lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2nc(Nc3cccc(F)c3)nc(N)c2cc1OC
InChIKey: WRXWGWYMQPFZIM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.32, ALogP 3.11, HBA 6, HBD 2, PSA 82.29, QED 0.77
Compound (SMILES): Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: KKVYYGGCHJGEFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 478.95, ALogP 6.41, HBA 7, HBD 3, PSA 104.3, QED 0.26
Compound (SMILES): CCN(CC)CCn1c(=N)n(CC(O)COc2ccccc2C)c2ccccc21
InChIKey: QSXDXKQXUFBCJW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 396.54, ALogP 3.01, HBA 6, HBD 2, PSA 66.41, QED 0.55
Compound (SMILES): CCOC(=O)c1c(CSC(=N)N)n(-c2ccccc2)c2cc(Br)c(OC(C)=O)cc12
InChIKey: XEYANNMNRFTJKP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.38, ALogP 4.62, HBA 7, HBD 2, PSA 107.4, QED 0.23
Compound (SMILES): Cc1ccccc1OCC(O)Cn1c(=N)n(CCN2CCCCC2)c2ccccc21
InChIKey: JSWWJFBOMZWQSQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.55, ALogP 3.16, HBA 6, HBD 2, PSA 66.41, QED 0.6
Compound (SMILES): CN1CCc2c(sc(N)c2C(N)=O)C1
InChIKey: RKGNQBHEDRIANC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 211.29, ALogP 0.42, HBA 4, HBD 2, PSA 72.35, QED 0.71
Compound (SMILES): COc1cc2nc(Nc3ccc(F)cc3)nc(N)c2cc1OC
InChIKey: IIQIXHXVYQPPQM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.32, ALogP 3.11, HBA 6, HBD 2, PSA 82.29, QED 0.77
Compound (SMILES): C=CC1CN2CCC1CC2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc12
InChIKey: VMOSPCSOWBEFCJ-ACGXNFJMSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 428.53, ALogP 5.04, HBA 5, HBD 0, PSA 51.66, QED 0.41
Compound (SMILES): CCOC(=O)c1ccc2nc(C)cc(Nc3ccc(N4CCCCC4)cc3)c2c1
InChIKey: ZOTVYWANHLMHHN-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Competitive inhibition of Mycobacterium tuberculosis InhA using varying concentrations of DD-CoA as substrate assessed as inhibition constant for enzyme-inhibitor binary complex in presence of NADH by Lineweaver-Burk plot analysis
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.5, ALogP 5.45, HBA 5, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): CCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: XVEBRLBGCRNIRF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.39, ALogP 5.53, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CCCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21
InChIKey: FZFXKVXUQPPZJU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.49, ALogP 3.86, HBA 5, HBD 2, PSA 63.17, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnc2ccc(C3CCNCC3)cn12
InChIKey: DGSMEFWSLXFLQA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of full length FGFR1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K10 tracer by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.84, ALogP 3.71, HBA 4, HBD 2, PSA 58.43, QED 0.75
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21
InChIKey: AGJZCWVTGOVGBS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: TP_TRANSPORTER: inhibition of TEA uptake in Xenopus laevis oocytes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 327.45, ALogP 5.04, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
InChIKey: FPJQGFLUORYYPE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): COc1cc2nc(Nc3cccc(F)c3)nc(N)c2cc1OC
InChIKey: WRXWGWYMQPFZIM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.32, ALogP 3.11, HBA 6, HBD 2, PSA 82.29, QED 0.77
Compound (SMILES): Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: KKVYYGGCHJGEFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation preincubated for 1 hr by Western blot method
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 478.95, ALogP 6.41, HBA 7, HBD 3, PSA 104.3, QED 0.26
Compound (SMILES): CCOC(=O)c1c(CSC(=N)N)n(-c2ccccc2)c2cc(Br)c(OC(C)=O)cc12
InChIKey: XEYANNMNRFTJKP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 490.38, ALogP 4.62, HBA 7, HBD 2, PSA 107.4, QED 0.23
Compound (SMILES): Cc1ccccc1OCC(O)Cn1c(=N)n(CCN2CCCCC2)c2ccccc21
InChIKey: JSWWJFBOMZWQSQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.55, ALogP 3.16, HBA 6, HBD 2, PSA 66.41, QED 0.6
Compound (SMILES): CN1CCc2c(sc(N)c2C(N)=O)C1
InChIKey: RKGNQBHEDRIANC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 211.29, ALogP 0.42, HBA 4, HBD 2, PSA 72.35, QED 0.71
Compound (SMILES): COc1cc2nc(Nc3ccc(F)cc3)nc(N)c2cc1OC
InChIKey: IIQIXHXVYQPPQM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.32, ALogP 3.11, HBA 6, HBD 2, PSA 82.29, QED 0.77
Compound (SMILES): C=CC1CN2CCC1CC2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc12
