lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc(-c2cccs2)cs1)c1cc2ccccc2oc1=O
InChIKey: XCECJDDRGUOCCS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.41, ALogP 4.23, HBA 6, HBD 1, PSA 72.2, QED 0.56
Compound (SMILES): CCCNc1nc(Cl)nc(NCc2cccnc2)n1
InChIKey: AYPZFMNXDNIAAK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.75, ALogP 2.35, HBA 6, HBD 2, PSA 75.62, QED 0.84
Compound (SMILES): COc1ccc(OC)c(C2Nc3nc4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)c1
InChIKey: OPVSAEQTOOVKEQ-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 468.56, ALogP 5.71, HBA 6, HBD 2, PSA 77.41, QED 0.39
Compound (SMILES): CCOc1cc(C(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)cc(OCC)c1OCC
InChIKey: ZEJHSJKYOJLHRC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 498.58, ALogP 3.16, HBA 9, HBD 1, PSA 96.19, QED 0.48
Compound (SMILES): O=C(NCC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCC1)c1ccco1)c1ccco1
InChIKey: TWMRRLWGXPDAJN-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 449.51, ALogP 3.43, HBA 5, HBD 2, PSA 104.79, QED 0.52
Compound (SMILES): O=C(NC[C@H](O)c1ccccc1)c1ccccc1
InChIKey: JZUOCQXDQFRPAF-AWEZNQCLSA-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 241.29, ALogP 2.15, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc(CSCc2ccccc2Cl)o1
InChIKey: ICIDMEQNQPRNTE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.33, ALogP 5.95, HBA 3, HBD 1, PSA 42.24, QED 0.53
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)csc1-c1ccccc1
InChIKey: PRNOOINXYPYYPJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67516 nM (pChEMBL 4.171000003814697)
Descriptors: MW 293.39, ALogP 4.98, HBA 2, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): COc1ccc(-n2c(=O)c3c(c4cc(OC)ccc4n3C)n(CCC(C)C)c2=O)cc1
InChIKey: FPIWHGFNRYZIAS-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 421.5, ALogP 3.71, HBA 7, HBD 0, PSA 67.39, QED 0.48
Compound (SMILES): Cc1nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2c(C)c(C)sc2n1
InChIKey: WUCYLXGLCXJBPV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 481.44, ALogP 3.89, HBA 6, HBD 0, PSA 66.4, QED 0.57
Compound (SMILES): CN1CCc2sc(NC(=O)Cc3ccccc3)c(C(=O)Nc3ccc(Cl)cc3)c2C1
InChIKey: PLRQKKSIELAYLU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.97, ALogP 4.82, HBA 4, HBD 2, PSA 61.44, QED 0.6
Compound (SMILES): S=C(c1c[nH]c2ccccc12)N1CCOCC1
InChIKey: LPNFNROQKIYLPG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 246.33, ALogP 2.18, HBA 2, HBD 1, PSA 28.26, QED 0.78
Compound (SMILES): CC(NCc1ccccc1)c1ccccc1O
InChIKey: FBTVDHXMECQFOR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 227.31, ALogP 3.24, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): N#CC1=C2SCN(c3ccccc3)CN2C(=O)CC1c1ccccc1Cl
InChIKey: ALOUOICPOXTRCA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.89, ALogP 4.56, HBA 4, HBD 0, PSA 47.34, QED 0.76
Compound (SMILES): CCC1(C)Cc2c(sc3nc(SC)nc(S)c23)CO1
InChIKey: DWGYWSRWBNSTPT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.49, ALogP 3.94, HBA 6, HBD 1, PSA 35.01, QED 0.39
Compound (SMILES): CCc1nnc(NC(=O)CCC(=O)N2CCN(CCc3ccccc3)CC2)s1
InChIKey: QQAMBVSFQADKRC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.54, ALogP 2.21, HBA 6, HBD 1, PSA 78.43, QED 0.73
Compound (SMILES): COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@H]4CC[C@H]23)cc1
