lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NC(=O)c1c(O)nc2ccccc2c1O
InChIKey: NDBCQYVVMLIKRI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast using a Caspase-1-ASC counter screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 246.27, ALogP 1.78, HBA 4, HBD 3, PSA 82.45, QED 0.75
Compound (SMILES): Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(N3CCN(CCOc4ccccc4)CC3)n1-2.O=C(O)/C=C/C(=O)O
InChIKey: JNGAMLWTWSVBQA-WLHGVMLRSA-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 533.46, ALogP 5.13, HBA 7, HBD 0, PSA 58.78, QED 0.34
Compound (SMILES): CC(=O)Oc1ccc2nc(-c3cccs3)oc(=O)c2c1
InChIKey: LAOIDZXLMACBIW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.3, ALogP 2.84, HBA 6, HBD 0, PSA 69.4, QED 0.54
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(Cc4ccncc4)C3)C2)cc1
InChIKey: HBQMKCQXIDJULT-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.48, ALogP 3.22, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): O=C(Cn1cnc2onc(-c3ccc(F)cc3)c2c1=O)Nc1ccc(F)c(Cl)c1
InChIKey: CNHMNBJGQSXMOV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.77, ALogP 3.62, HBA 6, HBD 1, PSA 90.02, QED 0.55
Compound (SMILES): Cc1ccc(/C=C/c2nc3ccccc3n2S(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: BAPSITNIHKKNDI-BUHFOSPRSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 408.91, ALogP 5.41, HBA 4, HBD 0, PSA 51.96, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)CNc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)N(C)C
InChIKey: LIVGFXRRCSISDM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.55, ALogP 2.13, HBA 6, HBD 2, PSA 90.98, QED 0.7
Compound (SMILES): CC1=CC(C)(C)N=C(S)N1c1ccc2ccccc2c1
InChIKey: OIPTXZUUEKDUPJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 282.41, ALogP 4.63, HBA 2, HBD 1, PSA 15.6, QED 0.75
Compound (SMILES): COc1ccc2sc(N3C(=O)C4CC=C(C)CC4C3=O)nc2c1
InChIKey: JFWBHETVYAXZHJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.39, ALogP 3.15, HBA 5, HBD 0, PSA 59.5, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(OCCCF)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: SWRJCXLJNMIGJO-FMIVXFBMSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.48, ALogP 3.78, HBA 3, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1Oc1ccc(Cl)cc1
InChIKey: WIUKFHIXYFBDBO-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 377.79, ALogP 5.65, HBA 5, HBD 0, PSA 78.15, QED 0.34
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: UZKJSQCXBLTZFH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.88, ALogP 2.25, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): Cc1c(CCC(=O)NCc2ccc(F)cc2)c(=O)oc2cc(O)ccc12
InChIKey: IDAXTMAOAUARQS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 355.37, ALogP 3.2, HBA 4, HBD 2, PSA 79.54, QED 0.69
Compound (SMILES): Cc1ccc2cc(C#N)c(NCCN=C(S)NCCCN3CCOCC3)nc2c1
InChIKey: BYPBUCYYZAEHDB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.56, ALogP 2.42, HBA 6, HBD 3, PSA 85.57, QED 0.27
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C/C(C)=C/c2ccccc2)C1
InChIKey: VZLZWBUPBPQWIB-SAPNQHFASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 314.47, ALogP 3.67, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COc1ccc(CN=C(S)NCc2ccc(F)cc2)cc1
InChIKey: ULZKJDQJNCDALU-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 304.39, ALogP 3.41, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3ccc(C(=O)NCc4ccccc4Cl)cc32)cc1
InChIKey: LUGRWGFXDQVFLH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 567.05, ALogP 4.99, HBA 6, HBD 2, PSA 102.2, QED 0.29
Compound (SMILES): S=C(NCCc1ccc(Cl)cc1)NC1CCCC1
