lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: OUJZYQBEFNDJQN-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PF2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK22B
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.82, ALogP 3.39, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WYBGYJNIKOAPQI-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK2
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 424.46, ALogP 3.87, HBA 7, HBD 2, PSA 88.23, QED 0.49
Compound (SMILES): Cc1ccc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)nc1
InChIKey: SYLTYCLPHHSEIJ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.26, ALogP 2.92, HBA 5, HBD 2, PSA 96.74, QED 0.56
Compound (SMILES): OC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: OUJZYQBEFNDJQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BTK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.82, ALogP 3.39, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WYBGYJNIKOAPQI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IGF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.46, ALogP 3.87, HBA 7, HBD 2, PSA 88.23, QED 0.49
Compound (SMILES): Cc1ccc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)nc1
InChIKey: SYLTYCLPHHSEIJ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 269.26, ALogP 2.92, HBA 5, HBD 2, PSA 96.74, QED 0.56
Compound (SMILES): OC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: OUJZYQBEFNDJQN-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2D
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.82, ALogP 3.39, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WYBGYJNIKOAPQI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDGFRA
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.46, ALogP 3.87, HBA 7, HBD 2, PSA 88.23, QED 0.49
Compound (SMILES): Cc1ccc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)nc1
InChIKey: SYLTYCLPHHSEIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 269.26, ALogP 2.92, HBA 5, HBD 2, PSA 96.74, QED 0.56
Compound (SMILES): OC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: OUJZYQBEFNDJQN-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK2
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 343.82, ALogP 3.39, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WYBGYJNIKOAPQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.46, ALogP 3.87, HBA 7, HBD 2, PSA 88.23, QED 0.49
Compound (SMILES): Cc1ccc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)nc1
InChIKey: SYLTYCLPHHSEIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DCAMKL1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 269.26, ALogP 2.92, HBA 5, HBD 2, PSA 96.74, QED 0.56
Compound (SMILES): OC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: OUJZYQBEFNDJQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 343.82, ALogP 3.39, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WYBGYJNIKOAPQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BTK
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.46, ALogP 3.87, HBA 7, HBD 2, PSA 88.23, QED 0.49
Compound (SMILES): Cc1ccc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)nc1
InChIKey: SYLTYCLPHHSEIJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 269.26, ALogP 2.92, HBA 5, HBD 2, PSA 96.74, QED 0.56
Compound (SMILES): OC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: OUJZYQBEFNDJQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK2
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.82, ALogP 3.39, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WYBGYJNIKOAPQI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2D
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.46, ALogP 3.87, HBA 7, HBD 2, PSA 88.23, QED 0.49
Compound (SMILES): Cc1ccc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)nc1
InChIKey: SYLTYCLPHHSEIJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.26, ALogP 2.92, HBA 5, HBD 2, PSA 96.74, QED 0.56
Compound (SMILES): OC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: OUJZYQBEFNDJQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK1
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.82, ALogP 3.39, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WYBGYJNIKOAPQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.46, ALogP 3.87, HBA 7, HBD 2, PSA 88.23, QED 0.49
Compound (SMILES): Cc1ccc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)nc1
InChIKey: SYLTYCLPHHSEIJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 269.26, ALogP 2.92, HBA 5, HBD 2, PSA 96.74, QED 0.56