InChIKey: QFXIPLIGQDRENE-LPGRSQQRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 513.59, ALogP 2.36, HBA 8, HBD 3, PSA 137.76, QED 0.41
Compound (SMILES): CCOC(=O)c1c(NC(=O)COc2ccc(OC)cc2)sc(C(=O)N(CC)CC)c1C
InChIKey: XVHHJWJMQUIINA-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 448.54, ALogP 3.74, HBA 7, HBD 1, PSA 94.17, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2c(-c3ccccc3)noc2C)cc1
InChIKey: FSSWHIRKCWZLKL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.42, ALogP 3.44, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): Cc1cccc(-n2c(S)nnc2CNC(=O)c2cccc([N+](=O)[O-])c2C)c1
InChIKey: CDGHQNORXABCHD-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 383.43, ALogP 3.01, HBA 7, HBD 2, PSA 102.95, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C)c(-c4ccccc4)c3n2)cc1OC
InChIKey: SQFYJJFVZDRXQR-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 413.4, ALogP 5.41, HBA 5, HBD 0, PSA 48.65, QED 0.45
Compound (SMILES): N#CCN(C(=O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: PBTFBWYTJYHPTH-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 413.86, ALogP 2.95, HBA 5, HBD 1, PSA 99.5, QED 0.39
Compound (SMILES): O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)SC1=S
InChIKey: KENRGDZIUHQRGE-GDNBJRDFSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 398.47, ALogP 2.86, HBA 5, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)CC1
InChIKey: SDENCLMXNKHINI-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 502.62, ALogP 3.58, HBA 6, HBD 0, PSA 75.09, QED 0.38
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)NCCc2ccccc2)CC(C)(C)N1
InChIKey: KTJIAOOGDAQKMA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 331.46, ALogP 1.77, HBA 3, HBD 3, PSA 70.23, QED 0.74
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(CCN1CCOCC1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(Cl)c1
InChIKey: AUEJPRJQJFGIST-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 497.08, ALogP 5.36, HBA 5, HBD 0, PSA 49.85, QED 0.56
Compound (SMILES): Cc1ccn2cc(CNC(=O)c3cccc(C(F)(F)F)c3)nc2c1
InChIKey: QJDVFHAWYIXQII-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.31, ALogP 3.59, HBA 3, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc2nccnc2c1
InChIKey: SGRUUZBQLLBWFS-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 330.39, ALogP 3.39, HBA 3, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CC(c2ccc(Cl)cc2)=NO1
InChIKey: YFERGTSUZSKRRO-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 358.78, ALogP 2.88, HBA 5, HBD 1, PSA 69.15, QED 0.91
Compound (SMILES): COc1cc(NC(=O)c2cc3sccc3n2C)cc(OC)c1
InChIKey: INMDLCIVIMPGRT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.38, ALogP 3.51, HBA 5, HBD 1, PSA 52.49, QED 0.8
Compound (SMILES): CC(C)OCCCn1c(-c2ccc(Br)cc2)cnc1S
InChIKey: OBEZPQOXWFRTMX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.3, ALogP 4.42, HBA 4, HBD 1, PSA 27.05, QED 0.61
Compound (SMILES): CCc1nc(NCC(C)C)c(C#N)c2c1COC(C)(C)C2
InChIKey: IFFDDTHAXVJKSE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.41, ALogP 3.43, HBA 4, HBD 1, PSA 57.94, QED 0.92
Compound (SMILES): O=C(CSc1nc2nncc-2c(O)[nH]1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: NOZFBJTWDUPWAP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 385.33, ALogP 2.64, HBA 7, HBD 3, PSA 113.02, QED 0.46
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnc4n3C(C)(C)Cc3ccccc3-4)CC2)cc1