InChIKey: CFVBMPLWDGWVOY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 282.84, ALogP 3.29, HBA 1, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): N#Cc1cn(Cc2ccccc2)c2ccccc12
InChIKey: DMYNZVMECAXLQU-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 232.29, ALogP 3.56, HBA 2, HBD 0, PSA 28.72, QED 0.66
Compound (SMILES): S=C(Nc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: TZTGPKPSFAHZFS-JXMROGBWSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 337.49, ALogP 3.71, HBA 2, HBD 1, PSA 18.51, QED 0.86
Compound (SMILES): Cc1ccc(-c2nnc(CSc3nnc(COc4cccc5ccccc45)n3-c3ccccc3)o2)cc1
InChIKey: WCVSEYBAUIPDKB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 505.6, ALogP 6.65, HBA 8, HBD 0, PSA 78.86, QED 0.21
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1-c1ccccc1
InChIKey: FEYRMXBCLPKSIJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 237.26, ALogP 3.53, HBA 1, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): Cc1c(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)c2ccccc2n1C
InChIKey: XUPRUNUGPGVWPP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.51, ALogP 5.32, HBA 3, HBD 1, PSA 28.4, QED 0.59
Compound (SMILES): c1ccc(OCCSc2nnnn2C2CCCCC2)cc1
InChIKey: OBEVICZVSRHMBU-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 304.42, ALogP 3.35, HBA 6, HBD 0, PSA 52.83, QED 0.6
Compound (SMILES): O=C1C2=C(SCCS2)C(=O)N1c1ccccc1
InChIKey: FQEBEMGOPCBXPY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.34, ALogP 2.25, HBA 4, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): COc1ccc(OC)c(C2=NO[C@@H]3C(=O)N(c4cc(Cl)ccc4OC)C(=O)[C@H]23)c1
InChIKey: HEMJQAJNSHUMBM-AEFFLSMTSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.82, ALogP 2.66, HBA 7, HBD 0, PSA 86.66, QED 0.7
Compound (SMILES): CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Br)s1
InChIKey: WSGMAVJFMNUYJP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.46, ALogP 2.91, HBA 5, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccco2)s1
InChIKey: HRBYKMMGPASSCJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.42, ALogP 4.11, HBA 7, HBD 0, PSA 89.44, QED 0.52
Compound (SMILES): Cc1cccc[n+]1C1C(c2ccc([N+](=O)[O-])cc2)C(C#N)=C([C-](C#N)C#N)NC1(O)C1CC1
InChIKey: VPFRCQCGNFASQJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.46, ALogP 2.62, HBA 7, HBD 2, PSA 150.65, QED 0.31
Compound (SMILES): Cn1cc(C(=O)NC2CCCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: NJAWNZOEVGQNDR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 431.56, ALogP 2.78, HBA 5, HBD 1, PSA 88.48, QED 0.75
Compound (SMILES): CC1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: BVICPUDXIYCVHR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.41, ALogP 4.53, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): C=CCSc1n[nH]c(-c2cccs2)n1
InChIKey: RPRQETFEPUYFMP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 223.33, ALogP 2.81, HBA 4, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): C=CCn1c(-c2ccccc2)cnc1S
InChIKey: HTTGXBLUWOXTPY-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 216.31, ALogP 3.02, HBA 3, HBD 1, PSA 17.82, QED 0.62
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2Cl)C(=O)/C1=C/Nc1ccc(F)cc1
InChIKey: OLESFQDNHFDXHZ-NTEUORMPSA-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 373.77, ALogP 3.05, HBA 4, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): CCOC(=O)C1CCN(C(c2cc3ccc(C)cc3nc2O)c2nnnn2C2CCCCC2)CC1
InChIKey: DYHDEBZAEABVAM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.6, ALogP 4.11, HBA 9, HBD 1, PSA 106.26, QED 0.53