Compound (SMILES): OC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: OUJZYQBEFNDJQN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 343.82, ALogP 3.39, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WYBGYJNIKOAPQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.46, ALogP 3.87, HBA 7, HBD 2, PSA 88.23, QED 0.49
Compound (SMILES): Cc1ccc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)nc1
InChIKey: SYLTYCLPHHSEIJ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1D
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.26, ALogP 2.92, HBA 5, HBD 2, PSA 96.74, QED 0.56
Compound (SMILES): OC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: OUJZYQBEFNDJQN-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK4
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 343.82, ALogP 3.39, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WYBGYJNIKOAPQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.46, ALogP 3.87, HBA 7, HBD 2, PSA 88.23, QED 0.49
Compound (SMILES): OC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: OUJZYQBEFNDJQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK8
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.82, ALogP 3.39, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WYBGYJNIKOAPQI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.46, ALogP 3.87, HBA 7, HBD 2, PSA 88.23, QED 0.49
Compound (SMILES): OC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: OUJZYQBEFNDJQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK7
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.82, ALogP 3.39, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WYBGYJNIKOAPQI-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK4
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.46, ALogP 3.87, HBA 7, HBD 2, PSA 88.23, QED 0.49
Compound (SMILES): OC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: OUJZYQBEFNDJQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 343.82, ALogP 3.39, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WYBGYJNIKOAPQI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK8
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.46, ALogP 3.87, HBA 7, HBD 2, PSA 88.23, QED 0.49
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WYBGYJNIKOAPQI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.46, ALogP 3.87, HBA 7, HBD 2, PSA 88.23, QED 0.49
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WYBGYJNIKOAPQI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK7
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.46, ALogP 3.87, HBA 7, HBD 2, PSA 88.23, QED 0.49
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2cn1
InChIKey: HTBCXNBZJPZOBH-FCHUYYIVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.47, ALogP 3.07, HBA 4, HBD 1, PSA 58.12, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)o1
InChIKey: DXMALUSHFXOICC-FUHWJXTLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 325.41, ALogP 2.42, HBA 4, HBD 1, PSA 58.37, QED 0.94
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc(Cl)co1
InChIKey: KMFOMXCMGNYUSU-DOTOQJQBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 345.83, ALogP 2.76, HBA 4, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1occc1Br
InChIKey: OMWGGOLZZXEWQY-JKSUJKDBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 390.28, ALogP 2.87, HBA 4, HBD 1, PSA 58.37, QED 0.87
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(Br)o1
InChIKey: FONCJXWMQYTPRQ-WMLDXEAASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 390.28, ALogP 2.87, HBA 4, HBD 1, PSA 58.37, QED 0.87
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(-c2ccccn2)o1
InChIKey: IFHQXXAUPGPWFU-SIKLNZKXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 388.47, ALogP 3.17, HBA 5, HBD 1, PSA 71.26, QED 0.73
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(-c2ccccc2)o1
InChIKey: VRIUSFWMULLAHX-NZQKXSOJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 387.48, ALogP 3.78, HBA 4, HBD 1, PSA 58.37, QED 0.72
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccon1
InChIKey: UKKSFWJVMANCNS-JKSUJKDBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 1097 nM (pChEMBL 5.960000038146973)
Descriptors: MW 312.37, ALogP 1.5, HBA 5, HBD 1, PSA 71.26, QED 0.93
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc(-c2ccccc2)on1
