lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2cncnc2NCCN2CCOCC2)c1
InChIKey: OJNFWNPUIYWORJ-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 314.39, ALogP 1.9, HBA 6, HBD 1, PSA 59.51, QED 0.88
Compound (SMILES): Nc1nc(CSC(=S)N2CCCCC2)nc(Nc2ccccc2)n1
InChIKey: RNOFGJQAYGXWSW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 360.51, ALogP 3.2, HBA 7, HBD 2, PSA 79.96, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: ZPSAXOLPNUDKFO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.44, ALogP 3.65, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3cnc(Nc4cccc(OC)c4)nc3n(CCC#N)c2=O)cc1
InChIKey: NGDZJXLIOJNNRM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.45, ALogP 3.53, HBA 9, HBD 1, PSA 114.95, QED 0.48
Compound (SMILES): Cc1ccc2[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc2c1
InChIKey: RUAWVULWPTYWLK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.36, ALogP 4.07, HBA 4, HBD 1, PSA 71.82, QED 0.45
Compound (SMILES): COc1ncc2nc(CCc3ccccc3)c(=O)n(C)c2n1
InChIKey: YPYZBYKHCPJLFS-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 296.33, ALogP 1.52, HBA 6, HBD 0, PSA 69.9, QED 0.73
Compound (SMILES): OCC1OC(/C=C\c2ccccc2)C=CC1Oc1ccc2c(c1)OCO2
InChIKey: XABUZAPEWOEFMZ-SREVYHEPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 352.39, ALogP 3.19, HBA 5, HBD 1, PSA 57.15, QED 0.84
Compound (SMILES): Cc1cccc2cc(C#N)c(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc12
InChIKey: XXXAYHZQJXGIKW-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 424.48, ALogP 2.58, HBA 7, HBD 2, PSA 113.34, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: VENGYPNOQYXRLX-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 366.23, ALogP 4.55, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)c(F)c2)oc2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VXPGZFFYIXDRSQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 434.46, ALogP 4.45, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccc(CN2CCOCC2)cc1
InChIKey: PUOGDXPWFUYYGN-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 340.38, ALogP 2.5, HBA 5, HBD 1, PSA 60.03, QED 0.93
Compound (SMILES): N#CC(C#N)=NNc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: QQNMHBOUINCTIU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.37, ALogP 1.68, HBA 6, HBD 1, PSA 109.35, QED 0.67
Compound (SMILES): Fc1ccc(CN2C=Nc3cccc4cccc2c34)cc1
InChIKey: HKQMAJNJVGOURA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 276.31, ALogP 4.66, HBA 2, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: HBWZDUDIAVOLHM-OKZBNKHCSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.39, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccccc3F)cc2O)cc1OC
InChIKey: XOHAQDFCNKFVHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.44, ALogP 5.18, HBA 5, HBD 2, PSA 76.6, QED 0.43
Compound (SMILES): S=C=Nc1cccc(NC(=S)NCCCCNC(=S)Nc2cccc(N=C=S)c2)c1
InChIKey: QOHNRGHTJPFMSL-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63371
Assay: Antagonist activity at rat P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced inositol-1-phosphate accumulation preincubated for 30 mins followed by UDP addition and measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 472.69, ALogP 5.21, HBA 6, HBD 4, PSA 72.84, QED 0.23
Compound (SMILES): Cc1cc(C=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIKey: SHUWDTVLRJIUBG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 277.71, ALogP 3.26, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)NCc3ccco3)nn2)cc1OC
InChIKey: CAGQRSAJAAOZOS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 385.45, ALogP 3.16, HBA 7, HBD 1, PSA 86.48, QED 0.6
