lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc2nc(Nc3nc4c(s3)CCCC4)sc2c1
InChIKey: IFYFISZNXVWBMG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.4, ALogP 4.51, HBA 5, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Oc1c(N=NC(S)=Nc2ccccc2F)c2ccccc2n1Cc1cccc(Cl)c1
InChIKey: YFDVIUYECSKAOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.92, ALogP 6.89, HBA 4, HBD 2, PSA 62.24, QED 0.15
Compound (SMILES): Nc1ccccc1Nc1ccccc1
InChIKey: NFCPRRWCTNLGSN-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 = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 184.24, ALogP 3.01, HBA 2, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): CNc1oc(-c2ccc(Cl)cc2)nc1C#N
InChIKey: FOBQPWQGVDGQBL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.66, ALogP 2.91, HBA 4, HBD 1, PSA 61.85, QED 0.87
Compound (SMILES): COc1cc2c3c(c1)/C(=C1/SC(NC(C)=O)=NC1=O)C(=O)N3C(C)(C)C=C2C
InChIKey: YRDOMFQFSOICJQ-PEZBUJJGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 3365.82 nM (pChEMBL 5.46999979019165)
Descriptors: MW 397.46, ALogP 2.71, HBA 5, HBD 1, PSA 88.07, QED 0.74
Compound (SMILES): Cc1c(-c2cccc(NC(=O)c3ccco3)c2)nc2ncccn12
InChIKey: MXYVBSXWDFKDDB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.34, ALogP 3.55, HBA 5, HBD 1, PSA 72.43, QED 0.63
Compound (SMILES): CCCOc1ccc(N)cc1N.Cl
InChIKey: CDDYTUWCEFPNFX-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 166.22, ALogP 1.64, HBA 3, HBD 2, PSA 61.27, QED 0.67
Compound (SMILES): CN1C(=O)/C(=C/C=C/c2ccco2)C(=O)NC1=S
InChIKey: HXHULZQVWUJWIV-PPVYKKJJSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.29, ALogP 1.09, HBA 4, HBD 1, PSA 62.55, QED 0.49
Compound (SMILES): CCCCCCn1c(=O)[nH]c2nc3cc(N)c(C)cc3nc2c1=O
InChIKey: NBZBKNQATXSMDF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 327.39, ALogP 2.1, HBA 6, HBD 2, PSA 106.66, QED 0.42
Compound (SMILES): COc1ccc(-c2[nH]nc(C)c2-c2cnn(-c3ccccc3)c2)c(O)c1
InChIKey: JWQDDMNOFLXSDL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.39, ALogP 3.95, HBA 5, HBD 2, PSA 75.96, QED 0.59
Compound (SMILES): CC1=NN(c2ccc(S(=O)(=O)O)cc2C)C(=O)C1
InChIKey: AJPUJTAMBSRTEG-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 268.29, ALogP 1.35, HBA 4, HBD 1, PSA 87.04, QED 0.82
Compound (SMILES): CCCCn1nc(NC(=O)c2cccs2)c2cc3ccccc3nc21
InChIKey: STARTUSEPHAJAL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.45, ALogP 4.7, HBA 5, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: CBNOIGRBFUWGEN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.45, ALogP 4.45, HBA 6, HBD 1, PSA 88.37, QED 0.53
Compound (SMILES): Cc1c(O)c2c3c(cccc3c1O)C(=O)N(c1ccccc1)C2=O
InChIKey: FHUPLYMVBIGOOJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.32, ALogP 3.36, HBA 4, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): Cc1ccccc1-c1nn2c(-c3ccccc3)nnc2s1
InChIKey: JYZKKYDMIQUISY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 292.37, ALogP 3.83, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): Nc1ccc(C2=Nc3cccc4cccc(c34)N2)cc1
InChIKey: BFSIRHIRXMIVBW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 259.31, ALogP 3.93, HBA 3, HBD 2, PSA 50.41, QED 0.65
Compound (SMILES): CCOC(=O)c1cccc(NC2c3ccccc3C(=O)N2Cc2ccco2)c1
InChIKey: SAYPMMRWNWIMRB-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 376.41, ALogP 4.22, HBA 5, HBD 1, PSA 71.78, QED 0.65
Compound (SMILES): Cc1c(C(=O)NCc2ccoc2)oc2ccc3c(c12)C(=O)CC(C)(C)O3
InChIKey: LGRAOEWJYAIIJP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.37, ALogP 4.01, HBA 5, HBD 1, PSA 81.68, QED 0.77
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc2c(c1)Nc1ccccc1CC2.Cl