InChIKey: JKLCGNDKCNBNMT-RBBKRZOGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 87.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 388.47, ALogP 3.17, HBA 5, HBD 1, PSA 71.26, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIKey: CVJIJXSIQBMJHS-ITGJNFKXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 347.46, ALogP 2.92, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): Cc1ccsc1/C=C/C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIKey: DIPCYWZEQFODFH-BLCVROGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 367.52, ALogP 3.29, HBA 4, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(Br)s1
InChIKey: DBHHVOXBHXZBFC-WMLDXEAASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 406.35, ALogP 3.34, HBA 4, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(I)s1
InChIKey: DMBSWJMVDSGAIT-WMLDXEAASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 453.35, ALogP 3.18, HBA 4, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(-c2ccccc2)s1
InChIKey: KFVYJNNGAANKPZ-NZQKXSOJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 403.55, ALogP 4.25, HBA 4, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc(-c2ccccc2)cs1
InChIKey: SEEDHMYNYINGPE-JTHBVZDNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 403.55, ALogP 4.25, HBA 4, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(-c2ccccn2)s1
InChIKey: HMBGJHCWZLRYIN-SIKLNZKXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 404.54, ALogP 3.64, HBA 5, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(-c2cccs2)s1
InChIKey: UAVBXTCRHQYQIA-LAUBAEHRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 409.58, ALogP 4.31, HBA 5, HBD 1, PSA 45.23, QED 0.68
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cc(Cl)ccc2o1
InChIKey: YQRNOVVTYJEJEA-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 395.89, ALogP 3.92, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cc(Br)ccc2o1
InChIKey: UBNFSKFPIRIYRH-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 440.34, ALogP 4.03, HBA 4, HBD 1, PSA 58.37, QED 0.67
Compound (SMILES): COc1ccc2oc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)cc2c1
InChIKey: BYPKCJYWMOWYEI-SIKLNZKXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 391.47, ALogP 3.27, HBA 5, HBD 1, PSA 67.6, QED 0.72
Compound (SMILES): COc1cccc2cc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)oc12
InChIKey: SLALSTOEQACNCW-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 391.47, ALogP 3.27, HBA 5, HBD 1, PSA 67.6, QED 0.72
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C#N)nc1N2
InChIKey: UAVBKLSQGLKZKO-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 446.58, ALogP 5.32, HBA 5, HBD 1, PSA 86.09, QED 0.58
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(Cl)nc1N2
InChIKey: HQVUXPDOETZBLX-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 456.01, ALogP 6.1, HBA 4, HBD 1, PSA 62.3, QED 0.47
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1cc(Cl)cnc1N2
InChIKey: IWDMCOMDIOYVIR-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 456.01, ALogP 6.1, HBA 4, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1cc(F)c(Cl)nc1N2
InChIKey: ZKROOAYEQKFVCJ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 474, ALogP 6.24, HBA 4, HBD 1, PSA 62.3, QED 0.45
Compound (SMILES): Cc1cccc2c1N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: QAMJARGHRSHGEQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 475.54, ALogP 6.16, HBA 4, HBD 1, PSA 62.3, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(Cl)c32)cc1
InChIKey: CBQIYLKRMLUSFL-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 495.95, ALogP 6.5, HBA 4, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: WXHRBPPOAKQEDU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 475.54, ALogP 6.16, HBA 4, HBD 1, PSA 62.3, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3ccccc32)cc1
InChIKey: PDFNEHIIEMPNSC-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 461.51, ALogP 5.85, HBA 4, HBD 1, PSA 62.3, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3ccc(C(C)(C)O)c(F)c32)cc1
InChIKey: KPKMIOYZORPDNH-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 537.58, ALogP 6.22, HBA 5, HBD 2, PSA 82.53, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(O)c32)cc1
InChIKey: NIVRBNQIAVPWKX-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 477.51, ALogP 5.56, HBA 5, HBD 2, PSA 82.53, QED 0.51
Compound (SMILES): Cc1ccc2c(n1)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: YBWCQZMBZFDPJG-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 476.52, ALogP 5.55, HBA 5, HBD 1, PSA 75.19, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3ccc4ncccc4c32)cc1
