lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)nc2nc(N3CCCCC3)sc12
InChIKey: HNYXBAGQVNJBTC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.47, ALogP 4.53, HBA 6, HBD 0, PSA 55.32, QED 0.63
Compound (SMILES): CCN(CC)Cc1c(O)ccc2c([N+](=O)[O-])c(C)n(-c3ccc(OC)cc3)c12
InChIKey: LDACRTGBIXQUOU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.45, ALogP 4.4, HBA 6, HBD 1, PSA 80.77, QED 0.48
Compound (SMILES): CCCc1cc2c(n1Cc1ccc(OC)cc1)C(C)C1CN(C(=O)c3ccccc3)C(C)(C(=O)OC)C21
InChIKey: BGGXIFVLGQITFM-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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 500.64, ALogP 5.4, HBA 5, HBD 0, PSA 60.77, QED 0.41
Compound (SMILES): Cn1c(=O)c(-c2cccs2)nc2cnc(OCc3ccccc3)nc21
InChIKey: IVIXLRHUBJEOCG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.4, ALogP 3.03, HBA 7, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): COc1cccc(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)c1
InChIKey: NXZFDXOORDLROU-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 63700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 338.82, ALogP 2.52, HBA 5, HBD 2, PSA 68.18, QED 0.84
Compound (SMILES): COC(=O)c1ccc(N2CCC(c3cc(-c4ccc(OC)cc4)[nH]n3)CC2)c([N+](=O)[O-])c1
InChIKey: ZMIRPKQRKYFMDH-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 436.47, ALogP 4.16, HBA 7, HBD 1, PSA 110.59, QED 0.35
Compound (SMILES): CCCCN1C(=O)/C(=N\Nc2ccccc2O)c2ccccc21
InChIKey: GBMBFEKPBJAWLZ-JZJYNLBNSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 3.36, HBA 4, HBD 2, PSA 64.93, QED 0.66
Compound (SMILES): CCN(CC)C(S)=Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIKey: OSZZHOCQEJIFDM-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.4, ALogP 2.52, HBA 5, HBD 1, PSA 68.2, QED 0.39
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1nc(-c2ccncc2)ncc1S(=O)(=O)c1ccccc1
InChIKey: SBWTZVRCUMHJBO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.58, ALogP 5.47, HBA 7, HBD 0, PSA 85.7, QED 0.34
Compound (SMILES): CCCCCCCCn1c(=O)c(C(=O)OC)c(N)c2ccccc21
InChIKey: URSILZJIVKMCME-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.43, ALogP 3.73, HBA 5, HBD 1, PSA 74.32, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C
InChIKey: KYZZPAIOLUDIEZ-KRWDZBQOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 507.63, ALogP 3.03, HBA 7, HBD 3, PSA 142.72, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1Cl
InChIKey: MBMCWDNXHQYXFF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.78, ALogP 3.75, HBA 3, HBD 2, PSA 71.19, QED 0.84
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nnc([C@@H](N)Cc3c[nH]c4ccccc34)o2)c1.Cl
InChIKey: XLOHMCULAWTIJH-LMOVPXPDSA-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 421.53, ALogP 4.14, HBA 6, HBD 3, PSA 109.83, QED 0.39
Compound (SMILES): COC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12
InChIKey: BUKQZJZSLPYEOY-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 295.34, ALogP 3.49, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2c(Cl)n(C)c3ccccc23)cc1
InChIKey: KYHTWKCDLVOIBX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.77, ALogP 4.39, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CCNc1nc(Oc2c(Cl)cccc2Cl)cc(C(F)(F)F)n1
InChIKey: GUHCWPAQANNICY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.14, ALogP 5.03, HBA 4, HBD 1, PSA 47.04, QED 0.84
Compound (SMILES): COc1ccc2c(c1)OCc1c-2oc2cc(OC)ccc12
InChIKey: FLEXCYTURSFUNC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.3, ALogP 4.01, HBA 4, HBD 0, PSA 40.83, QED 0.71
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: GMGQGZYFQSCZCW-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 40221 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.23, ALogP 2.85, HBA 3, HBD 1, PSA 72.24, QED 0.66