InChIKey: VMOSPCSOWBEFCJ-ACGXNFJMSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 428.53, ALogP 5.04, HBA 5, HBD 0, PSA 51.66, QED 0.41
Compound (SMILES): CCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: XVEBRLBGCRNIRF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 314.39, ALogP 5.53, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CCCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21
InChIKey: FZFXKVXUQPPZJU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.49, ALogP 3.86, HBA 5, HBD 2, PSA 63.17, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnc2ccc(C3CCNCC3)cn12
InChIKey: DGSMEFWSLXFLQA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of full length FLT1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K9 tracer by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.84, ALogP 3.71, HBA 4, HBD 2, PSA 58.43, QED 0.75
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 624.6 nM (pChEMBL 6.199999809265137)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21
InChIKey: AGJZCWVTGOVGBS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of TEA uptake in Xenopus laevis oocytes
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 327.45, ALogP 5.04, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
InChIKey: FPJQGFLUORYYPE-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): CCOC(=O)c1c(CSC(=N)N)n(-c2ccccc2)c2cc(Br)c(OC(C)=O)cc12
InChIKey: XEYANNMNRFTJKP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.38, ALogP 4.62, HBA 7, HBD 2, PSA 107.4, QED 0.23
Compound (SMILES): CN1CCc2c(sc(N)c2C(N)=O)C1
InChIKey: RKGNQBHEDRIANC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 211.29, ALogP 0.42, HBA 4, HBD 2, PSA 72.35, QED 0.71
Compound (SMILES): C=CC1CN2CCC1CC2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc12
InChIKey: VMOSPCSOWBEFCJ-ACGXNFJMSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 428.53, ALogP 5.04, HBA 5, HBD 0, PSA 51.66, QED 0.41
Compound (SMILES): CCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: XVEBRLBGCRNIRF-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 314.39, ALogP 5.53, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CCCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21
InChIKey: FZFXKVXUQPPZJU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.49, ALogP 3.86, HBA 5, HBD 2, PSA 63.17, QED 0.56
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21
InChIKey: AGJZCWVTGOVGBS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake in OCT1-expressing HEK293 cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 327.45, ALogP 5.04, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
InChIKey: FPJQGFLUORYYPE-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 20451 nM (pChEMBL 4.690000057220459)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): CCOC(=O)c1c(CSC(=N)N)n(-c2ccccc2)c2cc(Br)c(OC(C)=O)cc12
InChIKey: XEYANNMNRFTJKP-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 3231.44 nM (pChEMBL 5.489999771118164)
Descriptors: MW 490.38, ALogP 4.62, HBA 7, HBD 2, PSA 107.4, QED 0.23
Compound (SMILES): CN1CCc2c(sc(N)c2C(N)=O)C1
InChIKey: RKGNQBHEDRIANC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 211.29, ALogP 0.42, HBA 4, HBD 2, PSA 72.35, QED 0.71
Compound (SMILES): CCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: XVEBRLBGCRNIRF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.39, ALogP 5.53, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21
InChIKey: AGJZCWVTGOVGBS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: TP_TRANSPORTER: inhibition of TEA uptake in OCT1-expressing HeLa cells
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 327.45, ALogP 5.04, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
InChIKey: FPJQGFLUORYYPE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): CCOC(=O)c1c(CSC(=N)N)n(-c2ccccc2)c2cc(Br)c(OC(C)=O)cc12
InChIKey: XEYANNMNRFTJKP-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5899 nM (pChEMBL 5.230000019073486)
Descriptors: MW 490.38, ALogP 4.62, HBA 7, HBD 2, PSA 107.4, QED 0.23
Compound (SMILES): CN1CCc2c(sc(N)c2C(N)=O)C1
InChIKey: RKGNQBHEDRIANC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 211.29, ALogP 0.42, HBA 4, HBD 2, PSA 72.35, QED 0.71
Compound (SMILES): CCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: XVEBRLBGCRNIRF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.39, ALogP 5.53, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 11177.1 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21
InChIKey: AGJZCWVTGOVGBS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake in Xenopus laevis oocytes