InChIKey: SMQOEXFVZFKSHV-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 512.56, ALogP 6.4, HBA 5, HBD 1, PSA 75.19, QED 0.34
Compound (SMILES): O=C(c1ccno1)N1CC2CNCC2C1
InChIKey: DFVICVZMQQSUPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): O=C(c1cnco1)N1CC2CNCC2C1
InChIKey: CRHHYTWGPWXCHF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1cccnc1
InChIKey: WQVOCWHVRYZKFN-MDWZMJQESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium influx by calcium-4 based FLIPR analysis
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 200.28, ALogP 2.19, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): O=C(C1CC1)N1CC2CNCC2C1
InChIKey: OEWOQZPDLZUIGU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 180.25, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C(C1CC1)N1CC2CNCC(C2)C1
InChIKey: SKFPODQWUBSOEM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 194.28, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1)N1CC2CNC(C2)C1
InChIKey: HFALPZZGNQXIMP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: HFALPZZGNQXIMP-APPZFPTMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: HFALPZZGNQXIMP-IONNQARKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(c1ccco1)N1CC2CNCC2C1
InChIKey: UXOBDWKUWQKDRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 206.25, ALogP 0.57, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): O=C(c1ccco1)N1CC2CNCC(C2)C1
InChIKey: PSXPQUNJMZAIKK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 220.27, ALogP 0.96, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(c1ccco1)N1CC2CNC(C2)C1
InChIKey: JYUTVPNZUICOSN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: JYUTVPNZUICOSN-BDAKNGLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: JYUTVPNZUICOSN-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccncc1)N1CC2CNCC2C1
InChIKey: HZQBHNQELXWIPY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 217.27, ALogP 0.37, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2[C@@H](Cc2ccccc2)C1=O
InChIKey: RRXFQOUHQNJQEP-PPPUBMIESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Competitive inhibition of pig APN using L-leucine-p-nitroanilide as substrate by Dixon-plot analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 265.36, ALogP 2.86, HBA 2, HBD 1, PSA 43.09, QED 0.85
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2[C@@H](CCCc2ccccc2)C1=O
InChIKey: DMNLFRCMZMUIPA-VOMIJIAVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Competitive inhibition of pig APN using L-leucine-p-nitroanilide as substrate by Dixon-plot analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 293.41, ALogP 3.64, HBA 2, HBD 1, PSA 43.09, QED 0.87
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2[C@H](SCc2ccccc2)C1=O
InChIKey: DGGMLBMTMITBEG-AKXYIILFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Competitive inhibition of pig APN using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 297.42, ALogP 3.5, HBA 3, HBD 1, PSA 43.09, QED 0.88
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2[C@H](Sc2ccccc2)C1=O
InChIKey: BRHNLLAQHHAIOC-NBLXOJGSSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Competitive inhibition of pig APN using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 283.4, ALogP 3.36, HBA 3, HBD 1, PSA 43.09, QED 0.86
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2[C@@H](Sc2ccccc2)C1=O
InChIKey: BRHNLLAQHHAIOC-KPVRICSOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Competitive inhibition of pig APN using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 283.4, ALogP 3.36, HBA 3, HBD 1, PSA 43.09, QED 0.86
Compound (SMILES): Cl.N[C@H]1CCc2ccccc2[C@@H](CCc2ccccc2)C1=O
InChIKey: RGGSCSHXHABPHO-URBRKQAFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Competitive inhibition of pig APN using L-leucine-p-nitroanilide as substrate by Dixon-plot analysis
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 279.38, ALogP 3.25, HBA 2, HBD 1, PSA 43.09, QED 0.88
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C/C(=O)O)c1
InChIKey: GNFSYBNDPOBXLJ-SNAWJCMRSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD10 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 234.21, ALogP 0.36, HBA 3, HBD 3, PSA 109.49, QED 0.65
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)O)c1
InChIKey: GNFSYBNDPOBXLJ-PLNGDYQASA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD10 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 234.21, ALogP 0.36, HBA 3, HBD 3, PSA 109.49, QED 0.65
Compound (SMILES): CC#Cc1cncc(-c2cc(C3(C4CC4)N=C(C)C(N)=N3)ccc2O)c1
