lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2c(NC(=O)c3ccco3)c(C#N)c3nc4ccccc4nc32)cc1
InChIKey: NVEWRZOTEWLEOS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.41, ALogP 4.3, HBA 7, HBD 1, PSA 105.97, QED 0.47
Compound (SMILES): CC(C)(C)Nc1nc(-c2ccccn2)nc2ccccc12
InChIKey: ANHHGBGCYMUJMS-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  4075 nM (pChEMBL 5.389999866485596)
Descriptors: MW 278.36, ALogP 3.9, HBA 4, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): O=c1c(-c2ccco2)[n+]([O-])c2ccccc2n1OCc1ccccc1
InChIKey: RNKULPYMNVCMTI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 334.33, ALogP 2.52, HBA 5, HBD 0, PSA 71.31, QED 0.42
Compound (SMILES): COC(=O)c1cc(C)nc2c1c(=O)nc(SCc1c(C)cc(C)cc1C)n2C1CC1
InChIKey: MRDAQVUWZRQPMB-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 423.54, ALogP 4.44, HBA 7, HBD 0, PSA 74.08, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc1C
InChIKey: SEZGQWZDAFYNQP-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 352.38, ALogP 4.45, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): Cc1ccc(-n2c(C)cc(C3N=C(N)Nc4nc5ccccc5n43)c2C)c(C)c1
InChIKey: IQCCIAHFNGIBEN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.49, ALogP 4.35, HBA 6, HBD 2, PSA 73.16, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CCCS(=O)(=O)c1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1
InChIKey: ZPOVQBOFTXCRKF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 573.98, ALogP 5.03, HBA 8, HBD 1, PSA 116.71, QED 0.34
Compound (SMILES): Cc1occc1C(=O)Nc1ccc2c(c1)OCO2
InChIKey: CLSNBQPWMBPZCI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 245.23, ALogP 2.57, HBA 4, HBD 1, PSA 60.7, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(C)c(C)c3)c2=O)c(OC)c1
InChIKey: NHANYQUWFGOOMZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.47, ALogP 2.85, HBA 8, HBD 1, PSA 100.27, QED 0.5
Compound (SMILES): CCn1c2ccccc2c2nnc(NN)nc21
InChIKey: XYDZEWLSHNZMFH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 228.26, ALogP 1.28, HBA 6, HBD 2, PSA 81.65, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(CSc2ccccn2)cc1
InChIKey: UVWXGWFQCQCRDQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.42, ALogP 4.63, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): O=C1CC(N2CCC(n3c(O)nc4ccccc43)CC2)C(=O)N1Cc1ccccc1
InChIKey: AAAWRDCWFBVNLC-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 404.47, ALogP 2.71, HBA 6, HBD 1, PSA 78.67, QED 0.68
Compound (SMILES): O=C(O)COc1ccc(NC(=O)c2ccco2)cc1
InChIKey: DTOMBNXXWIJNMJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.23, ALogP 2, HBA 4, HBD 2, PSA 88.77, QED 0.86
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1
InChIKey: RUDIQLAFCLKQJS-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 478.53, ALogP 2.42, HBA 8, HBD 2, PSA 142.32, QED 0.33
Compound (SMILES): CCNC(=S)N(Cc1cccs1)Cc1cc2cc(OCC)ccc2nc1O
InChIKey: PKFQBDZBACTGTJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.56, ALogP 4.3, HBA 5, HBD 2, PSA 57.62, QED 0.58
Compound (SMILES): COC(=O)c1cc2c(C)cc3ccc(C)cn3c-2c1C(=O)OC
InChIKey: MUMHEBGBGAADOM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.34, ALogP 3.23, HBA 5, HBD 0, PSA 57.01, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)Cc2coc3cc(C)c(C(C)C)cc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: DJDDVTWQJZNHTH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.59, ALogP 4.08, HBA 6, HBD 1, PSA 98.08, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)NCCc2cccs2)cc1
InChIKey: IYRCUWHTWBZDJU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.35, ALogP 3.03, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)Nc2nc3cc(S(=O)(=O)NC4=NCCCCC4)ccc3s2)cc1
InChIKey: WDJQTYXRRRRHRI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 536.66, ALogP 3.52, HBA 9, HBD 2, PSA 143.89, QED 0.44