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)Sc2cccc[n+]2[O-])sc2c1CCN(Cc1ccccc1)C2
InChIKey: BGEITUDXWLKHIX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 497.64, ALogP 4.24, HBA 7, HBD 1, PSA 85.58, QED 0.22
Compound (SMILES): C=CCNc1nc(-c2sc(NC(=O)CC)nc2C)cs1
InChIKey: KKIRFKFYYRXZIV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.43, ALogP 3.52, HBA 6, HBD 2, PSA 66.91, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCCC2)s1
InChIKey: AHXNCGUEOCEZLI-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 212.27, ALogP 2.65, HBA 4, HBD 0, PSA 46.38, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1S(=O)(=O)N1CCCCCC1
InChIKey: CZHHBZCZKSPWOI-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 469.61, ALogP 3.55, HBA 4, HBD 1, PSA 86.79, QED 0.7
Compound (SMILES): CCCN(CCC)CCCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C
InChIKey: FFBQUDSJGFYCTM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.59, ALogP 3.38, HBA 6, HBD 1, PSA 68.5, QED 0.44
Compound (SMILES): COc1ccc(-c2nc(-c3cccc(C)c3)no2)cc1OC
InChIKey: UHSBAAQSHOSGQD-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 296.33, ALogP 3.73, HBA 5, HBD 0, PSA 57.38, QED 0.73
Compound (SMILES): COc1cc(N2CCOCC2)ccc1C=C1C(=O)NC(=O)NC1=O
InChIKey: CRYWJHOHJMFHGX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.33, ALogP 0.28, HBA 6, HBD 2, PSA 96.97, QED 0.61
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(Br)cc2)cc1N
InChIKey: JKLWLDQXFCTDSF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 326.22, ALogP 3.94, HBA 4, HBD 1, PSA 52.32, QED 0.87
Compound (SMILES): CC1CCCCN1CCNC(=O)c1cnn2ccccc12
InChIKey: AGRHXJYYRXGTHF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.38, ALogP 1.94, HBA 4, HBD 1, PSA 49.64, QED 0.93
Compound (SMILES): C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1
InChIKey: DWBRQZYYESCGBK-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  5060 nM (pChEMBL 5.296000003814697)
Descriptors: MW 343.36, ALogP 1.22, HBA 7, HBD 1, PSA 73.85, QED 0.71
Compound (SMILES): O.O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: GMGIWEZSKCNYSW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): CCCC(=O)c1cc(F)c(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C
InChIKey: CXCQOQAQIDPIDJ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 404.51, ALogP 3.63, HBA 4, HBD 0, PSA 57.69, QED 0.69
Compound (SMILES): O=C1CC(c2ccco2)CC(=O)C1=CNc1ccccc1-c1ccccc1
InChIKey: ADYXMVASDKFVMG-CYVLTUHYSA-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 357.41, ALogP 4.96, HBA 4, HBD 1, PSA 59.31, QED 0.53
Compound (SMILES): CCOC(=O)C1C(=O)C=C(c2ccc(Br)cc2)CC1c1ccco1
InChIKey: MAJHJPAVDGPNSF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.25, ALogP 4.36, HBA 4, HBD 0, PSA 56.51, QED 0.58
Compound (SMILES): CCc1c(C)nc(SCCOc2ccc(OC(C)C)cc2)nc1O
InChIKey: DHZHHJMXXHXRDE-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.47, ALogP 4.01, HBA 6, HBD 1, PSA 64.47, QED 0.44
Compound (SMILES): O=C(CSc1cccs1)Nc1ccc2ccccc2c1
InChIKey: LRJAERRIYDKBMF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.42, ALogP 4.63, HBA 3, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): CCCCS/C(=C(/C#N)C(N)=O)c1cc2c([nH]1)CCCC2
InChIKey: FQOLJHJIJJBTRH-QINSGFPZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 303.43, ALogP 3.15, HBA 3, HBD 2, PSA 82.67, QED 0.48
Compound (SMILES): Cc1ncc(CC(=O)n2cc(C(=O)c3cc(Cl)ccc3O)cn2)s1
InChIKey: USCSGFLVXLAPQD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.81, ALogP 3.12, HBA 7, HBD 1, PSA 85.08, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(CCCC(=O)NCCc3cc(OC)ccc3OC)no2)cc1