InChIKey: IKIZYJLQVZFGOJ-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 323.44, ALogP 3.81, HBA 3, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): O=C(OCC(F)(F)F)c1cccc(COc2ccc3ccccc3c2)c1
InChIKey: CLUPORXXUBNDNO-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 360.33, ALogP 5.14, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): CCC(=O)Nc1nonc1-c1nc2ccccc2n1CCC(C)C
InChIKey: WBNVDKYUZBTIEW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 327.39, ALogP 3.48, HBA 6, HBD 1, PSA 85.84, QED 0.75
Compound (SMILES): Cc1ccc(-c2ncccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.Cl
InChIKey: YCPCDCHMTQVASB-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 347.46, ALogP 5.18, HBA 3, HBD 0, PSA 39.19, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccccc1)CC(O)(c1ccccc1)C(F)(F)C(F)F
InChIKey: LRSCXAZTJXRCCO-VAWYXSNFSA-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 352.33, ALogP 4.45, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CC(C)Cn1c(S)nnc1-c1ccc(Br)o1
InChIKey: HWRFRPDNARTJNC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.2, ALogP 3.25, HBA 5, HBD 1, PSA 43.85, QED 0.89
Compound (SMILES): COc1ccccc1Nc1nc(NCCCN(C)C)nc(N)c1[N+](=O)[O-]
InChIKey: QEEHDVRSGWQODE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.41, ALogP 2.08, HBA 9, HBD 3, PSA 131.47, QED 0.35
Compound (SMILES): CCOc1ccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)cc1
InChIKey: ZWTIQWQXDZHYMN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.34, ALogP 3.18, HBA 4, HBD 2, PSA 94.56, QED 0.75
Compound (SMILES): Cl.Nc1ccc(N)c(C(=O)O)c1
InChIKey: IZOBPTKDAFYIDJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1587.85 nM (pChEMBL 5.800000190734863)
Descriptors: MW 152.15, ALogP 0.55, HBA 3, HBD 3, PSA 89.34, QED 0.51
Compound (SMILES): CCN1C=C(Cc2cccs2)C2=C(C1)C(c1cccs1)C(C#N)=C(N)O2
InChIKey: YUQLCFIENJIYEV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.53, ALogP 4.33, HBA 6, HBD 1, PSA 62.28, QED 0.86
Compound (SMILES): Nc1cc(-c2ccc(Br)cc2)nn1Cc1ccccc1
InChIKey: CKBWLLOYCRFXFT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.21, ALogP 3.94, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): c1ccc2c(CSc3nnc(-c4ccncc4)o3)cccc2c1
InChIKey: QUIZQPCMYKLGMY-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 319.39, ALogP 4.58, HBA 5, HBD 0, PSA 51.81, QED 0.52
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(S)s2)o1
InChIKey: NQKJCPUZVXUGJR-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 288.38, ALogP 2.5, HBA 8, HBD 1, PSA 65.22, QED 0.53
Compound (SMILES): COc1ccc(OCc2cccc(C(=O)N3CCCC3)c2)cc1
InChIKey: FBVRZCCTQRWBLW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.38, ALogP 3.51, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): COc1ccc(C2C=C(c3ccc(C)c(C)c3)Nc3ncnn32)c(OC)c1OC
InChIKey: WNXDVMGTRCOJRQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.46, ALogP 3.98, HBA 7, HBD 1, PSA 70.43, QED 0.71
Compound (SMILES): N#CC1=C(SCC(=O)c2ccccc2)N=C2CCCC(O)=C2C1c1ccco1
InChIKey: LBLASODEDMNYIL-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 390.46, ALogP 5.17, HBA 6, HBD 1, PSA 86.59, QED 0.71
Compound (SMILES): O=C1c2cccc3c(O)ccc(c23)C(=O)N1Cc1ccco1
InChIKey: VRUYSTBKLVDWHE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.28, ALogP 2.93, HBA 4, HBD 1, PSA 70.75, QED 0.74
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1
InChIKey: NMEGAGRGALCQLO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 443.5, ALogP 3.94, HBA 5, HBD 1, PSA 71.11, QED 0.66
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2cc3cc(C)ccc3nc2O)N2CCOCC2)cc1
InChIKey: ZKNPXNHKYXWLBF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 446.51, ALogP 2.71, HBA 9, HBD 1, PSA 98.42, QED 0.48
