lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
InChIKey: PWACSDKDOHSSQD-IUTFFREVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human ADRB1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.45, ALogP 4.02, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CC(C)Cc1ccc(CC(=O)O)cc1
InChIKey: CYWFCPPBTWOZSF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 192.26, ALogP 2.51, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
InChIKey: PWACSDKDOHSSQD-IUTFFREVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.45, ALogP 4.02, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of influenza A virus (A/Perth/16/2009(H3N2)) neuraminidase using MUNANA substrate pre-incubated for 30 mins before substrate addition by fluorometric assay
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
InChIKey: PWACSDKDOHSSQD-IUTFFREVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as inhibition constant incubated for 4 hrs by competitive binding assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.45, ALogP 4.02, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of influenza A virus (A/California/07/2009(H1N1)) pdm09 neuraminidase using MUNANA substrate pre-incubated for 30 mins before substrate addition by fluorometric assay
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of recombinant Influenza A virus H1N1 neuraminidase using 4-methylumbelliferyl-alpha-D-Nacetylneuraminic acid sodium salt hydrate as substrate by fluorometry
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
InChIKey: PWACSDKDOHSSQD-IUTFFREVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as dissociation constant incubated for 4 hrs by competitive binding assay
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 348.45, ALogP 4.02, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus H5N1 neuraminidase using 4-methylumbelliferyl-alpha-D-Nacetylneuraminic acid sodium salt hydrate as substrate by fluorometry
Measurement: IC50 = 88200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus H3N2 neuraminidase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus H3N2 neuraminidase E119V mutant
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 wild type neuraminidase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 neuraminidase H275Y mutant
Measurement: IC50 = 79940 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 61100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase activity in Influenza A virus (A/PR/8/34 (H1N1)) infected in MDCK cells using 4-MU-NANA as substrate pretreated for 30 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/Anhui/1/2005(H5N1) neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Anhui/1/2013(H7N9) neuraminidase 150 cavity at 10 uM using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition measured after 30 mins by fluorescence assay relative to control
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/California/04/2009(H1N1) neuraminidase H274Y mutant using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 4071 nM (pChEMBL 5.389999866485596)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: C4LRQ6
Assay: Inhibition of Influenza A virus A/Anhui/1/2005(H5N1) neuraminidase H274Y mutant using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 6095 nM (pChEMBL 5.210000038146973)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/California/04/2009 (H1N1) neuraminidase expressed by HEK293 cells incubated for 1 hr using 4-MU-NANA substrate by spectrofluorometric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase expressed by HEK293 cells incubated for 1 hr using 4-MU-NANA substrate by spectrofluorometric assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2013 (H7N9) neuraminidase expressed by HEK293 cells incubated for 1 hr using 4-MU-NANA substrate by spectrofluorometric assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: P06820
Assay: Activity assay for influenza virus neuraminidase: Experimental materials:NA (neuraminidase) solution: allantoic fluid of chicken embryo infected by influenza virus;Enzyme catalyzed reaction system:    330 mmol/L of MES buffer solution (pH 3.5);    200 μmol/L of fluorogenic substrate MUNANA (2′-(4-methylumbelliferyl)-α-D-N-acetylneuraminic acid);4 mmol/L of CaCl2 solution;    Stop buffer: 14 mmol/L of NaOH solution (14 mmol/L, 83% ethanol);    Oseltamivir: 1 mmol/L;Enzyme activity assay:    NA solution (with different diluted concentration) 40 μl;    MES (fatty acid methyl ester sulfonate) (330 mmol/L): 10 μl;    CaCl2 (4 mmol/L): 10 μl;    MUNANA (200 μmol/L): 10 μl;    H2O: 30 μl;    The above materials were mixed together and incubated for 15 minutes, and 150 μl of the stop buffer was added:    EX=355 nm XM=460 nm.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B neuraminidase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza Virus A/Brest/IDT7490/08 (H1N1) neuraminidase
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza Virus A/Potsdam/15/81 (H1N1) neuraminidase
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza Virus A/Belzig/2/01 (H1N1) neuraminidase
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza Virus A/Horneburg/IDT7489/08 (H1N1) neuraminidase
