lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)OCCO4)cc1
InChIKey: DKKKWJDFHYDCBV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 491.49, ALogP 4.61, HBA 6, HBD 2, PSA 81.59, QED 0.41
Compound (SMILES): O=c1oc2ccccc2c(O)c1[C@H]1c2ccc(O)cc2Oc2c1c(=O)oc1ccccc21
InChIKey: AFUYGYGEPFCEIX-LJQANCHMSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 426.38, ALogP 4.6, HBA 7, HBD 2, PSA 110.11, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCc3ccc4c(c3)OCO4)cnn2-c2ccccc2Cl)CC1
InChIKey: SNDXEPYCBCYXIL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 539.03, ALogP 5.3, HBA 7, HBD 1, PSA 94.92, QED 0.47
Compound (SMILES): COc1cc(C(=O)NCCOc2ccccc2)c(Br)c(OC)c1OC
InChIKey: AYZHBCLKZQRFAG-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 410.26, ALogP 3.28, HBA 5, HBD 1, PSA 66.02, QED 0.68
Compound (SMILES): COCCNC(=O)c1onc(CCl)c1C(=O)OC
InChIKey: AITIVDXBZDTZCS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 276.68, ALogP 0.58, HBA 6, HBD 1, PSA 90.66, QED 0.46
Compound (SMILES): Cc1cccnc1NC(=O)CSc1nnc(Cc2ccccc2)o1
InChIKey: FBDJBWKFMHBQJG-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 340.41, ALogP 3.09, HBA 6, HBD 1, PSA 80.91, QED 0.69
Compound (SMILES): O=C(O)C(=O)O.O=S(=O)(c1ccc(F)cc1)N1CCN(CC(O)COc2ccccc2F)CC1
InChIKey: XLLPSNCMLVNXDY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.46, ALogP 1.71, HBA 5, HBD 1, PSA 70.08, QED 0.75
Compound (SMILES): CCC(C)NC(=O)CCCn1c(=O)c2cccn2c2ccccc21
InChIKey: ZLDZQTCVRKRLQY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.41, ALogP 2.95, HBA 4, HBD 1, PSA 55.51, QED 0.76
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NC1CC1
InChIKey: SIDJKKSBEXLILL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.42, ALogP 2.3, HBA 6, HBD 2, PSA 83.98, QED 0.62
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: DLSMZINFOOZQFN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.39, ALogP 3.03, HBA 7, HBD 0, PSA 126.9, QED 0.5
Compound (SMILES): CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: PYEJVZWJONWZIJ-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 459.57, ALogP 1.56, HBA 6, HBD 0, PSA 79.39, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc3c(c2)OCCO3)CC1
InChIKey: OOTYYBKURIDEQE-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 437.5, ALogP 3.65, HBA 6, HBD 1, PSA 80.34, QED 0.79
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2sccc2C#N)C(C)C)c1
InChIKey: ZFQXMQVJWYPPEU-SFHVURJKSA-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 445.5, ALogP 2.57, HBA 8, HBD 2, PSA 126.75, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc(SCc2nc(N)nc(Nc3ccc(C)cc3)n2)nc1N
InChIKey: CESOFQSQWIOBJN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.48, ALogP 2.35, HBA 11, HBD 3, PSA 154.82, QED 0.3
Compound (SMILES): O=c1oc(Nc2cccc(Cl)c2)nc2ccccc12
InChIKey: XFMFCABUVISWCB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 272.69, ALogP 3.59, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)C2c2ccccc2OC)cc1
InChIKey: XZHDEKSIBNNDCZ-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 441.48, ALogP 2.68, HBA 7, HBD 2, PSA 105.53, QED 0.41
Compound (SMILES): CCC1(CC)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O
InChIKey: FECCIQFGKNBYBM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.45, ALogP 1.38, HBA 5, HBD 3, PSA 121.6, QED 0.65
Compound (SMILES): CCOc1ccc(C(=O)n2cc(C(=O)OC)c3ccccc32)cc1OCC
InChIKey: HRISFEVCVPSWDU-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 367.4, ALogP 3.91, HBA 6, HBD 0, PSA 66.76, QED 0.62
