lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human unedited 5HT2C receptor isoform INI expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(F)cc3)ccc2o1
InChIKey: VGSYEFOBFMUWGO-OAHLLOKOSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human recombinant Dopamine D5 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.42, ALogP 4.83, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(F)cc3)ccc2o1
InChIKey: VGSYEFOBFMUWGO-OAHLLOKOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to human recombinant sigma1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.42, ALogP 4.83, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 5300.1 nM (pChEMBL 5.28000020980835)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(F)cc3)ccc2o1
InChIKey: VGSYEFOBFMUWGO-OAHLLOKOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human recombinant SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.42, ALogP 4.83, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human unedited 5HT2C receptor isoform INI expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(F)cc3)ccc2o1
InChIKey: VGSYEFOBFMUWGO-OAHLLOKOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human recombinant NET
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.42, ALogP 4.83, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-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 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(F)cc3)ccc2o1
InChIKey: VGSYEFOBFMUWGO-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 351.42, ALogP 4.83, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(F)cc3)ccc2o1
InChIKey: VGSYEFOBFMUWGO-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.2692 nM (pChEMBL 9.569999694824219)
Descriptors: MW 351.42, ALogP 4.83, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-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 = 9299.9 nM (pChEMBL 5.03000020980835)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(F)cc3)ccc2o1
InChIKey: VGSYEFOBFMUWGO-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 351.42, ALogP 4.83, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C INI receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 17999.9 nM (pChEMBL 4.75)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C INI receptor expressed in human HEK293 cells assessed as induction of beta-arrestin-2 recruitment incubated for 20 hrs by Tango assay
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C INI receptor expressed in human HEK293 cells assessed as induction of beta-arrestin-2 recruitment incubated for 20 hrs by Tango assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 9800.1 nM (pChEMBL 5.010000228881836)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MINK
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1A1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K2
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 = 28000.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: INSR
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EPHA2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51957
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK4
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCN
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK4
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PKN2
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCG
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13554
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2B
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-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 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-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 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCI
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43