Compound (SMILES): COCCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: DHDVVMIYKAPBOC-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 483.53, ALogP 4.24, HBA 7, HBD 2, PSA 111.28, QED 0.3
Compound (SMILES): COc1cc2[nH]c(Cl)c([N+](=O)[O-])c2cc1OC
InChIKey: HQNFLEZDRSVJCN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.64, ALogP 2.75, HBA 4, HBD 1, PSA 77.39, QED 0.68
Compound (SMILES): Cc1cc(C(=O)CNCc2ccco2)c(C)n1-c1ccc(F)cc1
InChIKey: LLEXZMRWPGTEDK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.37, ALogP 3.8, HBA 4, HBD 1, PSA 47.17, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: DXNXFDOTFNJPOQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.4, ALogP 3.59, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): O=C(Cn1c2c(sc1=O)C1c3ccccc3OCC1CS2)Nc1ccc(Cl)c(Cl)c1
InChIKey: QDEZDVNUPRLWTD-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 479.41, ALogP 5.1, HBA 6, HBD 1, PSA 60.33, QED 0.57
Compound (SMILES): Cc1ccc2[nH]c(-c3sc4nc(C)cc(C)c4c3N)nc2c1
InChIKey: LHXJRPUBIGMCAJ-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 308.41, ALogP 4.35, HBA 4, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): CCCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-]
InChIKey: XNZDUZXLPJISGW-JVKBBZCWSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 471.17, ALogP 9.23, HBA 1, HBD 0, PSA 0, QED 0.18
Compound (SMILES): Cc1ccc2[nH]c(-c3sc4nc(C)ccc4c3N)nc2c1
InChIKey: JSZUFXOHXIQNRZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 294.38, ALogP 4.04, HBA 4, HBD 2, PSA 67.59, QED 0.56
Compound (SMILES): Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)s1
InChIKey: WNJXJSGSNOUIFR-NTEUORMPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 298.37, ALogP 3.15, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): Cc1cccc(Nc2cc(C)c3c(O)cccc3n2)c1C
InChIKey: LUDUVAWKTNBJCL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.36, ALogP 4.61, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c([N+](=O)[O-])cc1OC
InChIKey: CDJJTSXMYMLMBJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.35, ALogP 2.43, HBA 8, HBD 1, PSA 137.71, QED 0.63
Compound (SMILES): CCSC1=NC(/C=C/c2ccc(Cl)cc2Cl)=CC(C)(C)N1
InChIKey: HDYJHMYOCQATSE-SOFGYWHQSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.31, ALogP 5.38, HBA 3, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): COc1ccc2c(c1)C(=O)[C@@H](O)[C@H](c1ccc(OC)c(Br)c1)O2
InChIKey: LSFAWTODWZZGOF-SJORKVTESA-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 379.21, ALogP 3.14, HBA 5, HBD 1, PSA 64.99, QED 0.89
Compound (SMILES): CC(=O)N1NC(=C2C(=O)N(C)C(=O)N(C)C2=O)CC1c1ccccc1
InChIKey: HPCIYRPJQBJFFL-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 19519 nM (pChEMBL 4.710000038146973)
Descriptors: MW 342.36, ALogP 0.79, HBA 5, HBD 1, PSA 90.03, QED 0.6
Compound (SMILES): COc1ccccc1C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1
InChIKey: QQSIITNGWSQZQE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 404.47, ALogP 2.8, HBA 8, HBD 2, PSA 106.35, QED 0.44
Compound (SMILES): CCCCC1OC23CCCCC2C(C#N)(C(=N)O3)C1(C#N)C#N
InChIKey: LKSXXTHOGBYUMN-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 312.37, ALogP 3.01, HBA 6, HBD 1, PSA 113.68, QED 0.86
Compound (SMILES): O=c1c2c3c(sc2n2cnnc2n1Cc1ccccc1)CN(Cc1ccccc1)CC3
InChIKey: SXTINQDOYQNGBQ-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.53, ALogP 3.71, HBA 7, HBD 0, PSA 55.43, QED 0.44
Compound (SMILES): O=C(CN1C(=O)CCC1=O)Nc1nc(-c2nc3ccccc3s2)cs1
InChIKey: BJNWEPVNEVELEF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.43, ALogP 2.51, HBA 7, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): Fc1ccc(/C=C2\CCCC3=C2Nc2ncnn2C3c2ccc(F)cc2)cc1