InChIKey: BTTYIMBOILEUCO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.5, ALogP 4.05, HBA 6, HBD 1, PSA 82.82, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN(C(=O)c1ccco1)C1CCCCC1
InChIKey: XCLVQUVXXSTHQO-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 390.87, ALogP 4.36, HBA 4, HBD 1, PSA 71.78, QED 0.8
Compound (SMILES): COc1ccc(NC2CC(=O)N(c3cccc(C)c3)C2=O)cc1
InChIKey: XQIFLVAOUNFAAK-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 310.35, ALogP 2.75, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): Cc1c(OC(=O)c2ccc([N+](=O)[O-])cc2)c2c(c[n+]1C)COC(C)(C)OC2.[I-]
InChIKey: NHDXCNIPGVNLDM-UHFFFAOYSA-M
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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 373.39, ALogP 2.73, HBA 6, HBD 0, PSA 91.78, QED 0.36
Compound (SMILES): Nc1ccc2[nH]c(-c3cccc(-c4nc5cc(N)ccc5[nH]4)n3)nc2c1
InChIKey: MRLDMASHZJNTTF-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 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 341.38, ALogP 3.33, HBA 5, HBD 4, PSA 122.29, QED 0.37
Compound (SMILES): O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1cncc(Br)c1
InChIKey: RSMZSAJDWSQNDF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 3149.5 nM (pChEMBL 5.5)
Descriptors: MW 419.33, ALogP 4.09, HBA 5, HBD 2, PSA 66.91, QED 0.63
Compound (SMILES): CN1C(=O)C(=Cc2ccc(N3CCCCCC3)cc2)C(=O)N(C)C1=O
InChIKey: XYAVSMAPPBOAKD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 13140 nM (pChEMBL 4.880000114440918)
Descriptors: MW 341.41, ALogP 2.5, HBA 4, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1
InChIKey: PYLKDKVZEBKODU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 416.54, ALogP 1.92, HBA 5, HBD 1, PSA 70.08, QED 0.75
Compound (SMILES): CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1
InChIKey: KQEUZBSJBDVYHZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.54, ALogP 2.91, HBA 7, HBD 0, PSA 67.15, QED 0.44
Compound (SMILES): CCCCCCN1C=CC=C/C1=C\C=C(C#N)C#N
InChIKey: NAINCYHPYCPJEE-MHWRWJLKSA-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 253.35, ALogP 3.81, HBA 3, HBD 0, PSA 50.82, QED 0.53
Compound (SMILES): CCCCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)c1
InChIKey: MVUSQLSVOSMZFA-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 = 315.5 nM (pChEMBL 6.5)
Descriptors: MW 514.4, ALogP 4.35, HBA 5, HBD 0, PSA 91.19, QED 0.44
Compound (SMILES): COc1ccc(N2C(=O)C(Cl)=C(NCc3ccccc3)C2=O)cc1
InChIKey: CRXLIRUOIHBZAC-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 342.78, ALogP 2.81, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CC(C)CC1NC(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O
InChIKey: OUJACPHZCVVYRK-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 332.36, ALogP 1.61, HBA 5, HBD 1, PSA 84.94, QED 0.65
Compound (SMILES): N#Cc1c(NC(=O)c2cc(-n3cnnc3)ccc2Cl)sc2c1CCCC2
InChIKey: BUIROJFEMNRAKQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 12650 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.86, ALogP 3.98, HBA 6, HBD 1, PSA 83.6, QED 0.74
Compound (SMILES): O=C(NCC(=O)N(Cc1cccs1)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1
InChIKey: UJEGVGXAONEETB-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 466.56, ALogP 3.29, HBA 6, HBD 2, PSA 104.54, QED 0.5
Compound (SMILES): CCOc1cc(CNc2ccc3c(c2)CCC3)ccc1OC
InChIKey: NDDSZOUTLURYTL-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 297.4, ALogP 4.19, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC23C=CC(O2)C2C(=O)N(c4ccccc4)C(=O)C23)cc1
InChIKey: XHMROGGYPWRSMX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.48, ALogP 1.79, HBA 5, HBD 1, PSA 92.78, QED 0.58
Compound (SMILES): CC(c1ccccc1)C1CC(=O)N(Cc2ccco2)C1=O
InChIKey: MKURUVKEYHSKKR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.33, ALogP 2.96, HBA 3, HBD 0, PSA 50.52, QED 0.81