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus (A/California/08/2009(H1N1)) neuraminidase H274Y mutant expressed in human 293T cells after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 12290 nM (pChEMBL 4.909999847412109)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/08/2009(H1N1)) wild type neuraminidase expressed in human 293T cells after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 51540 nM (pChEMBL 4.289999961853027)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sw/Kor/CAH1/04 (H1N1) KCTC 11165BP neuraminidase after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 95220 nM (pChEMBL 4.019999980926514)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12)C(=O)N(C)c1ccccc1
InChIKey: UKKZQBRJAFGYNQ-DCFHFQCYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 524.58, ALogP 4.26, HBA 5, HBD 2, PSA 121.65, QED 0.25
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: SEIYTUXVBUEZJL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity towards Cysteinyl leukotriene D4 receptor (cysLT1) was measured by the displacement of [3H]LTD4 radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 490.48, ALogP 4.35, HBA 8, HBD 2, PSA 135.89, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C(=O)O)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: JTHIYDNBNYRAEL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 509.52, ALogP 1.82, HBA 10, HBD 3, PSA 166.13, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(N)n(C)n3)[nH]c2n(CCC)c1=O
InChIKey: WBHQSNZTNHUEAG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.38, ALogP 0.69, HBA 8, HBD 2, PSA 116.52, QED 0.71
Compound (SMILES): CCCn1c(=O)c2c(nc(-c3ccc(N)cc3)n2C)n(CCC)c1=O
InChIKey: HKELGASCWOXSKD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 341.42, ALogP 1.97, HBA 7, HBD 1, PSA 87.84, QED 0.72
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
InChIKey: JBRUCLKAHIYELE-IMJJTQAJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 363.46, ALogP 1.26, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)C(C)(C)C(=O)NO
InChIKey: FOCKEUBBGLJYBX-HOTGVXAUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 377.49, ALogP 1.65, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccncc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: JDPWNPWAQWVCNH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 466.5, ALogP 1.52, HBA 10, HBD 2, PSA 141.72, QED 0.38
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)NCC2CCC2)c(N)c1=O
InChIKey: OELZFXTXLBIKDS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 448.55, ALogP 0.42, HBA 8, HBD 4, PSA 162.2, QED 0.45
Compound (SMILES): O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
InChIKey: LJYGXPCCGGSATE-UHFFFAOYSA-P
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to paraoxon-human AChE complex
Measurement: Kd = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 286.33, ALogP 0.97, HBA 4, HBD 2, PSA 72.94, QED 0.36
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: FSZCRDFBHYDYEK-YSPTWPDASA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.15)
Measurement: Ki < 220 nM (pChEMBL 6.6579999923706055)
Descriptors: MW 760.89, ALogP 1.67, HBA 10, HBD 4, PSA 209.1, QED 0.19
Compound (SMILES): CCC[n+]1ccc(/C=N/OCc2c(Cl)cccc2Cl)cc1
InChIKey: LJSJZHNTOIAAGO-YBFXNURJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Reduction of dissociation rate of [3H]N-methylscopolamine ([3H]NMS) from muscarinic acetylcholine receptor M2 of pig heart
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 324.23, ALogP 4.24, HBA 2, HBD 0, PSA 25.47, QED 0.44
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)C2CCCCC2)c(N)c1=O
InChIKey: UUJINLCQAWPDGL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.56, ALogP 1.45, HBA 8, HBD 3, PSA 150.17, QED 0.61
Compound (SMILES): COC(=O)C(CSC1CCCCC1)n1c(=O)n2n(c1=O)C(C(=O)NCc1ccc(N)nc1C)C=CC2
InChIKey: BIYQZBZXGSLYFH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 516.62, ALogP 1.3, HBA 11, HBD 2, PSA 143.24, QED 0.39
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)C1C=CCn2c(=O)n(C(CSc3ccc(Cl)c(Cl)c3)C(=O)O)c(=O)n21
InChIKey: CQOZQGWBNYLNHN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 565.44, ALogP 2.25, HBA 10, HBD 3, PSA 154.24, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc([C@@H]3CN4CCC[C@H]4c4ccccc43)cc2)cc1
InChIKey: TZGYXJGJLVOBLN-DQEYMECFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 413.52, ALogP 5.62, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: IEUDFLVLULWXJM-BJKOFHAPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 383.5, ALogP 5.61, HBA 2, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2cccc(NC(=O)NC(C)(C)C)c2)cc1OC1CCCC1
InChIKey: ZJQKZGNVEFZUMR-AREMUKBSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 487.64, ALogP 6.71, HBA 4, HBD 2, PSA 72.48, QED 0.37
Compound (SMILES): CCc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(-c3nn[nH]n3)c1)N=C2c1ccccc1F
InChIKey: FIVXECIRGRXOPV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was evaluated for the inhibition of 124 I-CCK-8 binding at Cholecystokinin type B receptor on guinea pig cerebral cortical membranes
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 649.73, ALogP 4.55, HBA 7, HBD 3, PSA 148.57, QED 0.27
Compound (SMILES): N#CN=C1N(Cc2ccc(C#N)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(C#N)cc1
InChIKey: OVWUCIMTLKQUJB-WDKGQIBQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 580.69, ALogP 4.53, HBA 6, HBD 2, PSA 130.67, QED 0.29
Compound (SMILES): N#CN=C1N(Cc2cccc(C#N)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(C#N)c1