InChIKey: QLQTYYJYZIXFON-FOWTUZBSSA-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 376.41, ALogP 5.09, HBA 4, HBD 1, PSA 42.74, QED 0.68
Compound (SMILES): CCOC(=O)c1sc2c(c1C)C(c1cccs1)C1=C(O)CCCC1=N2
InChIKey: ZYQDQCQYVMWGED-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.5, ALogP 5.51, HBA 6, HBD 1, PSA 58.89, QED 0.72
Compound (SMILES): CCN1c2ccccc2NC2C1C(C(C)=O)C(=O)N2c1ccc(Cl)cc1
InChIKey: ZAWXEKWIVKRFGX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.85, ALogP 3.54, HBA 4, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1sc3c(c1C(N)=O)CCC3)C2=O
InChIKey: MLQKUXASIFNNDK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 1.77, HBA 5, HBD 3, PSA 121.6, QED 0.66
Compound (SMILES): CNc1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: DYXYXTDIFMDJIR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.27, ALogP 3.41, HBA 4, HBD 1, PSA 61.85, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1nc(O)c3sccc3n1)CC2
InChIKey: HPFZFSDZDXRULX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.44, ALogP 2.97, HBA 7, HBD 1, PSA 67.71, QED 0.77
Compound (SMILES): O=C(O)Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21
InChIKey: LMWQLIRBBJECLS-OVCLIPMQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.36, ALogP 1.98, HBA 6, HBD 2, PSA 121.85, QED 0.5
Compound (SMILES): Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F
InChIKey: IMXRKKCDWWHDRP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.42, ALogP 4.56, HBA 6, HBD 0, PSA 60.92, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2nnc(SCc3cc(Cl)cc4c3OCOC4)n2N)c1
InChIKey: DGMYEXAJIRZMAE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481.99, ALogP 2.72, HBA 9, HBD 1, PSA 112.57, QED 0.42
Compound (SMILES): Cc1nnc(NC(=O)CSc2ccc(-c3ccco3)nn2)s1
InChIKey: JIVFLIDRQBSJPT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.4, ALogP 2.63, HBA 8, HBD 1, PSA 93.8, QED 0.72
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl
InChIKey: UMOKPOPFCQQFBT-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49743 nM (pChEMBL 4.302999973297119)
Descriptors: MW 415.9, ALogP 3.97, HBA 5, HBD 1, PSA 89.02, QED 0.64
Compound (SMILES): COc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3CC(C)C)o2)cc1OC
InChIKey: FLJMPWRZFAUOBE-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 452.54, ALogP 4.41, HBA 9, HBD 0, PSA 92.27, QED 0.29
Compound (SMILES): O=C(Nc1nccs1)c1ccc(CSc2nnnn2-c2ccccc2)cc1
InChIKey: RFZXFRNIJVQHEC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.49, ALogP 3.66, HBA 8, HBD 1, PSA 85.59, QED 0.5
Compound (SMILES): O=c1c2ccccc2nc(-c2ccco2)n1Cc1ccccc1
InChIKey: NREZRVHTJNSYBM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 302.33, ALogP 3.7, HBA 4, HBD 0, PSA 48.03, QED 0.58
Compound (SMILES): CCc1ccc[n+](-c2[n-]c(=O)sc2C=NN=C(S)Nc2ccccc2)c1
InChIKey: LRLFFVDSXUGEAI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.5, ALogP 2.64, HBA 4, HBD 2, PSA 71.8, QED 0.23
Compound (SMILES): Cc1cc(C)nc(SSc2nc(C)cc(C)n2)n1
InChIKey: LCTFBIYMAQKHDI-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  28180 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.41, ALogP 3.3, HBA 6, HBD 0, PSA 51.56, QED 0.63
Compound (SMILES): CSCSC1=C(C#N)C(c2ccc(Cl)cc2)C(C(C)=O)=C(C)N1
InChIKey: GULBYXPBXHDDPH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.92, ALogP 4.68, HBA 5, HBD 1, PSA 52.89, QED 0.77
Compound (SMILES): Nc1nc2c(s1)CC(c1ccccc1)CC2
InChIKey: ULKFNJBNISYXTB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 230.34, ALogP 3, HBA 3, HBD 1, PSA 38.91, QED 0.82
Compound (SMILES): O=C(CCl)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O