InChIKey: IQGJXXFHXHMOSV-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 463.61, ALogP 3.69, HBA 7, HBD 0, PSA 63.49, QED 0.54
Compound (SMILES): O=C(CNC(=O)c1ccccc1)OCc1ccc([N+](=O)[O-])cc1
InChIKey: LXDXHTBDNANCHW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.3, ALogP 2.07, HBA 5, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): O=C1CSC(c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1Cc1ccco1
InChIKey: YJDJTIQDXLHPCZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.52, ALogP 5.01, HBA 7, HBD 0, PSA 81.48, QED 0.34
Compound (SMILES): Cc1cccc(CSc2nnc3[nH]c(=O)cc(-c4ccccc4)n23)c1
InChIKey: YBHQAMRHQWSBBT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.43, ALogP 3.69, HBA 5, HBD 1, PSA 63.05, QED 0.57
Compound (SMILES): COc1ccc(CCNc2nnc(Sc3nnnn3-c3ccccc3)s2)cc1OC
InChIKey: XYIXYHAKSFPGJW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.54, ALogP 3.34, HBA 11, HBD 1, PSA 99.87, QED 0.42
Compound (SMILES): CC1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1
InChIKey: BIMCROJZKBNFEI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 386.9, ALogP 2.23, HBA 4, HBD 0, PSA 66.92, QED 0.8
Compound (SMILES): N#CCCn1cc(C=C2C(=O)NC(=O)NC2=O)c(-c2ccccc2)n1
InChIKey: PQFSMDQCXMNEHD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.32, ALogP 1.21, HBA 6, HBD 2, PSA 116.88, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)NC2CCCC2)cc1
InChIKey: GCGPDEWAIVACFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.37, ALogP 1.73, HBA 3, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): COc1ccc(C)cc1-n1c(C)cc(C=O)c1C
InChIKey: WIRKFVCPTAFLKL-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 243.31, ALogP 3.22, HBA 3, HBD 0, PSA 31.23, QED 0.77
Compound (SMILES): Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Br)c2)n1
InChIKey: YLSIILOMVBDIGA-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 429.28, ALogP 2.04, HBA 7, HBD 1, PSA 90.5, QED 0.54
Compound (SMILES): CCOC(=O)C(=NC(C)C)NNc1cc(Cl)ccc1Cl
InChIKey: IMODJZTZWFKYHY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.2, ALogP 3.28, HBA 4, HBD 2, PSA 62.72, QED 0.39
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1
InChIKey: NOXSIHCPYGBFGD-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 412.45, ALogP 3.99, HBA 5, HBD 0, PSA 76.57, QED 0.37
Compound (SMILES): COc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4cccc5nsnc45)C3)sc2c1
InChIKey: RPIDALQRMCAYKH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 489.6, ALogP 3.35, HBA 9, HBD 1, PSA 114.38, QED 0.46
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O.Cl
InChIKey: VPSRQEHTHIMDQM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CN1C(=O)[C@@H]2CC3([C@@]45C[C@H]6C(=O)N(C)[C@@H](Cc7ccccc7)C(=O)N6[C@@H]4Nc4ccccc45)c4ccccc4N[C@H]3N2C(=O)[C@@H]1Cc1ccccc1
InChIKey: IQIGYVQQRKFGLN-CCXORTPSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 692.82, ALogP 3.73, HBA 6, HBD 2, PSA 105.3, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)Cc2nnc(NC(=O)Nc3ccccc3F)s2)c1
InChIKey: XMLFFHLJVMUBNE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 385.42, ALogP 3.81, HBA 5, HBD 3, PSA 96.01, QED 0.62
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2ccc(-c3sc(-c4ccccc4)nc3C)nn2)cc1
InChIKey: ICWIEIUHAZGANQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 476.58, ALogP 5.09, HBA 8, HBD 1, PSA 94.07, QED 0.29