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5cc(F)ccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: KYDPWWRMILRYJV-WIJQUUODSA-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 676.76, ALogP 6.29, HBA 5, HBD 1, PSA 87.64, QED 0.2
Compound (SMILES): CCOc1cc2c3c(c1)C1(Nc4ccccc4S1)C(=O)N3C(C)(C)CC2C
InChIKey: ZCCJQTFZEZPWFV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.51, ALogP 5.09, HBA 4, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccccc2)c1
InChIKey: VIZBBHFFDPRVPY-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 408.45, ALogP 3.83, HBA 5, HBD 2, PSA 89.79, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cccnc2)c([N+](=O)[O-])c1
InChIKey: NNFCFDYRIJDRTR-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  42300 nM (pChEMBL 4.374000072479248)
Descriptors: MW 305.21, ALogP 2.55, HBA 8, HBD 1, PSA 154.34, QED 0.65
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1ccccc1Cl
InChIKey: BUJTZUJOKDKHSJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 433.94, ALogP 4.85, HBA 4, HBD 2, PSA 75.6, QED 0.47
Compound (SMILES): COc1cc2cc(C(c3nnnn3C3CCCC3)N(C)C3CCCCC3)c(O)nc2cc1OC
InChIKey: NBOKFGRVUHMWFU-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 466.59, ALogP 4.41, HBA 9, HBD 1, PSA 98.42, QED 0.55
Compound (SMILES): N#Cc1c2n(c(=S)n(-c3ccccc3[N+](=O)[O-])c1=O)CCCCC2
InChIKey: FLQPDZNXDBPEPH-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 342.38, ALogP 2.87, HBA 7, HBD 0, PSA 93.86, QED 0.48
Compound (SMILES): CN1C[C@@H](CO)C=C2c3cccc4[nH]cc(c34)CC21
InChIKey: BIXJFIJYBLJTMK-MYHCZTBNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.33, ALogP 2.03, HBA 2, HBD 2, PSA 39.26, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)c2ccccc2)nc1
InChIKey: NVIZNXXUBXUVGG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 264.26, ALogP 1.82, HBA 5, HBD 0, PSA 90.17, QED 0.62
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1cccnc1
InChIKey: UHTUCYVEUNSRDJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.31, ALogP 3.5, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CCCCCc1ccc(OCCOCC[n+]2cn(C)c3ccccc32)c(CCCCC)c1.[Br-]
InChIKey: NHRNLKSGMOKTIU-UHFFFAOYSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.65, ALogP 6.03, HBA 3, HBD 0, PSA 27.27, QED 0.21
Compound (SMILES): Cc1cc(SC(NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)ncn1
InChIKey: PBZGELPWAJAECO-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 394.69, ALogP 4.14, HBA 4, HBD 1, PSA 54.88, QED 0.37
Compound (SMILES): CCNc1cc(O)ccc1C
InChIKey: CTGSQPRDMHCIMM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 151.21, ALogP 2.13, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): COc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1
InChIKey: SWDLKHIZOBMHOX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 300.38, ALogP 2.5, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): Cc1nc([N+](=O)[O-])c(Br)n1Cc1ccc(Cl)c(Cl)c1
InChIKey: GUNDYOSMXWMGCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 8441 nM (pChEMBL 5.070000171661377)
Descriptors: MW 365.01, ALogP 4.22, HBA 4, HBD 0, PSA 60.96, QED 0.6
Compound (SMILES): O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(Br)s1
InChIKey: PJTDHIGEIKDDBT-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 358.16, ALogP 3.63, HBA 5, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(OC)c(Cl)c2)c1C
InChIKey: XGEKHVNDUFEGDE-LICLKQGHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.9, ALogP 4.27, HBA 6, HBD 1, PSA 93.35, QED 0.38
Compound (SMILES): Cl.Fc1ccc(Nc2ncnc3sc4c(c23)CCC4)cc1
InChIKey: RVGMHBJSUSAJDI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.35, ALogP 4.06, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1cc(N2CCN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)CC2)c2ccccc2n1