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1CCc1ccccc1
InChIKey: XZGNQPWVGNHGDK-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.55, ALogP 4.83, HBA 7, HBD 1, PSA 82.18, QED 0.37
Compound (SMILES): CCOc1cc2[nH]c(=O)n(CCCCC(=O)N3CCCCCC3)c(=O)c2cc1OCC
InChIKey: ZFQDTKHRVRYUEW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.53, ALogP 3.06, HBA 6, HBD 1, PSA 93.63, QED 0.62
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2
InChIKey: AVLHWHZPFYAHTA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.42, ALogP 3.73, HBA 5, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(CSc3ccccc3)cc21
InChIKey: FJCXJDYIKMDJRN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.45, ALogP 5.59, HBA 2, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CN2CCN(c3ccccn3)CC2)o1
InChIKey: RSDFQPCWQVIUES-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.49, ALogP 4.3, HBA 6, HBD 0, PSA 50.33, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)cc1
InChIKey: GMRFPMLJHOFDDW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.43, ALogP 2.65, HBA 6, HBD 1, PSA 81.18, QED 0.93
Compound (SMILES): CCOC(=O)c1nc(Nc2ccc(Nc3ccccc3)cc2)c2ccccc2n1
InChIKey: UNOMFBSHXIYLIY-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 384.44, ALogP 5.29, HBA 6, HBD 2, PSA 76.14, QED 0.44
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCCCO
InChIKey: KEEHSHKMMOOWQV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 535.64, ALogP 4.28, HBA 8, HBD 1, PSA 110.21, QED 0.25
Compound (SMILES): CCC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccnc2)c1
InChIKey: KQZAADVIPYEAPV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.43, ALogP 3.43, HBA 4, HBD 3, PSA 74.25, QED 0.59
Compound (SMILES): O=C(O)Cc1ccc(C(=O)CSc2ccccc2)s1
InChIKey: OETDHANBYUZCFB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.38, ALogP 3.35, HBA 4, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): COc1cccc(-c2nnc3n2N=C(C(C)(C)C)CS3)c1
InChIKey: WJHCCSRZEBRIMU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.4, ALogP 3.31, HBA 6, HBD 0, PSA 52.3, QED 0.85
Compound (SMILES): CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O
InChIKey: ZCZICLBHEMJFJW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 502.57, ALogP 5.21, HBA 5, HBD 2, PSA 91.4, QED 0.35
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCCC(c3nc(-c4cccnc4)no3)C2)cc1
InChIKey: UXRXXHJUUNVZRX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 489.58, ALogP 2.14, HBA 8, HBD 1, PSA 135.36, QED 0.53
Compound (SMILES): CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Br)cc2)o1
InChIKey: LAVKTTKOAKQAKN-JYRVWZFOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 332.15, ALogP 4.03, HBA 4, HBD 0, PSA 51.8, QED 0.62
Compound (SMILES): Fc1ccc(F)c(C2=NN=C(Nc3ccccc3F)SC2)c1
InChIKey: RPACPATUCIVNSK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 321.33, ALogP 4.02, HBA 4, HBD 1, PSA 36.75, QED 0.91
Compound (SMILES): COc1ccccc1CC(=O)Nc1cc2oc3ccccc3c2cc1OC
InChIKey: GIGBUNGVSKOAIP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.4, ALogP 4.78, HBA 4, HBD 1, PSA 60.7, QED 0.56
Compound (SMILES): O=C1c2ccccc2N[C@H](c2cc(Cl)cc(Cl)c2O)N1CCc1ccccn1
InChIKey: XNODUJYLAIIVDZ-FQEVSTJZSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.29, ALogP 4.9, HBA 4, HBD 2, PSA 65.46, QED 0.64
Compound (SMILES): S=C(Nc1ccccc1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: YDYGMHBUVGAHLL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.86, ALogP 5.94, HBA 2, HBD 2, PSA 33.29, QED 0.57
Compound (SMILES): COc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1OC
InChIKey: RGMAPPXLXVKJJH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.6, ALogP 3.85, HBA 9, HBD 0, PSA 68.54, QED 0.37
