CSSQWDRMQXHMMY-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 302.37, ALogP 2.67, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2F)sc2nc3n(c(=O)c12)CCC3
InChIKey: SWQYHVFXRKIVOX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.38, ALogP 3.1, HBA 5, HBD 1, PSA 63.99, QED 0.78