Compound (SMILES): COCCn1cc(C(=O)N2CCC(C)CC2)c2c3ccccc3n(C)c2c1=O
InChIKey: NVJXEMYYMSDBAO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.48, ALogP 3.01, HBA 5, HBD 0, PSA 56.47, QED 0.7
Compound (SMILES): Cc1cnc(C(=O)Nc2ccc(C(C)C)cc2)cn1
InChIKey: JTBCFXDDIDPNHA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.32, ALogP 3.16, HBA 3, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)N(CC)CC)cc2)cc1
InChIKey: FOUXDMSQCFELCX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.42, ALogP 4.15, HBA 3, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): Cc1ccc(-n2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1
InChIKey: UCQNSZUHSGVQEX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.38, ALogP 2.64, HBA 6, HBD 0, PSA 65.6, QED 0.58
Compound (SMILES): COc1cccc(NC(=O)c2ccc3c(c2)N(C)CCS3)c1
InChIKey: BHAMMWKHLNTDIK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.41, ALogP 3.49, HBA 4, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): Clc1ccccc1Nc1nnc(-c2ccncc2)s1
InChIKey: KYLJEAUZXBZHNF-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 288.76, ALogP 4, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): N#Cc1c2c(c(NCCCN3CCOCC3)n3c1nc1ccccc13)CCC2
InChIKey: OIXXVTLALOIFRP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.48, ALogP 2.98, HBA 6, HBD 1, PSA 65.59, QED 0.69
Compound (SMILES): CN(C)c1ccc(C(=S)N2CCCCCC2)cc1
InChIKey: LCXVGNOQGLAQCQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.42, ALogP 3.3, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CN(C(=O)c1cccc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)c1)C1CCCCC1
InChIKey: ALYAOXJHOKHNAP-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 444.54, ALogP 5.06, HBA 6, HBD 1, PSA 76.58, QED 0.59
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)NCCc1ccc(F)cc1
InChIKey: SHRQPWFWJRKQKS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.84, ALogP 4.24, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): O=C(/C(=C(/[O-])c1ccc(Cl)cc1)[n+]1ccc2ccccc2c1)c1ccccc1
InChIKey: RJQZZETUEWXOLB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.85, ALogP 4.35, HBA 2, HBD 0, PSA 44.01, QED 0.23
Compound (SMILES): CC(C)(C)n1nc(C2CC2)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: GTVJMLKPCKBNMX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 332.84, ALogP 4.81, HBA 3, HBD 2, PSA 58.95, QED 0.85
Compound (SMILES): Cc1ccccc1NC(NC(=O)c1cccs1)C(Cl)(Cl)Cl
InChIKey: MTFYKRYBPFVMLN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.7, ALogP 4.59, HBA 3, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)n1
InChIKey: TVRYELZLIXRFFE-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 423.85, ALogP 4.26, HBA 7, HBD 1, PSA 94.32, QED 0.6
Compound (SMILES): Cc1ccc2nc(SCC(=O)N3c4ccccc4CC3C)c(C)cc2c1
InChIKey: DJDYZPPLJNLDDY-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 362.5, ALogP 4.92, HBA 3, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(-c3noc(-c4ccccc4OC)n3)c(OC)n2)cc1
InChIKey: UXOPLOGRXQONJV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.41, ALogP 4.49, HBA 7, HBD 0, PSA 79.5, QED 0.48
Compound (SMILES): CC(C)n1c(S)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: BIPXEDYGKRHJHF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.29, ALogP 0.29, HBA 6, HBD 2, PSA 72.68, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: SYYGCUIJYTVYGN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 444.92, ALogP 4.33, HBA 6, HBD 1, PSA 87.95, QED 0.55
Compound (SMILES): O=C(Oc1ccc(OC(=O)N2CCOCC2)cc1)c1ccccc1
InChIKey: GQVVZYTZZMUFEZ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 327.34, ALogP 2.74, HBA 5, HBD 0, PSA 65.07, QED 0.64
Compound (SMILES): CCc1nc(N)c(C#N)c(-c2ccc(O)c(OC)c2)c1C
InChIKey: JDEGETYTXUWVJF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.33, ALogP 2.79, HBA 5, HBD 2, PSA 92.16, QED 0.9