Compound (SMILES): CCn1nc(C(=O)Nc2ccc3nc(C)sc3c2)c2ccccc2c1=O
InChIKey: NGYAKBHCYOLXTI-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 364.43, ALogP 3.59, HBA 6, HBD 1, PSA 76.88, QED 0.6
Compound (SMILES): Cc1ccc(C)c(Nc2nc3nonc3nc2N2CCOCC2)c1
InChIKey: SRSCRCGZMXFGJT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.36, ALogP 2.21, HBA 8, HBD 1, PSA 89.2, QED 0.78
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3noc4c3CCCCC4)n2)cc1
InChIKey: QOEZQZACWCYCAQ-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 350.42, ALogP 3.75, HBA 5, HBD 1, PSA 72.95, QED 0.73
Compound (SMILES): Fc1ccccc1Cn1nnc(-c2ccc3c(c2)OCO3)n1
InChIKey: MFMWUVIUQORIOZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.28, ALogP 2.26, HBA 6, HBD 0, PSA 62.06, QED 0.74
Compound (SMILES): Cn1c(NCCO)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIKey: WKJJXCAFETYXJF-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.44, ALogP 2.61, HBA 5, HBD 2, PSA 67.15, QED 0.9
Compound (SMILES): C=CCC(CC=C)(C(=O)O)c1ccccc1
InChIKey: MPYFESWSFJLBHO-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 216.28, ALogP 3.16, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1sc2ncnc(SCc3nnc(-c4ccccc4)o3)c2c1C
InChIKey: PNJABCDGUHWOMR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 354.46, ALogP 4.65, HBA 7, HBD 0, PSA 64.7, QED 0.39
Compound (SMILES): CN(CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)Cc1ccc(C(C)(C)C)cc1.O=C(O)C(=O)O
InChIKey: FVLYRGOTIZADHB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.67, ALogP 4.31, HBA 5, HBD 2, PSA 90.87, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3Cl)o2)cc1
InChIKey: SSWSMOFPKKPGBV-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 327.77, ALogP 4.86, HBA 3, HBD 1, PSA 51.47, QED 0.74
Compound (SMILES): CCCCCCCCNc1nc(Cl)nc(NCc2ccco2)n1
InChIKey: ZPLCZWCJNKXDMT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.86, ALogP 4.5, HBA 6, HBD 2, PSA 75.87, QED 0.59
Compound (SMILES): CCN(CC)C(=O)C(=O)Nc1ccc(F)c(Cl)c1
InChIKey: IKAOAJGNCPUPSU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 272.71, ALogP 2.29, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Oc1ccc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIKey: BXWYJTBINWJUMP-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 325.37, ALogP 4.58, HBA 4, HBD 1, PSA 58.9, QED 0.6
Compound (SMILES): CCOc1ccc(Nc2oc(-c3cccs3)nc2C#N)cc1
InChIKey: FMTSGSSQHGVHDZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.37, ALogP 4.42, HBA 6, HBD 1, PSA 71.08, QED 0.76
Compound (SMILES): CC1CCN(c2oc(Cc3cccc4ccccc34)nc2C#N)CC1
InChIKey: VCBAMHBXHPKNGD-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 331.42, ALogP 4.53, HBA 4, HBD 0, PSA 53.06, QED 0.71
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N3N=C(CCOC)CC3(O)C(F)(F)F)ccc21
InChIKey: LGUSAYONGHTULV-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 398.39, ALogP 2.85, HBA 6, HBD 1, PSA 79.95, QED 0.84
Compound (SMILES): CCC(=O)N1CCN(CCNC=C2C(=O)N(C)C(=O)N(C)C2=O)CC1
InChIKey: LXLQZXKZMGUYFN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.41, ALogP -0.94, HBA 6, HBD 1, PSA 93.27, QED 0.39
Compound (SMILES): CC1(C)CC(=O)C(C(O)c2cccc([N+](=O)[O-])c2)C(C)(C)N1
InChIKey: RAWHSNLAWGRMQI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 306.36, ALogP 2.36, HBA 5, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): CCN(CC)P(=O)(/C(Cl)=C\Nc1c(C)n(C)n(-c2ccccc2)c1=O)N(CC)CC
InChIKey: VEGMBRXZBCHKEC-MNDPQUGUSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 453.96, ALogP 4.81, HBA 5, HBD 1, PSA 62.51, QED 0.52