Compound (SMILES): COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2ccccc2OC)cc1
InChIKey: STHDUFZZVCSJEL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.53, ALogP 3.17, HBA 6, HBD 2, PSA 109.86, QED 0.44
Compound (SMILES): COc1cccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(CCc3sccc3C)C2=O)c1
InChIKey: DCRARQDWTYZLGR-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 463.56, ALogP 4.47, HBA 5, HBD 1, PSA 78.95, QED 0.5
Compound (SMILES): NC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIKey: BOEZWURZTCJPAE-KRXBUXKQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.35, ALogP 1.71, HBA 6, HBD 2, PSA 116.95, QED 0.59
Compound (SMILES): Cc1c(Cl)ccc2c1NC(C(=O)O)C1CC=CC21
InChIKey: XFHJYHWLYWRLBP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 263.72, ALogP 3.19, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3O)cc2)n1
InChIKey: GBTFLXNNSRLSAA-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 398.44, ALogP 2.85, HBA 6, HBD 3, PSA 121.28, QED 0.61
Compound (SMILES): CCN(CC)c1ncc(Cl)c(C(=O)O)n1
InChIKey: NVKLOSGIRBPOMJ-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 229.67, ALogP 1.67, HBA 4, HBD 1, PSA 66.32, QED 0.85
Compound (SMILES): Cc1nnc(NC(=O)c2oc3c(ccc4ccccc43)c2C)s1
InChIKey: ALHMAOFLZSVAGD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.38, ALogP 4.31, HBA 5, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): COc1ccc2nc(NC(=O)c3nc(S(=O)(=O)Cc4ccccc4)ncc3Cl)sc2c1
InChIKey: FHLWMONSLWJZIF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 474.95, ALogP 3.97, HBA 8, HBD 1, PSA 111.14, QED 0.42
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccco2)c1
InChIKey: MRSQLBQHVAOSHR-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 350.37, ALogP 4.18, HBA 4, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC=C3C(=O)CC(C)(C)CC3=O)cc2)s1
InChIKey: MNDLEHROTDLIKX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 434.54, ALogP 3.16, HBA 8, HBD 2, PSA 118.12, QED 0.53
Compound (SMILES): Cc1cccc(N2CCN(S(=O)(=O)c3cccc4nonc34)CC2C)c1
InChIKey: ZPFCISSLDFOVAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.45, ALogP 2.43, HBA 6, HBD 0, PSA 79.54, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1
InChIKey: CRNJGRUMPCXUPD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.54, ALogP 2.18, HBA 8, HBD 1, PSA 139.54, QED 0.57
Compound (SMILES): COCCCNc1oc(/C=C/c2cc(OC)c(OC)c(OC)c2)nc1C#N
InChIKey: LPBORNDLDKJJSK-VOTSOKGWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 373.41, ALogP 3.19, HBA 8, HBD 1, PSA 98.77, QED 0.63
Compound (SMILES): CCCCN(C)CCNC(=O)c1cc2c(O)nc3ccccc3c2n1C
InChIKey: KDPXDVBKEXKAML-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 354.45, ALogP 2.89, HBA 5, HBD 2, PSA 70.39, QED 0.68
Compound (SMILES): COc1ccc(OCC#CCN2CC(C)OC(C)C2)cc1.O=C(O)C(=O)O
InChIKey: PEXAQDXNVGFYCF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.38, ALogP 2.19, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): O=C1[C@H]2[C@H](ON3CCCC[C@H]23)C(=O)N1c1ccc(Cl)cc1
InChIKey: DCKWXMCHZLHISR-UPJWGTAASA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.75, ALogP 2, HBA 4, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): COCCNC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O
InChIKey: FMFIQJHGRZYNTJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.36, ALogP 0.38, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): Cn1c(SC/C=C/c2ccccc2)nnc1-c1ccco1