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(OC(F)(F)F)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: QOKMCYCCJICRHC-BZZCMJIQSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 689.71, ALogP 6.38, HBA 6, HBD 0, PSA 81.08, QED 0.16
Compound (SMILES): Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4ccc5c(c4)OCO5)sc3C)ccc21
InChIKey: LINHYWKZVCNAMQ-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 511.6, ALogP 5.54, HBA 6, HBD 1, PSA 80.76, QED 0.38
Compound (SMILES): c1ccc(-c2cnnc(N3CCCCC3)n2)cc1
InChIKey: JTVWLUARBXFHSK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 240.31, ALogP 2.53, HBA 4, HBD 0, PSA 41.91, QED 0.81
Compound (SMILES): COc1ccc2nc(N3CCCC(C(=O)NCCCN4CCN(C)CC4)C3)sc2c1
InChIKey: FIOBDPCCLWNSCI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.61, ALogP 2.28, HBA 7, HBD 1, PSA 60.94, QED 0.68
Compound (SMILES): Clc1ccc2nnnc(-c3ccccc3)c2c1
InChIKey: FAONSHXBPKBFFM-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 24770 nM (pChEMBL 4.610000133514404)
Descriptors: MW 241.68, ALogP 3.35, HBA 3, HBD 0, PSA 38.67, QED 0.66
Compound (SMILES): Cc1nc(SCC(=O)c2cccs2)c2oc3ccccc3c2n1
InChIKey: DDXLMKGMXCUBRM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.43, ALogP 4.72, HBA 6, HBD 0, PSA 55.99, QED 0.31
Compound (SMILES): CCN(CC)CCCNc1cc(C(F)(F)F)c(C#N)c2nc3ccccc3n12
InChIKey: QNAGZQHUKLXZAC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 389.43, ALogP 4.52, HBA 5, HBD 1, PSA 56.36, QED 0.6
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccco2)n1)N1c2ccccc2Sc2ccccc21
InChIKey: QOZALNOHRPCVTH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.49, ALogP 4.99, HBA 6, HBD 1, PSA 75.02, QED 0.48
Compound (SMILES): CCCCCC(=O)N1CCCC(c2nc(-c3ccc(OC)cc3)no2)C1
InChIKey: GHXVOJCMKPUIPO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.45, ALogP 4.03, HBA 5, HBD 0, PSA 68.46, QED 0.7
Compound (SMILES): O=C(Nc1nnc(S)s1)c1ccco1
InChIKey: HGXFKPINWJTKBM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 227.27, ALogP 1.67, HBA 6, HBD 2, PSA 68.02, QED 0.6
Compound (SMILES): C=CCNc1nc(-c2ccc(OC)cc2OC)cs1.Cl
InChIKey: FGQAKTRLJLGYHD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 276.36, ALogP 3.43, HBA 5, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): CC(=O)N1CCc2cc(NN=C3C(=O)CC(C)(C)CC3=O)ccc21
InChIKey: WTJDAIUHHYUASO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 327.38, ALogP 2.32, HBA 5, HBD 1, PSA 78.84, QED 0.85
Compound (SMILES): N#Cc1sc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c2c1N
InChIKey: NXPLOWTYCPHLMP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.89, ALogP 5.8, HBA 5, HBD 1, PSA 62.7, QED 0.49
Compound (SMILES): COc1ccc(-c2nn(C)c3sc(C(=O)NCCN(C)C)cc23)cc1OC
InChIKey: WMXYUAQNTGSLRK-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  6360 nM (pChEMBL 5.197000026702881)
Descriptors: MW 388.49, ALogP 2.61, HBA 7, HBD 1, PSA 68.62, QED 0.67
Compound (SMILES): CN1CCN(c2ncc3ncc(=O)n(C)c3n2)CC1
InChIKey: WDXDUXXCVWPLGE-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 260.3, ALogP -0.52, HBA 7, HBD 0, PSA 67.15, QED 0.69
Compound (SMILES): Cc1nc(C)c2c(O)cc(-c3ccccc3)nc2n1
InChIKey: WSWKTGGWKWOTTN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.29, ALogP 3.01, HBA 4, HBD 1, PSA 58.9, QED 0.72
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)N2CCCCC2)CC1
InChIKey: QVGPTFJVVDPZLT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.91, ALogP 2.5, HBA 3, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): CCn1nc(NC(=O)c2ccco2)c2cc3ccccc3nc21
InChIKey: RQRZNPFREUJHFQ-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 306.33, ALogP 3.45, HBA 5, HBD 1, PSA 72.95, QED 0.63
Compound (SMILES): CCC1(C)CC(C(=N)S)CCO1
InChIKey: NHIYLBXZECILLA-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 187.31, ALogP 2.49, HBA 2, HBD 2, PSA 33.08, QED 0.39
Compound (SMILES): O=C1OCc2cccc3cccc1c23