InChIKey: AHRMUGFBTQOUNO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 344.42, ALogP 3.22, HBA 5, HBD 2, PSA 83.86, QED 0.84
Compound (SMILES): CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
InChIKey: ZDXVBHMGBXHWOR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.39, ALogP 3.39, HBA 4, HBD 1, PSA 63.63, QED 0.94
Compound (SMILES): COc1cccc(-c2cccc(C3(C)N=C(C)C(N)=N3)c2)c1
InChIKey: BEYGOLPVUQKUTI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 293.37, ALogP 3.37, HBA 4, HBD 1, PSA 59.97, QED 0.94
Compound (SMILES): CC1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
InChIKey: GGFQOAKBKNUHNP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 264.33, ALogP 2.75, HBA 4, HBD 1, PSA 63.63, QED 0.91
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)C(C(C)C)=N2)cc1
InChIKey: SFBOKXSMKXLXQE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 385.47, ALogP 3.82, HBA 6, HBD 1, PSA 85.75, QED 0.72
Compound (SMILES): CC1=NC(c2ccc(F)cc2)(c2cccc(-c3cccnc3)c2)N=C1N
InChIKey: PXUUVOWXCHBBOB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 344.39, ALogP 3.92, HBA 4, HBD 1, PSA 63.63, QED 0.78
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1
InChIKey: UMLMJLPXSRDUHS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 357.42, ALogP 3.19, HBA 6, HBD 1, PSA 85.75, QED 0.78
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(C)C(N)=N2)cc1
InChIKey: PHOHQSLNKFJNQU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 356.43, ALogP 3.79, HBA 5, HBD 1, PSA 72.86, QED 0.77
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C
InChIKey: GWWAWENWSRQRAM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 371.44, ALogP 3.49, HBA 6, HBD 1, PSA 85.75, QED 0.76
Compound (SMILES): COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C
InChIKey: PZSMDBYYYKPYFV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 385.47, ALogP 3.8, HBA 6, HBD 1, PSA 85.75, QED 0.74
Compound (SMILES): COc1c(C)cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C
InChIKey: PZSMDBYYYKPYFV-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 385.47, ALogP 3.8, HBA 6, HBD 1, PSA 85.75, QED 0.74
Compound (SMILES): COc1c(C)cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C
InChIKey: PZSMDBYYYKPYFV-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 385.47, ALogP 3.8, HBA 6, HBD 1, PSA 85.75, QED 0.74
Compound (SMILES): CC#Cc1cncc(-c2cccc(C3(c4cc(C)c(OC)c(C)c4)N=C(C)C(N)=N3)c2)c1
InChIKey: KQOKXSWNRISXBF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 422.53, ALogP 4.78, HBA 5, HBD 1, PSA 72.86, QED 0.62
Compound (SMILES): CC1=N[C@@](Cc2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N
InChIKey: JZSBGJKGAXFRFW-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 341.42, ALogP 3.37, HBA 5, HBD 1, PSA 76.52, QED 0.79
Compound (SMILES): CC1=NC(c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)N=C1N
InChIKey: BASHYZBACCLMHK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 324.82, ALogP 3.8, HBA 4, HBD 1, PSA 63.63, QED 0.93
Compound (SMILES): CC1=NC(c2cccc(-c3cccnc3)c2)(C2CCCCC2)N=C1N
InChIKey: LQZWYEXWILDROH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 332.45, ALogP 4.31, HBA 4, HBD 1, PSA 63.63, QED 0.91
Compound (SMILES): COc1cccc(-c2cccc(C3(C4CCOCC4)N=C(C)C(N)=N3)c2)c1
InChIKey: INFFTYDAVRHZHS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 363.46, ALogP 3.77, HBA 5, HBD 1, PSA 69.2, QED 0.9
Compound (SMILES): COc1cccc(-c2cccc(C3(C4CCN(C(C)=O)CC4)N=C(C)C(N)=N3)c2)c1
InChIKey: YPIBLSYFISDICP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.51, ALogP 3.61, HBA 5, HBD 1, PSA 80.28, QED 0.85
Compound (SMILES): CC#Cc1cncc(-c2cccc(C3(C4CC4)N=C(C)C(N)=N3)c2)c1
InChIKey: TWHSRVVFCICXII-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 328.42, ALogP 3.51, HBA 4, HBD 1, PSA 63.63, QED 0.88
Compound (SMILES): CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ncccn2)C1
InChIKey: IJNPZLODDCNVFR-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9 expressed in insect Sf9 cells using [3H]-cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 397.44, ALogP 1.09, HBA 9, HBD 1, PSA 111.05, QED 0.68
Compound (SMILES): C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ncccn2)C1
InChIKey: IJNPZLODDCNVFR-GFCCVEGCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.44, ALogP 1.09, HBA 9, HBD 1, PSA 111.05, QED 0.68
Compound (SMILES): C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(c2ncccn2)C1
InChIKey: HJXAXXUTIBEZHT-GFCCVEGCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 365.44, ALogP 2.19, HBA 7, HBD 1, PSA 92.59, QED 0.76