Compound (SMILES): CC(=O)NCCNc1ccnc(-c2ccccc2C)n1
InChIKey: SAMQANATXFAQFE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.34, ALogP 2, HBA 4, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): CCc1c(C)nc2ncnn2c1NCc1cccs1
InChIKey: YZNKLZVDDQWJFE-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 273.36, ALogP 2.67, HBA 6, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): COc1cccc(CN(C)C(=O)c2cc(COc3ccc4ncccc4c3)on2)c1
InChIKey: GFYOMYZNYDJRHV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.44, ALogP 4.08, HBA 6, HBD 0, PSA 77.69, QED 0.46
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)ccc1Cl
InChIKey: AOJXJQCEZQFXHP-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 393.83, ALogP 4.87, HBA 5, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCC(Br)CC3)c([N+](=O)[O-])c2)c1
InChIKey: LIMSIRJRRDABGN-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 503.4, ALogP 3.92, HBA 5, HBD 2, PSA 118.57, QED 0.34
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1
InChIKey: ZMVNYNPGWPJVLS-JTQLQIEISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.88, ALogP 4.28, HBA 7, HBD 1, PSA 94.32, QED 0.57
Compound (SMILES): CCOc1cccc2cc(C(=O)Nc3cc(C)on3)c(=O)oc12
InChIKey: JXGKVXDTRKMMMP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.3, ALogP 2.74, HBA 6, HBD 1, PSA 94.57, QED 0.74
Compound (SMILES): CCOC(=O)CCc1c(C)nc2cc(-c3ccc(Cl)cc3)nn2c1O
InChIKey: WRNUNBLJSSJTJV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.81, ALogP 3.56, HBA 6, HBD 1, PSA 76.72, QED 0.7
Compound (SMILES): Cc1nc(CN2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cs1.Cl
InChIKey: MSCOFTXQJPJLEB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.52, ALogP 3.71, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NC2CCC2)c([N+](=O)[O-])c1
InChIKey: IYXCJAGBRHSYPL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.51, ALogP 3.99, HBA 5, HBD 3, PSA 127.36, QED 0.34
Compound (SMILES): CCC1CCCCN1C(=O)Nc1cc(Cl)ccc1OC
InChIKey: LKJUICXNJNDAAR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.8, ALogP 4.15, HBA 2, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)Cc2n[nH]c(-c3ccccc3)n2)n1
InChIKey: XURYBRJRUKYXKT-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 448.53, ALogP 4.37, HBA 4, HBD 2, PSA 90.56, QED 0.43
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1cccnc1
InChIKey: XVPBLPMEBBUYME-GDNBJRDFSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 446.94, ALogP 2.79, HBA 6, HBD 2, PSA 91.4, QED 0.42
Compound (SMILES): CCOC(=O)CCC(=O)N1CCOCCN(C(=O)CCC(=O)OCC)CCOCC1
InChIKey: LBLNKZSKQFFNOT-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 430.5, ALogP 0.38, HBA 8, HBD 0, PSA 111.68, QED 0.51
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccccc2F)CC1
InChIKey: MNXBUXSFHHLPQY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.51, ALogP 2.57, HBA 4, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): O=S(=O)(CC(CN1CCCC1)N1CCCC1)c1ccc2ccccc2c1
InChIKey: LCLHNZWVBURZBA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.53, ALogP 3.17, HBA 4, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): C#CCNc1nc(CC)nc2c1nnn2Cc1ccccc1F
InChIKey: UKBRVJKWGPYFBD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.34, ALogP 2.02, HBA 6, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)c4cccc(F)c4F)C3SC2)s1
InChIKey: JNUCJGIZYXZFRX-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 484.53, ALogP 2.27, HBA 8, HBD 2, PSA 112.49, QED 0.47