InChIKey: VFFWIVQFYNXEDB-WDKGQIBQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 580.69, ALogP 4.53, HBA 6, HBD 2, PSA 130.67, QED 0.29
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3)c2n1
InChIKey: SMHBTBYHDWNJEG-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity against Purine nucleoside phosphorylase evaluated by radiochemical assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 241.25, ALogP 1.16, HBA 6, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): Nc1nc(O)c2nc(N)n(Cc3ccco3)c2n1
InChIKey: QKDLJUSXYAHDFI-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity against Purine nucleoside phosphorylase evaluated by radiochemical assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 246.23, ALogP 0.34, HBA 8, HBD 3, PSA 129.01, QED 0.59
Compound (SMILES): Cc1cc2c(cc1/C=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: VQEXOOIXMOCCAE-DHZHZOJOSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation for RAR alpha receptor
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 348.49, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): c1ccc([C@H]2CN3CCCC[C@H]3c3ccccc32)cc1
InChIKey: RDHQAERKGRHFCB-MOPGFXCFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 263.38, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3ccccc3)cc1C(c1ccccc1Cl)=NC2
InChIKey: UNQJUDRRVSTPAF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Compound tested in vitro for Platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 414.92, ALogP 5.04, HBA 5, HBD 0, PSA 43.07, QED 0.41
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)NC2CCC2)c(N)c1=O
InChIKey: RAJYQBFEAGRQII-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 434.52, ALogP 0.17, HBA 8, HBD 4, PSA 162.2, QED 0.48
Compound (SMILES): Cn1nc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1N
InChIKey: JFGTWQYXXFIVLG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 275.27, ALogP -1.06, HBA 8, HBD 2, PSA 116.52, QED 0.59
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)NC2CC2)c(N)c1=O
InChIKey: GXCPGNKYKIIPOI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 420.5, ALogP -0.22, HBA 8, HBD 4, PSA 162.2, QED 0.48
Compound (SMILES): Cc1cccc(Cc2nc(SC3CCCCC3)nc(O)c2C)c1
InChIKey: FAIQNYLRNIRKSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 328.48, ALogP 4.81, HBA 4, HBD 1, PSA 46.01, QED 0.82
Compound (SMILES): Cc1cccc(Cc2nc(SC3CCCC3)nc(O)c2C)c1
InChIKey: MKHFHHLLYNWQHF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 314.45, ALogP 4.42, HBA 4, HBD 1, PSA 46.01, QED 0.85
Compound (SMILES): Oc1cc(Cc2ccc3ccccc3c2)nc(SC2CCCCC2)n1
InChIKey: KTCQDNOOLNVXBA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound concentration required to inhibit the HIV-1 recombinant Reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 350.49, ALogP 5.35, HBA 4, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): N#CN=C1N(Cc2ccc(N)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(N)cc1
InChIKey: VFOUSMYIJZIYBD-FYZVQMPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 560.7, ALogP 3.95, HBA 6, HBD 4, PSA 135.13, QED 0.19
Compound (SMILES): CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-]
InChIKey: ZMMJGEGLRURXTF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.41, ALogP 4.13, HBA 2, HBD 2, PSA 55.92, QED 0.33
Compound (SMILES): Nc1ccc(-c2nc3ccc(F)cc3s2)cc1
InChIKey: FIHRCVGMRDXVHA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]TZDM from amyloid beta (1 to 42) aggregates in Alzheimer's disease-human brain homogenate after 3 hrs by gamma counting
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 244.29, ALogP 3.68, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2cccc(NC(=O)NC(C)C)c2)cc1OC1CCCC1
InChIKey: GYLHEYSMWAOVER-AREMUKBSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 473.62, ALogP 6.32, HBA 4, HBD 2, PSA 72.48, QED 0.38
Compound (SMILES): CCCCNC(=O)Nc1cccc([C@@H](Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)c1
InChIKey: NBPTUHRDMYZGFX-HHHXNRCGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 487.64, ALogP 6.71, HBA 4, HBD 2, PSA 72.48, QED 0.29
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(F)cc4)n(C)n3)[nH]c2n(CC(C)C)c1=O
InChIKey: HJKKLUSNLZNJEQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 511.56, ALogP 2.76, HBA 9, HBD 2, PSA 128.83, QED 0.36
Compound (SMILES): COc1cc(OC)c(CNc2cnc3nc(N)nc(N)c3c2)c(OC)c1
InChIKey: RURZOOLNQASAMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)NCC2CC2)c(N)c1=O
InChIKey: HSCBDDXIIWYLQX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 434.52, ALogP 0.03, HBA 8, HBD 4, PSA 162.2, QED 0.46
Compound (SMILES): Clc1cccc(Cl)c1CO/N=C/c1cc[n+](CCCc2ccccc2)cc1
InChIKey: QLRUDVGUKJOCFW-PCLIKHOPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Reduction of dissociation rate of [3H]N-methylscopolamine ([3H]NMS) from muscarinic acetylcholine receptor M2 of pig heart
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 400.33, ALogP 5.46, HBA 2, HBD 0, PSA 25.47, QED 0.28
Compound (SMILES): CCC(C)Sc1nc(O)c(C)c(Cc2cccc(C)c2)n1
InChIKey: ASYPNARENONIGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 302.44, ALogP 4.28, HBA 4, HBD 1, PSA 46.01, QED 0.66
Compound (SMILES): NCCc1ccccn1
InChIKey: XPQIPUZPSLAZDV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory activity against human Histamine H1 receptor
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 122.17, ALogP 0.58, HBA 2, HBD 1, PSA 38.91, QED 0.62