lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: UREJDUPKGMFJRU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: PDSP Secondary Binding target: SLC6A4 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 208.79 nM (pChEMBL 6.679999828338623)
Descriptors: MW 556.36, ALogP 5.37, HBA 4, HBD 3, PSA 68.87, QED 0.22
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: UREJDUPKGMFJRU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 153.25 nM (pChEMBL 6.820000171661377)
Descriptors: MW 556.36, ALogP 5.37, HBA 4, HBD 3, PSA 68.87, QED 0.22
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: UREJDUPKGMFJRU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRA2A
Measurement: IC50 = 2785.76 nM (pChEMBL 5.550000190734863)
Descriptors: MW 556.36, ALogP 5.37, HBA 4, HBD 3, PSA 68.87, QED 0.22
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: UREJDUPKGMFJRU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: AGTR1
Measurement: IC50 = 4824.87 nM (pChEMBL 5.320000171661377)
Descriptors: MW 556.36, ALogP 5.37, HBA 4, HBD 3, PSA 68.87, QED 0.22
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: UREJDUPKGMFJRU-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR
Measurement: IC50 = 4057.22 nM (pChEMBL 5.389999866485596)
Descriptors: MW 556.36, ALogP 5.37, HBA 4, HBD 3, PSA 68.87, QED 0.22
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: UREJDUPKGMFJRU-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR1
Measurement: IC50 = 3392.28 nM (pChEMBL 5.46999979019165)
Descriptors: MW 556.36, ALogP 5.37, HBA 4, HBD 3, PSA 68.87, QED 0.22
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: UREJDUPKGMFJRU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR119
Measurement: IC50 = 3330.63 nM (pChEMBL 5.480000019073486)
Descriptors: MW 556.36, ALogP 5.37, HBA 4, HBD 3, PSA 68.87, QED 0.22
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: UREJDUPKGMFJRU-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183
Measurement: IC50 = 3344.83 nM (pChEMBL 5.480000019073486)
Descriptors: MW 556.36, ALogP 5.37, HBA 4, HBD 3, PSA 68.87, QED 0.22
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: UREJDUPKGMFJRU-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35
Measurement: IC50 = 6025.61 nM (pChEMBL 5.21999979019165)
Descriptors: MW 556.36, ALogP 5.37, HBA 4, HBD 3, PSA 68.87, QED 0.22
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: UREJDUPKGMFJRU-UHFFFAOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65
Measurement: IC50 = 2628.56 nM (pChEMBL 5.579999923706055)
Descriptors: MW 556.36, ALogP 5.37, HBA 4, HBD 3, PSA 68.87, QED 0.22
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: UREJDUPKGMFJRU-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR1
Measurement: IC50 = 3572.79 nM (pChEMBL 5.449999809265137)
Descriptors: MW 556.36, ALogP 5.37, HBA 4, HBD 3, PSA 68.87, QED 0.22
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: UREJDUPKGMFJRU-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183
Measurement: IC50 = 3303.16 nM (pChEMBL 5.480000019073486)
Descriptors: MW 556.36, ALogP 5.37, HBA 4, HBD 3, PSA 68.87, QED 0.22
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: UREJDUPKGMFJRU-UHFFFAOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65
Measurement: IC50 = 2385.48 nM (pChEMBL 5.619999885559082)
Descriptors: MW 556.36, ALogP 5.37, HBA 4, HBD 3, PSA 68.87, QED 0.22
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 12999.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 in rat cortex homogenates
Measurement: Ki = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H](-)-quinuclidinyl benzilate(QNB) from muscarinic (M2) receptor in rat heart homogenates
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone)
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone)
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: DRUGMATRIX: Histamine H2 radioligand binding (ligand: [125I] Aminopotentidine)
Measurement: IC50 = 1625 nM (pChEMBL 5.789999961853027)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: DRUGMATRIX: Histamine H2 radioligand binding (ligand: [125I] Aminopotentidine)
Measurement: Ki = 1598 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 3.463 nM (pChEMBL 8.460000038146973)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 0.834 nM (pChEMBL 9.079999923706055)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: DRUGMATRIX: Muscarinic M3 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 4.375 nM (pChEMBL 8.359999656677246)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: DRUGMATRIX: Muscarinic M3 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 0.927 nM (pChEMBL 9.029999732971191)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: DRUGMATRIX: Muscarinic M4 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 2.947 nM (pChEMBL 8.529999732971191)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: DRUGMATRIX: Muscarinic M4 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 0.411 nM (pChEMBL 9.390000343322754)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: DRUGMATRIX: Muscarinic M5 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 2.382 nM (pChEMBL 8.619999885559082)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: DRUGMATRIX: Muscarinic M5 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 1.711 nM (pChEMBL 8.770000457763672)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: DRUGMATRIX: Potassium Channel HERG radioligand binding (ligand: [3H] Astemizole)