Compound (SMILES): CC1CCCN(Cc2c(O)ccc3c2O/C(=C\c2ccco2)C3=O)C1
InChIKey: QZDSHNHVLIJZHD-ZDLGFXPLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.39, ALogP 3.83, HBA 5, HBD 1, PSA 62.91, QED 0.86
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/c2nc(O)nc(O)c2[N+](=O)[O-])c1
InChIKey: VFQZTECEWXARRE-SNAWJCMRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 304.22, ALogP 1.87, HBA 8, HBD 2, PSA 152.52, QED 0.64
Compound (SMILES): CNc1nc(C)c(C#N)c(-c2ccccc2)c1C(C)=O
InChIKey: OJWPPALFXNULHP-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 265.32, ALogP 3.17, HBA 4, HBD 1, PSA 65.78, QED 0.87
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(c3ccc(-c4ccccc4)cc3)C2)CC1
InChIKey: OLOOEPLRHJSUOE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.57, ALogP 5.21, HBA 3, HBD 0, PSA 28.48, QED 0.59
Compound (SMILES): COc1ccc2cc3cc(C(=O)N4CCCCCC4)oc3nc2c1
InChIKey: CZABLRJHXWJQGM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.38, ALogP 4.01, HBA 4, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): O=c1c2c3c(sc2nnn1Cc1ccc(Br)cc1)CCCC3
InChIKey: NVKKTOXIDUITLO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.28, ALogP 3.54, HBA 5, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): COCCn1c(-c2ccc(F)cc2)nc2oc3cc(OC)ccc3c(=O)c2c1=O
InChIKey: HYXNMYQTQXKIOO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.37, ALogP 2.96, HBA 7, HBD 0, PSA 83.56, QED 0.48
Compound (SMILES): CCCCN(C)C(S)=Nc1ccc(Oc2ccccc2)cc1
InChIKey: FNBPTAPLLAZPCA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.45, ALogP 5.13, HBA 2, HBD 1, PSA 24.83, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2nnc(Cc3c[nH]c4ccccc34)s2)cc1
InChIKey: BRXUYAZRQGXKPF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.51, ALogP 5.16, HBA 4, HBD 2, PSA 70.67, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CSC(=S)N3CCN(c4ccccc4)CC3)n2)cc1
InChIKey: SBNINZCTEBOHRV-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 467.62, ALogP 3.55, HBA 9, HBD 2, PSA 92.43, QED 0.52
Compound (SMILES): CC(C)C1Cc2c(sc3c2c(=O)n(Cc2ccccc2)c2nncn32)CO1
InChIKey: AFHGDPJPBZUTBB-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 380.47, ALogP 3.25, HBA 7, HBD 0, PSA 61.42, QED 0.55
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1cc2ccccc2o1
InChIKey: QXXJKCVHFOPREC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.15, ALogP 4.45, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c3ccccc32)c1
InChIKey: WLMQAWLLLCVPHJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.56, ALogP 2.78, HBA 6, HBD 2, PSA 102.2, QED 0.4
Compound (SMILES): NC1=C(c2nc(O)c3ccccc3n2)C(=O)CN1CCO
InChIKey: MFZQBGUPZKMBLR-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 286.29, ALogP -0.16, HBA 7, HBD 3, PSA 112.57, QED 0.72
Compound (SMILES): Cc1nn(C)c(C)c1N1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIKey: JMLNXNGLKMEXFL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.23, ALogP 3.75, HBA 4, HBD 0, PSA 55.2, QED 0.6
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccc4c(c3)OCO4)ccc21
InChIKey: JQZXZKZCVIXVHW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.51, ALogP 2.19, HBA 6, HBD 1, PSA 102.01, QED 0.7
Compound (SMILES): O=C1CSC(c2cccnc2)N1Cc1cccnc1
InChIKey: BFGYHBRCKKVHIQ-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 271.35, ALogP 2.25, HBA 4, HBD 0, PSA 46.09, QED 0.86
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)Nc3ccc(C(C)C)cc3)cc12