InChIKey: IKNRTONYGCGHRA-POHAHGRESA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  3690 nM (pChEMBL 5.433000087738037)
Descriptors: MW 325.78, ALogP 1.47, HBA 5, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): Nc1nn2cc(-c3ccc(Br)cc3)nc2c2ccccc12
InChIKey: ILCFXOKVYROPRQ-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 339.2, ALogP 3.89, HBA 4, HBD 1, PSA 56.21, QED 0.57
Compound (SMILES): COC(=O)c1ccc(COc2ccc(C3C4=C(O)CCCC4=Nc4onc(C)c43)cc2)cc1
InChIKey: WRFVGQZFOPPTSM-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 444.49, ALogP 5.56, HBA 7, HBD 1, PSA 94.15, QED 0.52
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2coc3ccc(Br)cc3c2=O)C(=O)N1
InChIKey: FDATVVQAQIPPAG-OWOJBTEDSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.16, ALogP 1.86, HBA 5, HBD 2, PSA 105.48, QED 0.6
Compound (SMILES): CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccco1
InChIKey: ASZRHXKUEMHBKN-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 434.55, ALogP 5.48, HBA 7, HBD 0, PSA 64.16, QED 0.39
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)N(c3nnc(C)c(O)n3)N=C2C)cc1
InChIKey: DPBQSCCTZVVUPC-WJDWOHSUSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 49400 nM (pChEMBL 4.309999942779541)
Descriptors: MW 366.43, ALogP 2.54, HBA 7, HBD 1, PSA 94.81, QED 0.82
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(C)=O)c(/C=C/N(C)C)oc2=O)cc1
InChIKey: GRINWRRGVWZKHM-MDZDMXLPSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 10523 nM (pChEMBL 4.980000019073486)
Descriptors: MW 356.38, ALogP 2.64, HBA 6, HBD 1, PSA 88.85, QED 0.8
Compound (SMILES): COC(=O)c1ccc(COc2ccc(C3C4=C(O)CCCC4=Nc4onc(C)c43)cc2)cc1
InChIKey: WRFVGQZFOPPTSM-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.49, ALogP 5.56, HBA 7, HBD 1, PSA 94.15, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(C)=O)c(/C=C/N(C)C)oc2=O)cc1
InChIKey: GRINWRRGVWZKHM-MDZDMXLPSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 10523 nM (pChEMBL 4.980000019073486)
Descriptors: MW 356.38, ALogP 2.64, HBA 6, HBD 1, PSA 88.85, QED 0.8
Compound (SMILES): CCOc1ccc(CC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1OCC
InChIKey: KHKPNYUJHIOLNT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.45, ALogP 4.51, HBA 5, HBD 2, PSA 89.8, QED 0.54
Compound (SMILES): CC1CCC2(CC1)NC(CO)(CO)CO2
InChIKey: VPFJZOLDIXIINH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 215.29, ALogP 0.24, HBA 4, HBD 3, PSA 61.72, QED 0.62
Compound (SMILES): CCC(NS(=O)(=O)c1c(C)nc(O)nc1O)C12CC3CC(CC(C3)C1)C2
InChIKey: ZKWSJZNNQYFWQT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.5, ALogP 2.47, HBA 6, HBD 3, PSA 112.41, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)O)cnn2-c2ccc(Cl)cc2)CC1
InChIKey: LJCLZGWBEQIEML-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.88, ALogP 4.34, HBA 5, HBD 1, PSA 84.66, QED 0.82
Compound (SMILES): CC(C)(C)CN1CCC(Oc2cccc(C(=O)N3CCC[C@H]3CO)c2)CC1
InChIKey: OHFQRTMDVHZVLM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 374.53, ALogP 3.17, HBA 4, HBD 1, PSA 53.01, QED 0.86
Compound (SMILES): CCCN(CCO)Cc1cccc(Oc2ccccc2)c1
InChIKey: QACFCBHXIAUJAM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.39, ALogP 3.68, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): CCc1cccc(C)c1NC(=O)C(c1ccccc1)N1CCC1=O
InChIKey: VJFTWBOGMICELP-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 322.41, ALogP 3.47, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Cc1cc(=O)n2nc(N3CCCC(C(=O)NCCCN4CC(C)CC(C)C4)C3)sc2n1
InChIKey: JOCSURVIEWAIJI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 446.62, ALogP 2.16, HBA 8, HBD 1, PSA 82.84, QED 0.69