Measurement: IC50 = 20590.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: DRUGMATRIX: Potassium Channel HERG radioligand binding (ligand: [3H] Astemizole)
Measurement: Ki = 16869.7 nM (pChEMBL 4.769999980926514)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 1301 nM (pChEMBL 5.889999866485596)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine)
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine)
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT6 radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 3065 nM (pChEMBL 5.510000228881836)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT6 radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)
Measurement: IC50 = 4.89 nM (pChEMBL 8.3100004196167)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)
Measurement: Ki = 2.055 nM (pChEMBL 8.6899995803833)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 40040 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: LMBPTRXCFXWLRW-ZYIGOEBISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat brain farnesyltransferase in 50 mM HEPES buffer
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 976.1, ALogP 4.45, HBA 10, HBD 8, PSA 260.75, QED 0.04
Compound (SMILES): Cc1ccc(CC2(O)CCN(CCOc3ccc(O)cc3)CC2)cc1
InChIKey: VKMFDKYCIKEDMR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: In vitro inhibitory concentration against NMDA responses at NR1A/2C receptors expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.45, ALogP 3.15, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: LMBPTRXCFXWLRW-ZYIGOEBISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 976.1, ALogP 4.45, HBA 10, HBD 8, PSA 260.75, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: LMBPTRXCFXWLRW-ZYIGOEBISA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat brain Geranylgeranyl transferase type I
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 976.1, ALogP 4.45, HBA 10, HBD 8, PSA 260.75, QED 0.04
Compound (SMILES): CCCCCCCCCCCCCC/C(C(=O)O)=C(\C)C(=O)O
InChIKey: ULSDRNDLXFVDED-MSUUIHNZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTPase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 326.48, ALogP 5.56, HBA 2, HBD 2, PSA 74.6, QED 0.3
Compound (SMILES): C[N+](C)(C)CCOC(=O)Sc1ccccc1.[Cl-]
InChIKey: IUQWYUVOFCIQRG-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of Acetylcholinesterase activity of calf forebrain
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 240.35, ALogP 2.62, HBA 3, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): CCC(C)(C)SC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: CLYAIFXQXWNSNY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase from human red blood cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 234.38, ALogP 2.75, HBA 3, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIKey: KVCLASFFEYSLKL-DJJJIMSYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Affinity for Zeta-chain (TCR) associated protein kinase 70 kDa (ZAP70)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 556.43, ALogP 3.08, HBA 7, HBD 4, PSA 163.88, QED 0.27
Compound (SMILES): Nc1c2c(nc3ccccc13)CCC(O)C2
InChIKey: PYCYYSWVRAEADT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase in human red blood cell
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 214.27, ALogP 1.67, HBA 3, HBD 2, PSA 59.14, QED 0.7
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1-n1cncn1
InChIKey: FQHCOAQMFOJVFW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 516.9, ALogP 1.63, HBA 9, HBD 2, PSA 133.67, QED 0.25
Compound (SMILES): COc1ccc(CCOC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1OC
InChIKey: CLSJNXXMIVKULC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 528.61, ALogP 5.15, HBA 7, HBD 1, PSA 100, QED 0.27
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-n1cnnn1
InChIKey: QXLCIUFWQIKEDT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 501.89, ALogP 1.79, HBA 10, HBD 2, PSA 132.51, QED 0.35
Compound (SMILES): Nc1c2c(nc3ccccc13)CC(O)CC2
InChIKey: WGAVIJGEWZDOOU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase in human red blood cell
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 214.27, ALogP 1.67, HBA 3, HBD 2, PSA 59.14, QED 0.7
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1-n1cnnn1
InChIKey: UNSWJELYNVXEDB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 502.87, ALogP 1.18, HBA 11, HBD 2, PSA 145.4, QED 0.34
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(C)no2)N3C)cc1
InChIKey: JWOFBAPJYPWTNI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration required to inhibit dopamine transporter DAT was determined by using [3H]WIN-35428 radioligand
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 296.41, ALogP 4.03, HBA 3, HBD 0, PSA 29.27, QED 0.84
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CCC(=O)NC23CC4CC(CC(C4)C2)C3)C1