InChIKey: MCMJWPRRWCYHCZ-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 344.41, ALogP 5.67, HBA 3, HBD 1, PSA 55.13, QED 0.52
Compound (SMILES): O=C(O)C1CC(=O)N(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1
InChIKey: XDBUJJZDYLSKDH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.23, ALogP 4.01, HBA 3, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): CCOc1ccccc1NC(=O)N1CCc2c(sc(C)c2CC)C1c1ccccc1
InChIKey: PCPVAKKLRYHPKS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.58, ALogP 6.2, HBA 3, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): COc1cc(CSc2ncc(CO)n2Cc2ccc(C)cc2)cc(OC)c1
InChIKey: XRZUCNBSNDPDJY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.5, ALogP 4.04, HBA 6, HBD 1, PSA 56.51, QED 0.59
Compound (SMILES): CCOc1ccc(CNC(=O)C2CCN(C(=O)c3ccc(-n4ccc5ccccc54)s3)CC2)cc1
InChIKey: YAQZJWHOJFHEKG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 487.63, ALogP 5.26, HBA 5, HBD 1, PSA 63.57, QED 0.39
Compound (SMILES): CCOC(=O)c1sc(N)nc1C(C)(C)C
InChIKey: FHWBJUACHJHCLH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.32, ALogP 2.2, HBA 5, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): C=CCN(C(=O)Cc1ccc(OC)cc1OC)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1
InChIKey: RILYDRNMAAQITR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 472.59, ALogP 3.99, HBA 7, HBD 0, PSA 85.8, QED 0.44
Compound (SMILES): CC(=O)c1c(C(C)=O)c(C)n(-c2nc(-c3ccc(Br)cc3)c(C)s2)c1C
InChIKey: VZWFXOMJNARCDK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.36, ALogP 5.69, HBA 5, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): CN(C)c1ccc(C(CNS(=O)(=O)c2cc(F)ccc2F)N2CCOCC2)cc1
InChIKey: BXHLKDMKGUJNKN-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 425.5, ALogP 2.38, HBA 5, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): O=C1N=NC2=C1c1c3ccccc3c(O)n1CC2
InChIKey: GOSZMUKZLYAKJV-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3029 nM (pChEMBL 5.519999980926514)
Descriptors: MW 239.23, ALogP 2.45, HBA 4, HBD 1, PSA 66.95, QED 0.77
Compound (SMILES): Cc1noc(C)c1N=Nc1ccc(Br)cc1C(=O)O
InChIKey: QSFIEXIXAROJPM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 324.13, ALogP 4.17, HBA 5, HBD 1, PSA 88.05, QED 0.86
Compound (SMILES): COc1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIKey: SZRCZRBFSIPIHK-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 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(-c2cc(C(=O)[O-])c3cc(Br)ccc3n2)s1.[K+]
InChIKey: LJDKGPSBCUJLBD-UHFFFAOYSA-M
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.22, ALogP 4.73, HBA 3, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): Cc1cccc(Cn2cc(C=O)c3ccccc32)c1
InChIKey: GRXZPUPSNRQSLN-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 249.31, ALogP 3.81, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: XILSJPAFFMSIJN-TZHCILSOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 633.75, ALogP 5.05, HBA 7, HBD 1, PSA 101.31, QED 0.27
Compound (SMILES): Oc1ccc(Br)cc1CNc1nccs1
InChIKey: YVNIFKOJTGUKGD-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 285.17, ALogP 3.22, HBA 4, HBD 2, PSA 45.15, QED 0.91
Compound (SMILES): C=CCN=C([S-])/C(=C(/O)c1ccc([N+](=O)[O-])cc1)[n+]1ccccc1
InChIKey: HIHLYOHDJQCISQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.39, ALogP 2.9, HBA 5, HBD 1, PSA 79.61, QED 0.13
Compound (SMILES): O=C(c1cc2c(s1)CCC2)N1C(=O)c2ccccc2S1(=O)=O
InChIKey: FVIFHSHIDLMOJH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.39, ALogP 2.22, HBA 5, HBD 0, PSA 71.52, QED 0.75