Compound (SMILES): CC(=O)n1cc(C(C[N+](=O)[O-])SCCN)c2ccccc21.Cl
InChIKey: JRZWHLCXWQWKIT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.38, ALogP 2.31, HBA 6, HBD 1, PSA 91.16, QED 0.65
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnc(-c4ccc(F)cc4)n3C)cs2)cc1
InChIKey: JKQRFGKAVPXWQJ-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 411.53, ALogP 5.42, HBA 7, HBD 1, PSA 55.63, QED 0.43
Compound (SMILES): CCCCc1ccc(NC(S)=NCc2cccnc2)cc1
InChIKey: QKSQBUXERZXLMG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.44, ALogP 4.32, HBA 2, HBD 2, PSA 37.28, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1
InChIKey: DHVJKWYKFUQEMQ-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 364.45, ALogP 3.05, HBA 6, HBD 1, PSA 59.51, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1C(=O)NNc1ccc(Cl)cc1
InChIKey: KXQHIZGCDPQHSO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.71, ALogP 2.8, HBA 3, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): Cc1ccc(NNC2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: QOQGQUQHUGBHKP-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 329.79, ALogP 2.9, HBA 4, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): COc1cccc(-c2nccc(N(C)Cc3ccco3)n2)c1
InChIKey: ZBNHPBUORRTCOI-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.34, ALogP 3.38, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)C1=O
InChIKey: MKJVBZQQDXDFQI-UDWIEESQSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 7025 nM (pChEMBL 5.150000095367432)
Descriptors: MW 429.46, ALogP 4.28, HBA 6, HBD 1, PSA 103.4, QED 0.61
Compound (SMILES): O=C(O)c1ccc(C2CCCCC2)cn1
InChIKey: LUNILJUTNGKCJL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 205.26, ALogP 2.83, HBA 2, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): CCCOc1ccc(-c2cn3ccccc3n2)cc1
InChIKey: IKXXSRXDFHGKST-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 252.32, ALogP 3.79, HBA 3, HBD 0, PSA 26.53, QED 0.71
Compound (SMILES): Cc1ccc(C2Nc3ccccc3-c3nc4ccccc4n32)o1
InChIKey: IYEJXJXJJNGZQY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.35, ALogP 4.58, HBA 4, HBD 1, PSA 42.99, QED 0.56
Compound (SMILES): O=C(NCCn1cc(SCc2ccc(F)cc2)c2ccccc21)c1c(F)cccc1F
InChIKey: QMWGWDOPRWPLBD-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.49, ALogP 5.78, HBA 3, HBD 1, PSA 34.03, QED 0.37
Compound (SMILES): COc1ccc(N2C(=O)C(Cl)=C(Nc3ccccc3O)C2=O)cc1
InChIKey: CVAQXSUYELNHDC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.75, ALogP 2.84, HBA 5, HBD 2, PSA 78.87, QED 0.66
Compound (SMILES): Cc1cc(O)c2c3c4c(cc(O)c13)C(C)(C)C(=O)c1c(O)cc(O)c(c1-4)C2=O
InChIKey: ABLACSIRCKEUOB-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.36, ALogP 3.66, HBA 6, HBD 4, PSA 115.06, QED 0.37
Compound (SMILES): COc1cc(O)c(C(=O)/C=C\c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: HAIRUBAWLBUWML-HYXAFXHYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.32, ALogP 3.03, HBA 6, HBD 1, PSA 74.22, QED 0.67
Compound (SMILES): CCc1nnc(NC2=NS(=O)(=O)c3ccccc32)s1
InChIKey: CBSMTSPBUDUITL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.36, ALogP 1.66, HBA 6, HBD 1, PSA 84.31, QED 0.91
Compound (SMILES): CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: VBGUCCHWFKIAQZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.77, ALogP 3.45, HBA 5, HBD 1, PSA 86.49, QED 0.86
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)C1C2c1ccc(Cl)cc1
InChIKey: NNGLOGDPJVKHKT-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 14832 nM (pChEMBL 4.829999923706055)
Descriptors: MW 389.88, ALogP 5.38, HBA 3, HBD 0, PSA 46.5, QED 0.66
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1cnccn1