InChIKey: FLEYBKKTQCGMNN-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 431.52, ALogP 4.9, HBA 7, HBD 0, PSA 75.4, QED 0.34
Compound (SMILES): CCOC(=O)COc1ccc(C2NC(C(=O)O)CS2)cc1
InChIKey: MJQZSWSYPVCYIT-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 311.36, ALogP 1.42, HBA 6, HBD 2, PSA 84.86, QED 0.77
Compound (SMILES): CCCCCCCCN[C@@H](C)[C@H](O)c1ccc(SC(C)C)cc1
InChIKey: BFCDFTHTSVTWOG-PXNSSMCTSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 337.57, ALogP 5.56, HBA 3, HBD 2, PSA 32.26, QED 0.39
Compound (SMILES): Clc1cc2nc3ccccn3c2cc1Cl
InChIKey: KGOQVKQJXJLTDN-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 237.09, ALogP 3.79, HBA 2, HBD 0, PSA 17.3, QED 0.58
Compound (SMILES): COc1ccc(C2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)cc1
InChIKey: BGMIFAULNOLKCG-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 362.45, ALogP 4.04, HBA 4, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3Cl)[nH]n2)c(O)c1
InChIKey: YWJJPZQGZXAJDF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 284.75, ALogP 4.41, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): O=C(O)[C@@H]1CSC2(CCSC2)N1
InChIKey: DFOYWPNNFKSLFW-DSEUIKHZSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 205.3, ALogP 0.61, HBA 4, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): Cc1cc(C)cc(Cn2ncc(Cl)c(Cl)c2=O)c1
InChIKey: LQCNMWUGGBGOSX-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 283.16, ALogP 3.22, HBA 3, HBD 0, PSA 34.89, QED 0.85
Compound (SMILES): Cc1c(OCc2nn[nH]n2)ccc2c3c(c(=O)oc12)CCC(C)C3
InChIKey: XZYPMPKDHQMQGP-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 326.36, ALogP 2.32, HBA 6, HBD 1, PSA 93.9, QED 0.74
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CCc1ccccc1)OCO2
InChIKey: NTSCFCYHALGDOJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.34, ALogP 3.19, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): Cc1nc2ncnn2c(Nc2ccc3c(c2)OCO3)c1Cc1ccccc1
InChIKey: JJOLTTJYOLRMQV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.39, ALogP 3.5, HBA 7, HBD 1, PSA 73.57, QED 0.6
Compound (SMILES): O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccc2c(c1)OCO2
InChIKey: XHOWQCGJQWKRTR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 405.44, ALogP 3.28, HBA 8, HBD 1, PSA 91.16, QED 0.4
Compound (SMILES): COc1ccc(C(=O)NC(=S)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: BLSFWWQNJIEODB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.51, ALogP 4.41, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIKey: LNIPYBUMGBKFKQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 299.33, ALogP 2.58, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): CCN1C=C(C(=O)OC)C(c2cccc(OC)c2OC)C(C(=O)OC)=C1
InChIKey: CUPXJGBXAHBDKX-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.39, ALogP 2.24, HBA 7, HBD 0, PSA 74.3, QED 0.72
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccco4)cc3)c(=O)c3sccc32)c(C)c1
InChIKey: SCIJQIBAVRQUOE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 556.64, ALogP 4.36, HBA 8, HBD 2, PSA 115.34, QED 0.29
Compound (SMILES): CC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1OC(=O)c1ccccc1C(=O)O
InChIKey: JQPMUVLMMAFMKZ-VOZBZGINSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 302.37, ALogP 3.76, HBA 3, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): Oc1ccc2ccccc2c1CN1CCCC1
InChIKey: YRXPWVCSCXEVLJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 227.31, ALogP 3.14, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(CCC#N)c3n2)CC1
InChIKey: ZLLPURSCEJKCNE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 1.64, HBA 8, HBD 0, PSA 90.94, QED 0.62