Compound (SMILES): CCOC(=O)C1(Cc2ccc(O)cc2)NC(c2ccccc2F)C2C(=O)N(C)C(=O)C21
InChIKey: CLJUXOSYNIMXSO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.44, ALogP 1.95, HBA 6, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccccc1F
InChIKey: WPLVCKVWTOTHPF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.3, ALogP 3.35, HBA 3, HBD 2, PSA 71.19, QED 0.73
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1ccc2ncc(C(=O)O)c(O)c2c1
InChIKey: VTWBDWZBNSLYDN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.4, ALogP 2.13, HBA 6, HBD 3, PSA 125.82, QED 0.59
Compound (SMILES): Cc1ccc(Cn2nc(C)c(NC(=O)c3cc(C)no3)c2C)cc1
InChIKey: SXGRTAWCYZMMSZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 324.38, ALogP 3.41, HBA 5, HBD 1, PSA 72.95, QED 0.8
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2ccccc2)s1
InChIKey: UDSJPFPDKCMYBD-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 232.31, ALogP 3.01, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Nc1ccc(OCCc2ccccc2)cc1
InChIKey: MMYXLHQQIXXGRR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 213.28, ALogP 2.89, HBA 2, HBD 1, PSA 35.25, QED 0.79
Compound (SMILES): CC1CCCN(S(=O)(=O)c2cccc(-c3cn4cccnc4n3)c2)C1
InChIKey: CKDLJUODNZEPMS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.45, ALogP 2.82, HBA 5, HBD 0, PSA 67.57, QED 0.72
Compound (SMILES): CCNC(=O)NC(=O)C(C)Sc1ccc2c(c1)OCCO2
InChIKey: HHBAMUKDGSAAHH-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.38, ALogP 1.78, HBA 5, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]3CC[C@](O)(C(=O)CO)[C@]3(C)CC[C@@H]12
InChIKey: WHBHBVVOGNECLV-RONQAZRQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.47, ALogP 2.81, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCc3ccco3)c3ccccc3c2=O)cc1
InChIKey: RQVCVAKTEDPHLM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 375.38, ALogP 2.92, HBA 6, HBD 1, PSA 86.36, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: AKAXCFAQCKRJOT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.27, ALogP 2.34, HBA 6, HBD 0, PSA 120.42, QED 0.63
Compound (SMILES): CCOc1ccccc1CNC(=O)c1c([N+](=O)[O-])c(C)nn1C
InChIKey: FMSXLMFXWKCIDA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.33, ALogP 1.97, HBA 6, HBD 1, PSA 99.29, QED 0.65
Compound (SMILES): Fc1ccccc1SCc1nnc(-c2ccccc2Br)o1
InChIKey: VHCBXAVMJMRNJM-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 365.23, ALogP 4.93, HBA 4, HBD 0, PSA 38.92, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccccc23)c(C)c1
InChIKey: KUNQCYZLOXEYIF-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 12691 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.39, ALogP 3.28, HBA 3, HBD 3, PSA 99.26, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3)C(C)C2)n[nH]1
InChIKey: GUPVUGCFVRYNMI-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 392.48, ALogP 1.79, HBA 6, HBD 1, PSA 95.6, QED 0.78
Compound (SMILES): CCOc1ccc(C(c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCCCC2)cc1
InChIKey: SKBOWHGJCLLDQF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.53, ALogP 4.48, HBA 6, HBD 1, PSA 67.84, QED 0.61
Compound (SMILES): O=C(O)C(=O)O.O=S(=O)(c1ccc(F)cc1)N1CCN(CC2CC3C=CC2C3)CC1
InChIKey: MIAUWOSWAAEPPJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.46, ALogP 2.34, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1CCCCC1
InChIKey: UJRLZGIGEHBNPG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.45, ALogP 2.94, HBA 4, HBD 2, PSA 75.43, QED 0.88