InChIKey: XYHRMVZGSLWREF-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 473.94, ALogP 3.02, HBA 7, HBD 2, PSA 113.52, QED 0.57
Compound (SMILES): CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccc(Br)cc1
InChIKey: FCEWTMLZJKEGGF-UDWIEESQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 521.37, ALogP 5.67, HBA 5, HBD 2, PSA 108.65, QED 0.28
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C[C@H]1CCCO1
InChIKey: OVGDRZYYJZVFIS-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.87, ALogP 4.62, HBA 7, HBD 0, PSA 79.13, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIKey: PZPBCMSMHYHUAT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.3, ALogP 2.68, HBA 5, HBD 1, PSA 66.02, QED 0.94
Compound (SMILES): O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccccc1O
InChIKey: RQEWMXYMYOWHQB-OXTPFRESSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 372.43, ALogP 3.09, HBA 6, HBD 2, PSA 82.78, QED 0.63
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2Cl)=C(C#N)C1c1ccco1
InChIKey: RVNXHIJHKQRNBI-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 447.34, ALogP 5.49, HBA 6, HBD 1, PSA 83.1, QED 0.59
Compound (SMILES): N=C(N)Nc1cc2ccccc2c2ccccc12
InChIKey: OTMNKUFLYIQWDV-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 235.29, ALogP 3.3, HBA 1, HBD 3, PSA 61.9, QED 0.34
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1CN(C(=O)CCl)c1cccc2ccccc12
InChIKey: BNKHHFTZYVPWHH-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 = 2278 nM (pChEMBL 5.639999866485596)
Descriptors: MW 424.33, ALogP 5.76, HBA 3, HBD 0, PSA 38.13, QED 0.38
Compound (SMILES): CN(Cc1ccccc1)c1cnn(-c2ccc(F)cc2)c(=O)c1Br
InChIKey: UQVHCILMDKPHPE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.24, ALogP 3.77, HBA 4, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): CN(C)c1ccc(C(S)=NCc2ccco2)cc1
InChIKey: QFHOAILJVMRVQS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.36, ALogP 3.22, HBA 3, HBD 1, PSA 28.74, QED 0.52
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCCn2cnc3ccccc3c2=O)cc1
InChIKey: QEKZNMFPJJLESB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.41, ALogP 3.71, HBA 5, HBD 0, PSA 61.19, QED 0.49
Compound (SMILES): Cc1ccc(-n2nnnc2SCn2nnc3ccccc3c2=O)c(C)c1
InChIKey: GGGABHNGOJPZKD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.42, ALogP 2.13, HBA 9, HBD 0, PSA 91.38, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccc(F)cc1
InChIKey: MMDYBUVBWUJZLT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.5, ALogP 5.42, HBA 4, HBD 1, PSA 59.06, QED 0.48
Compound (SMILES): N#CC1=C(N)NC(SCC(=O)c2ccc(Br)cc2)=C(C#N)C12CCCCC2
InChIKey: LNGPKGVQSMWPND-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.37, ALogP 4.35, HBA 6, HBD 2, PSA 102.7, QED 0.67
Compound (SMILES): Clc1ccc2[nH]c(SCc3nnc(-c4ccccc4)o3)nc2c1
InChIKey: LJZDDVXSINJGQT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.81, ALogP 4.56, HBA 5, HBD 1, PSA 67.6, QED 0.55
Compound (SMILES): CCOc1cc(/C=C2\SC(=N)N(c3nccs3)C2=O)ccc1OCCN1CCOCC1
InChIKey: WHLGNMPSQJSTAT-KRCVYAJPSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.58, ALogP 3.31, HBA 9, HBD 1, PSA 87.98, QED 0.6
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\O[C@@H](C)c2cn([C@H](CO)Cc3ccccc3)nn2)cc1
InChIKey: MEYKUISUMFVVRJ-AQZCUSQRSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 654.76, ALogP 5.98, HBA 11, HBD 1, PSA 126.52, QED 0.07
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)Nc1ccccc1F
InChIKey: OABLYVPGXRUUBE-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.36, ALogP 3.61, HBA 5, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): Cc1cc(=O)oc2c(C(=O)/C=C\c3cccs3)c(O)ccc12