InChIKey: NBVQVSJFKKHTMX-RMKNXTFCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.38, ALogP 3.88, HBA 5, HBD 0, PSA 43.85, QED 0.67
Compound (SMILES): O=C(CN=C(S)N(Cc1ccccc1)Cc1ccccc1F)NCCc1ccc(Cl)cc1
InChIKey: JQLQKFSSOLSGNM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.01, ALogP 5.13, HBA 2, HBD 2, PSA 44.7, QED 0.26
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)NCc1ccco1
InChIKey: MJIQDEIRWMRZCB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.44, ALogP 3.04, HBA 7, HBD 1, PSA 90.27, QED 0.38
Compound (SMILES): O=C(CSc1nncn2c1cc1occc12)Nc1ccccc1C(F)(F)F
InChIKey: LTGXBEAFWFTXLM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 392.36, ALogP 4.23, HBA 6, HBD 1, PSA 72.43, QED 0.53
Compound (SMILES): CN1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1
InChIKey: VCXQRSLROLVMPP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 292.38, ALogP 0.79, HBA 5, HBD 1, PSA 61.34, QED 0.88
Compound (SMILES): O=[N+]([O-])[N-][n+]1cnn(Cc2ccc(Cl)cc2)c1
InChIKey: MJJUAAVBCAZFOR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 253.65, ALogP 1.2, HBA 4, HBD 0, PSA 78.94, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(C3CC3)nc3sc(C)c(C)c23)no1
InChIKey: BBCXLCYIGWUMGA-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 374.49, ALogP 4.21, HBA 7, HBD 1, PSA 80.91, QED 0.53
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cnn1C
InChIKey: YTOVZRCIFZRULG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 309.35, ALogP 1.3, HBA 6, HBD 1, PSA 82.45, QED 0.92
Compound (SMILES): Cc1c(N=C(S)N=C(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: GLJMFMJFZVUSSK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 540.07, ALogP 4.48, HBA 6, HBD 2, PSA 97.82, QED 0.22
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIKey: MDBCIBLTTDAACM-PDGQHHTCSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 366.42, ALogP 3.22, HBA 5, HBD 0, PSA 62.99, QED 0.6
Compound (SMILES): O=C(c1ccc(Cl)cc1Cl)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: DUDAZAKWGJXLLY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 422.32, ALogP 2.58, HBA 6, HBD 0, PSA 61.8, QED 0.76
Compound (SMILES): COc1cc(Nc2ncc3c(n2)CCN(Cc2ccc(OC(C)C)c(OC)c2)C3)cc(OC)c1
InChIKey: XXKFYXZWPCTTNQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.57, ALogP 4.59, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): COC(=O)c1cccc(C23CC4(C2)[C@H](CN(C)[C@@H]4c2ccccc2)C3c2ccccc2)c1
InChIKey: SFLQIDPCXCBBAD-UWRKFWHCSA-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 423.56, ALogP 5.59, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): COC(=O)c1cc(CSc2nnc(NC3CCCCC3)s2)oc1C
InChIKey: SNUWAUWLIUQQKR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.5, ALogP 4.26, HBA 8, HBD 1, PSA 77.25, QED 0.6
Compound (SMILES): COc1ccccc1NC(=O)Cc1noc(CSc2n[nH]c(N)n2)n1
InChIKey: YUKOZKPWICRYNH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 361.39, ALogP 1.25, HBA 9, HBD 3, PSA 144.84, QED 0.53
Compound (SMILES): CCCn1c(N)c(C(=O)CSc2nc3ccccc3n2CCC#N)c(=O)n(C)c1=O
InChIKey: HIOFERRHKIIMEN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.5, ALogP 1.78, HBA 10, HBD 1, PSA 128.7, QED 0.43
Compound (SMILES): O=S(=O)(Nc1nc2ccc(Cl)cc2s1)c1cccs1
InChIKey: RVILMXPQIYAOED-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.84, ALogP 3.81, HBA 5, HBD 1, PSA 59.06, QED 0.79