Compound (SMILES): O=C(c1ccccc1Sc1ccc([N+](=O)[O-])cc1Cl)N1CCOCC1
InChIKey: HXYXDUVHHBKBPS-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 378.84, ALogP 3.87, HBA 5, HBD 0, PSA 72.68, QED 0.6
Compound (SMILES): Cc1c(O)ccc2c(CN3CCN(C/C=C/c4ccccc4)CC3)cc(=O)oc12
InChIKey: NFMZMZWHQXXIGM-VMPITWQZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.48, ALogP 3.64, HBA 5, HBD 1, PSA 56.92, QED 0.67
Compound (SMILES): CCCCn1c2c(c(=O)n(C)c1=O)C(c1ccc(OC)cc1)N1CCCCCC1=N2
InChIKey: RYDLVLYZMASOMD-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 410.52, ALogP 3.36, HBA 7, HBD 0, PSA 68.83, QED 0.76
Compound (SMILES): CCOc1cc(S(=O)(=O)n2c(C)nc3ccccc32)ccc1F
InChIKey: LQMXWRTXYATXIX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 334.37, ALogP 3.12, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)NCc1ccc(Cl)cc1
InChIKey: PJDTXKXYVQXBSD-FPYGCLRLSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.75, ALogP 4.18, HBA 4, HBD 1, PSA 81.47, QED 0.44
Compound (SMILES): CN(C)c1ccc(P(=O)(Nc2ccccc2)N2CCOCC2)c(NC(=O)c2cccs2)c1
InChIKey: PSBAQABNTCUBRD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 470.54, ALogP 4.33, HBA 5, HBD 2, PSA 73.91, QED 0.5
Compound (SMILES): COc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2OC)ccc1O
InChIKey: ZRONGYGNCHSBHS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.41, ALogP 4.18, HBA 5, HBD 2, PSA 71.03, QED 0.71
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCN3CCOCC3)Cc3nnnn3C(C)(C)CC)cc2c1
InChIKey: ONTPXHSQUSWZLP-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.62, ALogP 2.81, HBA 10, HBD 1, PSA 101.66, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)c1
InChIKey: OZQHMRMQRYSEKF-UDWIEESQSA-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 459.46, ALogP 3.79, HBA 5, HBD 3, PSA 128.95, QED 0.38
Compound (SMILES): COc1ccc(C(=O)CCC(C)(C)[N+](=O)[O-])cc1
InChIKey: GSCFVLPLFWNRMX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 251.28, ALogP 2.71, HBA 4, HBD 0, PSA 69.44, QED 0.44
Compound (SMILES): C#CCNC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1
InChIKey: WAAHKBSDZWHARF-MAUKXSAKSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 397.39, ALogP 2.96, HBA 4, HBD 2, PSA 67.79, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)no1
InChIKey: NUBDDNLQWTWUOY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.39, ALogP 2.75, HBA 8, HBD 2, PSA 124.93, QED 0.52
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc3cc(Cl)ccc3o2)cc1OC
InChIKey: BQPJMKOAADTKTH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.89, ALogP 3.95, HBA 6, HBD 1, PSA 73.59, QED 0.57
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCCC3)nc2c1
InChIKey: DQLXRLGAWZKJIP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 492.56, ALogP 3.28, HBA 8, HBD 1, PSA 110.58, QED 0.3
Compound (SMILES): Cc1cc(C)c[n+](-c2[n-]c(=O)sc2C=NNC(=O)c2cccnc2)c1
InChIKey: BSXHMEDNIOVSBH-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 59700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 353.41, ALogP 1.12, HBA 5, HBD 1, PSA 89.4, QED 0.43
Compound (SMILES): CC(Nc1ccccc1)c1ccncc1
InChIKey: GKIQEMNPCOCAJX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 198.27, ALogP 3.25, HBA 2, HBD 1, PSA 24.92, QED 0.82
Compound (SMILES): CC(=O)OCCNC(=O)c1cc2ccccc2oc1=O
InChIKey: UMIDGISCWOTJED-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.26, ALogP 1.09, HBA 5, HBD 1, PSA 85.61, QED 0.51
Compound (SMILES): O=C(c1ccc(COc2ccc(F)cc2)o1)n1cc(Br)cn1
InChIKey: LMDCNZJFAGLUFN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.16, ALogP 3.65, HBA 5, HBD 0, PSA 57.26, QED 0.71