InChIKey: NDWMEOJLAQPTTF-XQRVVYSFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.35, ALogP 3.76, HBA 5, HBD 1, PSA 67.51, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: NMDMYKMTJOZMEE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.28, ALogP 2.35, HBA 4, HBD 1, PSA 59.29, QED 0.76
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2nc3ccccc3[nH]2)ccc1Cl
InChIKey: JILWTTRXNABHDP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.91, ALogP 4.29, HBA 4, HBD 2, PSA 95.16, QED 0.48
Compound (SMILES): Cc1cc(N)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: OVRFRWBQPFHTIV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 258.71, ALogP 2.94, HBA 4, HBD 1, PSA 56.21, QED 0.73
Compound (SMILES): CSc1ccc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: VPUNIILZZWBPBX-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 357.48, ALogP 3.63, HBA 5, HBD 0, PSA 49.62, QED 0.45
Compound (SMILES): CCCCc1cc(=O)oc2c(CN(C)C)c(O)c(Cl)cc12
InChIKey: VHRDZSZXCHXPTP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 27320 nM (pChEMBL 4.559999942779541)
Descriptors: MW 309.79, ALogP 3.56, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): Clc1ccccc1-c1nc(Nc2ccncc2)c2ccccc2n1
InChIKey: GFAMVEXIOQUVBP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.79, ALogP 5.09, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): C[C@H](N[C@@H](C)CCc1ccccc1)[C@H](O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-DOXZYTNZSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): CC1CN(C(=O)Nc2ccc3snnc3c2)c2ccccc21
InChIKey: JXGCNYHNBWDIQX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.38, ALogP 3.85, HBA 4, HBD 1, PSA 58.12, QED 0.74
Compound (SMILES): CN(Cc1ccccc1)c1oc(COc2ccccc2F)nc1C#N
InChIKey: MEQRIFNNAOMFRD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.35, ALogP 3.9, HBA 5, HBD 0, PSA 62.29, QED 0.68
Compound (SMILES): COc1ccc(O)c(C(=O)CC(=O)c2ccccc2)c1
InChIKey: BLZXDUVTDYZVNJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 270.28, ALogP 2.86, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): Cc1nn2c(N3CCN(C(=O)c4ccco4)CC3)cc(C(C)(C)C)nc2c1-c1ccccc1
InChIKey: GCIHZGVTMHOIDZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 443.55, ALogP 4.56, HBA 6, HBD 0, PSA 66.88, QED 0.46
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: VERAUCCGLBLTGA-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.26, ALogP 2.47, HBA 3, HBD 2, PSA 79.54, QED 0.88
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1
InChIKey: PFKKUZJYZMKYPG-ATEJDMMGSA-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 506.53, ALogP 2.22, HBA 6, HBD 0, PSA 101.06, QED 0.42
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)n1
InChIKey: QFMMVEPTDTUFHG-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 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 456.96, ALogP 4.85, HBA 7, HBD 1, PSA 91.82, QED 0.4
Compound (SMILES): COc1cc(C(=O)NC(=S)N(CCc2ccccc2)CCc2ccccc2)cc(OC)c1OC
InChIKey: SLCXFVNDRYYEJO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 478.61, ALogP 4.51, HBA 5, HBD 1, PSA 60.03, QED 0.43
Compound (SMILES): Cc1ccc(C2C=C(c3ccccc3OC(F)F)Nc3ncnn32)cc1
InChIKey: LDXURQNMHLDTPY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.36, ALogP 4.24, HBA 5, HBD 1, PSA 51.97, QED 0.76
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccc(O)nc2)cc1S(=O)(=O)Nc1ccccc1OC
InChIKey: POGLMQZKDOCTAL-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 470.55, ALogP 3.7, HBA 7, HBD 3, PSA 120.86, QED 0.44
Compound (SMILES): Cc1ccc2[nH]cc(/C=C/c3cc[n+](C)cc3)c2c1.[I-]
InChIKey: KTPIWCWTGVSAQW-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 249.34, ALogP 3.47, HBA 0, HBD 1, PSA 19.67, QED 0.67