InChIKey: RJOKVGOOKXNBKF-AWZXEQOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 415.02, ALogP 5.24, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): N[C@H](Cc1c[nH]cn1)C(=O)O
InChIKey: HNDVDQJCIGZPNO-RXMQYKEDSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 155.16, ALogP -0.64, HBA 3, HBD 3, PSA 92, QED 0.54
Compound (SMILES): CCCN(CCc1ccsc1)CCc1ccsc1
InChIKey: KBDGMPYTNATHKA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 expressed in CHO K1 cells was measured by its ability to displace [3H]- N-0437
Measurement: Ki = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 279.47, ALogP 4.31, HBA 3, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCN1CC(c2ccccc2)OC2c3cc(O)ccc3CCC21
InChIKey: IXUNXYUOXOHHSI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 expressed in CHO K1 cells was measured by its ability to displace [3H]- N-0437
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 323.44, ALogP 4.23, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Oc1ccc2c(c1)C1OCCN(CCc3cccs3)C1CC2
InChIKey: XOLIIHROSJWMQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 expressed in CHO K1 cells was measured by its ability to displace [3H]- N-0437
Measurement: Ki = 3676 nM (pChEMBL 5.429999828338623)
Descriptors: MW 315.44, ALogP 3.38, HBA 4, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): O=C1Nc2cc(F)ccc2/C1=C\c1ccc[nH]1
InChIKey: JFVLMRYDPQMRFA-YRNVUSSQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 228.23, ALogP 2.65, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)O
InChIKey: SGIWPAGWLKAFCF-FLKCQLHMSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 558.63, ALogP -1.95, HBA 8, HBD 8, PSA 260.11, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(C)C)C(=O)O
InChIKey: NCQHKVZIYZMHRJ-KZVLABISSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 629.71, ALogP -2.45, HBA 9, HBD 9, PSA 289.21, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CN)C(C)C)C(C)C)C(=O)O
InChIKey: OVQQULKVXPQEHN-MPQCOTKXSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 686.76, ALogP -3.33, HBA 10, HBD 10, PSA 318.31, QED 0.06
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC(C)(C)C)C1
InChIKey: WGLKFRLEPOJYBS-CABCVRRESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 309.84, ALogP 3.72, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(C3C(c4ccc(C)cc4)CC4CCC3N4C)on2)cc1
InChIKey: WDCUMSARTHPFTE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration required to inhibit dopamine transporter DAT was determined by using [3H]WIN-35428 radioligand
Measurement: IC50 = 3.93 nM (pChEMBL 8.40999984741211)
Descriptors: MW 388.51, ALogP 5.39, HBA 4, HBD 0, PSA 38.5, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(C3C(c4ccc(Cl)cc4)CC4CCC3N4C)on2)cc1
InChIKey: MZBDCJWEXVZTQQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration required to inhibit dopamine transporter DAT was determined by using [3H]WIN-35428 radioligand
Measurement: IC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 408.93, ALogP 5.74, HBA 4, HBD 0, PSA 38.5, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(C)C
InChIKey: ASOLTJBHCDOMLU-KQVBMZTOSA-N
Target: High affinity immunoglobulin epsilon receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P12319
Assay: Binding affinity towards Fc-epsilon RI-alpha human mast cell receptor was determined
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 2534.21
Compound (SMILES): O=C(Cn1ccnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIKey: MQPQHCSONVFZIT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 517.88, ALogP 1.03, HBA 10, HBD 2, PSA 146.56, QED 0.25
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2cc(Cl)ccc21
InChIKey: XKELKYMEIKXKDI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity was measured by its ability to displace [3H]CCK-8S from CCK-B receptor in guinea pig brain
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 490.99, ALogP 5.59, HBA 3, HBD 2, PSA 81.75, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)N)C(C)C)C(C)C)C(=O)O
InChIKey: ZJQRJZWUDPNVES-JBOWYNOGSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 757.84, ALogP -3.83, HBA 11, HBD 11, PSA 347.41, QED 0.05
Compound (SMILES): COc1cc(CCOC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc(OC)c1OC
InChIKey: WZCUCQGZYXGPHF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 558.63, ALogP 5.15, HBA 8, HBD 1, PSA 109.23, QED 0.24
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1-n1cncn1
InChIKey: QTYJLSSXENXPIA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 501.89, ALogP 1.79, HBA 10, HBD 2, PSA 132.51, QED 0.35
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-c1nn[nH]n1
InChIKey: HVWKPDRACAPPCI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 501.89, ALogP 1.99, HBA 9, HBD 3, PSA 143.37, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc(C3C(c4ccc(C)cc4)CC4CCC3N4C)on2)cc1
InChIKey: IQNHMRJZPKQKFD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration required to inhibit dopamine transporter DAT was determined by using [3H]WIN-35428 radioligand
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 372.51, ALogP 5.69, HBA 3, HBD 0, PSA 29.27, QED 0.59