Compound (SMILES): O=C(NNc1ccnc2cc(Cl)ccc12)C1CCCCC1
InChIKey: VHVQFZLVXHXBAN-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 303.79, ALogP 3.91, HBA 3, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3c(=O)o2)c1)c1ccccc1
InChIKey: SELRREFXULUALP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.35, ALogP 4.11, HBA 4, HBD 1, PSA 72.2, QED 0.61
Compound (SMILES): CCCNC(=O)c1ccc2c(O)c(O)c(-c3ccsc3)nc2c1
InChIKey: XZIIJLBABZCNKL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 328.39, ALogP 3.51, HBA 5, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): Nn1c(SCc2cn3ccsc3n2)nnc1-c1ccncc1
InChIKey: YJZSIXUYOXPFHM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.41, ALogP 2.06, HBA 9, HBD 1, PSA 86.92, QED 0.46
Compound (SMILES): Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Nc1cccc(Cl)c1
InChIKey: YOMCMCXNHFXHSG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.87, ALogP 4.49, HBA 2, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): COc1ccccc1C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIKey: SGAGFGHDYMXSAK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.41, ALogP 3.84, HBA 6, HBD 1, PSA 69.68, QED 0.76
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: DLKBAAHPPMKIGM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.4, ALogP 4.53, HBA 3, HBD 1, PSA 47.56, QED 0.59
Compound (SMILES): CCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1
InChIKey: UDCRKLGIJJVBRP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 339.89, ALogP 3.94, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): C=CCc1c(C)nc(SC)nc1Nc1ccccc1
InChIKey: ZIDHKBXHAVJWKD-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 271.39, ALogP 3.98, HBA 4, HBD 1, PSA 37.81, QED 0.51
Compound (SMILES): CCCCN(CC)CCNC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: JDEWFFZAJYWXGB-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 482.67, ALogP 3.25, HBA 6, HBD 2, PSA 80.81, QED 0.48
Compound (SMILES): Fc1ccccc1-c1nc(NC2CCCC2)c2ccccc2n1
InChIKey: AFMHHHMLWNYSDD-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7480 nM (pChEMBL 5.125999927520752)
Descriptors: MW 307.37, ALogP 4.79, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): COc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1Cl
InChIKey: LABDFAOKPOIAGQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.86, ALogP 3, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2c(Cl)cccc2Cl)o1
InChIKey: JHFZUBRZBBYWKQ-AWEZNQCLSA-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 430.36, ALogP 5.74, HBA 6, HBD 0, PSA 68.46, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)CN(Cc1ccncc1)C2
InChIKey: ANBLLTLCJCFSGM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.41, ALogP 0.94, HBA 4, HBD 0, PSA 53.51, QED 0.83
Compound (SMILES): Cc1cc(-c2cccc3ccccc23)c(C)cn1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: WYYNURKIHOECRZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 233.31, ALogP 4.52, HBA 1, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): Nc1ccc(-c2nc3cc(-c4nc5ccccc5o4)ccc3[nH]2)cc1
InChIKey: UXSGJSHUANWDRS-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.36, ALogP 4.62, HBA 4, HBD 2, PSA 80.73, QED 0.46
Compound (SMILES): CCOc1ccc(Cc2noc3c2C(=O)CC(C)(C)C3)cc1OCC
InChIKey: OHSSFPHALMYHDC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.42, ALogP 4.22, HBA 5, HBD 0, PSA 61.56, QED 0.79
Compound (SMILES): COc1cc(C2C3C(=O)N(Cc4ccccc4)C(=O)C3ON2c2ccccc2)cc(OC)c1O
InChIKey: JDDXPORSFCQZGP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.49, ALogP 3.46, HBA 7, HBD 1, PSA 88.54, QED 0.56