InChIKey: UKOVZLWSUZKTRL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 184.19, ALogP 2.51, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccccc2N)C1
InChIKey: OTXAFOILXFABSQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.43, ALogP 3.43, HBA 5, HBD 1, PSA 78.62, QED 0.66
Compound (SMILES): CC1CCCCN1c1ncnc2ccccc12.Cl
InChIKey: LTQCFRPKEDAOIK-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 8389 nM (pChEMBL 5.079999923706055)
Descriptors: MW 227.31, ALogP 3.01, HBA 3, HBD 0, PSA 29.02, QED 0.75
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N4CCOCC4)nc32)c1
InChIKey: MKWIABDPSURUEB-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 465.46, ALogP 3.03, HBA 8, HBD 0, PSA 82.37, QED 0.45
Compound (SMILES): Oc1cc(-c2ccccc2)c2ccccc2c1
InChIKey: UHEFACWYBYZURZ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 220.27, ALogP 4.21, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): c1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)cc1
InChIKey: FAJCGZHBOLNVBI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.45, ALogP 4.48, HBA 7, HBD 0, PSA 48.65, QED 0.5
Compound (SMILES): Cc1nn(-c2cc(C)c3ccccc3n2)c2c1CCC2
InChIKey: FVPZCMUCLSCJRP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 263.34, ALogP 3.53, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): COc1ccc(CCN2C(=O)C(Oc3ccccc3C)C2c2ccc3c(c2)OCO3)cc1OC
InChIKey: FWPZGTYLQBSQJB-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 461.51, ALogP 4.31, HBA 6, HBD 0, PSA 66.46, QED 0.47
Compound (SMILES): Cc1sc(NC(=O)/C=C/c2ccc3c(c2)OCO3)nc1-c1ccccc1
InChIKey: RWAFFTBFBQFHHS-CSKARUKUSA-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 364.43, ALogP 4.5, HBA 5, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): COc1ccccc1-n1cnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: VVOAXCAXZUOSEE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.58, ALogP 1.9, HBA 8, HBD 0, PSA 97.63, QED 0.48
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1nc(-c1ccccc1)n2CCN1CCCC1
InChIKey: HMZARAZFAWELQM-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.58, ALogP 3, HBA 8, HBD 0, PSA 68.54, QED 0.46
Compound (SMILES): CCCn1c2ccccc2c2nc3ccccc3nc21
InChIKey: SCWSDOZTDXPEKI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.33, ALogP 4.15, HBA 3, HBD 0, PSA 30.71, QED 0.54
Compound (SMILES): O=C1CC(c2cccc(Br)c2)c2cc3c(cc2N1)CCC3
InChIKey: JQUGQXGGDXGFKW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 342.24, ALogP 4.41, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(O)CCCCCCCCCC(=O)c1cccs1
InChIKey: OICVGBWQVSUMAO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.4, ALogP 4.53, HBA 3, HBD 1, PSA 54.37, QED 0.48
Compound (SMILES): COc1ccc(-c2nc3ccccn3c2Cl)cc1
InChIKey: HKIYOGUMCXKKRW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.71, ALogP 3.66, HBA 3, HBD 0, PSA 26.53, QED 0.7
Compound (SMILES): CC1CCCC(NC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)C1C
InChIKey: NSSUXYQMXSEYIM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 445.59, ALogP 2.88, HBA 5, HBD 1, PSA 88.48, QED 0.78
Compound (SMILES): COc1ccccc1NCCC(=O)OCC(=O)NCc1ccco1
InChIKey: SCSFJMDUILKHSZ-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 332.36, ALogP 1.95, HBA 6, HBD 2, PSA 89.8, QED 0.68
Compound (SMILES): CC(C)(C)C(=O)c1sc(Nc2ccccc2)nc1N
InChIKey: ZBWOXOUOMPHDLR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.38, ALogP 3.7, HBA 5, HBD 2, PSA 68.01, QED 0.84
Compound (SMILES): O=c1oc2c(CN3CCOCC3)c(O)c(Cl)cc2c2c1CCC2
InChIKey: FNHDCMLVRBZQCW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.79, ALogP 2.47, HBA 5, HBD 1, PSA 62.91, QED 0.85
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)cc2C(F)(F)F)n1