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 327.45, ALogP 5.04, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
InChIKey: FPJQGFLUORYYPE-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 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): CCOC(=O)c1c(CSC(=N)N)n(-c2ccccc2)c2cc(Br)c(OC(C)=O)cc12
InChIKey: XEYANNMNRFTJKP-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 23550 nM (pChEMBL 4.630000114440918)
Descriptors: MW 490.38, ALogP 4.62, HBA 7, HBD 2, PSA 107.4, QED 0.23
Compound (SMILES): CN1CCc2c(sc(N)c2C(N)=O)C1
InChIKey: RKGNQBHEDRIANC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 211.29, ALogP 0.42, HBA 4, HBD 2, PSA 72.35, QED 0.71
Compound (SMILES): CCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: XVEBRLBGCRNIRF-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 314.39, ALogP 5.53, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 5548.6 nM (pChEMBL 5.260000228881836)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21
InChIKey: AGJZCWVTGOVGBS-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 327.45, ALogP 5.04, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
InChIKey: FPJQGFLUORYYPE-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 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): CN1CCc2c(sc(N)c2C(N)=O)C1
InChIKey: RKGNQBHEDRIANC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 211.29, ALogP 0.42, HBA 4, HBD 2, PSA 72.35, QED 0.71
Compound (SMILES): CCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: XVEBRLBGCRNIRF-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 314.39, ALogP 5.53, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 445.8 nM (pChEMBL 6.349999904632568)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
InChIKey: FPJQGFLUORYYPE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): CN1CCc2c(sc(N)c2C(N)=O)C1
InChIKey: RKGNQBHEDRIANC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 211.29, ALogP 0.42, HBA 4, HBD 2, PSA 72.35, QED 0.71
Compound (SMILES): CCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: XVEBRLBGCRNIRF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.39, ALogP 5.53, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 8686.6 nM (pChEMBL 5.059999942779541)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
InChIKey: FPJQGFLUORYYPE-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): CCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: XVEBRLBGCRNIRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 314.39, ALogP 5.53, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
InChIKey: FPJQGFLUORYYPE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 peptide as substrate incubated for 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): CCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: XVEBRLBGCRNIRF-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  7280 nM (pChEMBL 5.138000011444092)
Descriptors: MW 314.39, ALogP 5.53, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 202.9 nM (pChEMBL 6.690000057220459)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: XVEBRLBGCRNIRF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 = 43795 nM (pChEMBL 4.360000133514404)
Descriptors: MW 314.39, ALogP 5.53, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 1035.3 nM (pChEMBL 5.989999771118164)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
InChIKey: FPJQGFLUORYYPE-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
InChIKey: FPJQGFLUORYYPE-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-[n+]2ccn(CCC(C)C)c2)cc1
InChIKey: PPTRFFFOCKTEGG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.55, ALogP 4.46, HBA 5, HBD 0, PSA 82.83, QED 0.4
Compound (SMILES): Cc1cccc(Cn2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2=O)c1
InChIKey: BPWHHUXQDRZZPG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 3.23, HBA 5, HBD 1, PSA 69.56, QED 0.76
Compound (SMILES): CCOc1ncccc1C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: LXRQNZPHJBCZRS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 364.43, ALogP 4.11, HBA 6, HBD 1, PSA 68.52, QED 0.58
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCCC(c2nc(-c3cccs3)no2)C1
InChIKey: BDWLILFPLXVQLM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 357.41, ALogP 3.96, HBA 5, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1
InChIKey: OHZBTUSRWKVLNG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.33, ALogP 4.34, HBA 4, HBD 1, PSA 72.24, QED 0.49
Compound (SMILES): C=CCn1c(=O)c2c3c(sc2n2c(Nc4ccccc4)nnc12)CCCC3
InChIKey: DPAVPDMEKWWXGR-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 377.47, ALogP 3.91, HBA 7, HBD 1, PSA 64.22, QED 0.55