InChIKey: JOIBUOSJONQSSB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.3, ALogP 3.71, HBA 5, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): CNC(=O)[C@@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BGSWSYNOZJKVDX-SFDCBXKLSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 544.74, ALogP 1.06, HBA 9, HBD 4, PSA 134.42, QED 0.28
Compound (SMILES): CCOC(=O)C(CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl
InChIKey: WCEQHYBVVNNHCD-CLFYSBASSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.89, ALogP 2, HBA 8, HBD 1, PSA 98.98, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCSc2c[nH]c3ccccc23)cc1
InChIKey: FMOUEYCXYJOECX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.58, ALogP 3.72, HBA 4, HBD 2, PSA 82.27, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1
InChIKey: UUZROGUPWOOGJA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.43, ALogP 3.02, HBA 5, HBD 2, PSA 97.64, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCc2ccccc2)CC(=O)C(C)(C)C)cc1
InChIKey: KRRAOBCOGQCLCS-IBGZPJMESA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.55, ALogP 4.28, HBA 3, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): Cc1cccc(CN2CCc3c(OCC(=O)N4CCCc5ccccc54)cccc3C2=O)c1
InChIKey: RKDMRRYYCOSMEG-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 440.54, ALogP 4.55, HBA 3, HBD 0, PSA 49.85, QED 0.58
Compound (SMILES): COc1ccc(CNc2nc3ccccc3n2CCN2CCCCC2)c(OC)c1
InChIKey: VUYAHXCPCFREIL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.52, ALogP 4.15, HBA 6, HBD 1, PSA 51.55, QED 0.62
Compound (SMILES): CCCCCCNC(=O)N[C@@H](C(=O)NCCC[C@H]1CN2C(=NC[C@@H]2Cc2ccccc2)N1CCc1cccc(OC)c1)C(C)C
InChIKey: UKLVQPBUKCHXHY-MZSJJGOWSA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 618.87, ALogP 5.01, HBA 6, HBD 3, PSA 98.3, QED 0.2
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1
InChIKey: FEWVXAXUJHNMPA-FMIVXFBMSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 305.42, ALogP 4.41, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Cn1c(NCc2ccccc2F)nc2ccccc21
InChIKey: FKBWWTCVWOXCOJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.3, ALogP 3.32, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)nc1
InChIKey: GUMUTRKQFWRANF-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.79, ALogP 4.51, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Nc1c(Cl)cc(-c2nc3cc(C(=O)NCCO)ccc3c(O)c2O)cc1Cl
InChIKey: HFXHZBSCKHKLQF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.24, ALogP 2.92, HBA 6, HBD 5, PSA 128.7, QED 0.42
Compound (SMILES): O=Nc1ccc(O)c2ncccc12
InChIKey: RZWRYPGAUIOOMK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 174.16, ALogP 2.34, HBA 4, HBD 1, PSA 62.55, QED 0.67
Compound (SMILES): COCCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c1O
InChIKey: QDXFZLLDEBIIIR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.48, ALogP 2.07, HBA 6, HBD 2, PSA 108.83, QED 0.58
Compound (SMILES): CC1CCc2sc3nc(N4CCN(CCO)CC4)n4ncnc4c3c2C1
InChIKey: LRXRJCKEVIFXLW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.5, ALogP 1.58, HBA 8, HBD 1, PSA 69.79, QED 0.75
Compound (SMILES): O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)NC(=O)NCc1ccco1
InChIKey: NQOUBPCFXSELIE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.5, ALogP 3.51, HBA 8, HBD 2, PSA 89.16, QED 0.46
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)CC(c2ccccc2)c2cc(Cl)ccc2O)cc1
InChIKey: GKTLATIRVIDXLX-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 423.94, ALogP 5.67, HBA 3, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): O=P1(Nc2ccc(Br)cn2)COc2ccccc2OC1
InChIKey: IJAWGDFBQNBAFK-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 355.13, ALogP 3.92, HBA 4, HBD 1, PSA 60.45, QED 0.83
Compound (SMILES): Nc1c(NCCC2=CCCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: OCXITSQBTTTWKI-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 23243 nM (pChEMBL 4.630000114440918)
Descriptors: MW 340.43, ALogP 2.47, HBA 5, HBD 3, PSA 92.91, QED 0.7