lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-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 159.23, ALogP 1.08, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-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 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-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 159.23, ALogP 1.08, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-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 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-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 159.23, ALogP 1.08, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-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 159.23, ALogP 1.08, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-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 159.23, ALogP 1.08, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-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 = 28000.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 159.23, ALogP 1.08, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-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 159.23, ALogP 1.08, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-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 159.23, ALogP 1.08, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-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 159.23, ALogP 1.08, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist 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 159.23, ALogP 1.08, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-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 159.23, ALogP 1.08, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AXL
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 159.23, ALogP 1.08, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EEF2K
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PASK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-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 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FER
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SLK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-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 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-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 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-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 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1
InChIKey: VLEUZFDZJKSGMX-ONEGZZNKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 256.3, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.85
Compound (SMILES): COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1
InChIKey: VLEUZFDZJKSGMX-ONEGZZNKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 256.3, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.85
Compound (SMILES): NC(=O)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)c1
InChIKey: OWHSAASMRWOHHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibitory concentration against c-Jun N-terminal kinase 3
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 362.82, ALogP 4.73, HBA 3, HBD 3, PSA 83.8, QED 0.49
Compound (SMILES): C[C@@H]1CN(c2cccc3cc(F)ccc23)CCN1CCC1OCCc2c1sc(C(N)=O)c2Cl
InChIKey: CAALEIZWPZRHJM-RBFZIWAESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibition constant against 5-hydroxytryptamine 1D receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 488.03, ALogP 5.01, HBA 5, HBD 1, PSA 58.8, QED 0.55
Compound (SMILES): N#Cc1ccc(Cl)c(-n2nnc(-c3ccccn3)n2)c1
InChIKey: UNVDCCGNUIIMJT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro functional activity measured by changes in cytosolic [Ca2+] concentrations against rat metabotropic glutamate receptor 5
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 282.69, ALogP 2.25, HBA 6, HBD 0, PSA 80.28, QED 0.72
Compound (SMILES): N#Cc1cc(Cl)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: PJDJJAMBEARGDF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro functional activity measured by changes in cytosolic [Ca2+] concentrations against rat metabotropic glutamate receptor 5
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 282.69, ALogP 2.25, HBA 6, HBD 0, PSA 80.28, QED 0.72
Compound (SMILES): N#Cc1cc(-n2nnc(-c3ccccn3)n2)ccc1Cl
InChIKey: CUEZFVQYPPPDML-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro functional activity measured by changes in cytosolic [Ca2+] concentrations against rat metabotropic glutamate receptor 5
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 282.69, ALogP 2.25, HBA 6, HBD 0, PSA 80.28, QED 0.72
Compound (SMILES): O=C(O)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)c1
InChIKey: LGTYWJCIEQTIIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibitory concentration against c-Jun N-terminal kinase 3
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 363.8, ALogP 5.33, HBA 3, HBD 3, PSA 78.01, QED 0.46
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)c1
InChIKey: WMTFXHFSJAESMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibitory concentration against c-Jun N-terminal kinase 3
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 490.01, ALogP 5.08, HBA 5, HBD 3, PSA 82.28, QED 0.3
Compound (SMILES): CC(C)S(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: JKJRNMWCKRTZJU-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against purified human renin
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 675.89, ALogP 3.6, HBA 8, HBD 5, PSA 179.58, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: IIKLKWBSZXNMHK-DOCZMJICSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 741.74, ALogP -2.17, HBA 10, HBD 9, PSA 309.88, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: VRWGJYWTUFHEQV-CMOCDZPBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 640.63, ALogP -1.04, HBA 8, HBD 7, PSA 260.55, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: VWOVZHWVHNEVEF-VVPQYXBXSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 803.81, ALogP -0.88, HBA 10, HBD 9, PSA 309.88, QED 0.07
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: HRUKXKBTCNTFGW-YRKIIKSISA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 755.76, ALogP -1.78, HBA 10, HBD 9, PSA 309.88, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: FAJWFKWBHUJFGG-YIWHDNQYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 833.83, ALogP -0.38, HBA 11, HBD 9, PSA 319.11, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: OTFYTTXOONHBQZ-ZJWIYONQSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 831.86, ALogP -0.56, HBA 10, HBD 9, PSA 309.88, QED 0.07
Compound (SMILES): CN1C(=O)NC(Cc2c[nH]c3c(F)cccc23)C1=O
InChIKey: CLKODKITOFTOSQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant RIPK1 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 261.26, ALogP 1.4, HBA 2, HBD 2, PSA 65.2, QED 0.8
Compound (SMILES): Clc1cccc(-n2nnc(-c3ccccn3)n2)c1Cl
InChIKey: LISWCCWVQRMQRS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro functional activity measured by changes in cytosolic [Ca2+] concentrations against rat metabotropic glutamate receptor 5
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 292.13, ALogP 3.03, HBA 5, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): N#Cc1cc(C#N)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: CMJKPYFVGQXQCW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro functional activity measured by changes in cytosolic [Ca2+] concentrations against rat metabotropic glutamate receptor 5
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 273.26, ALogP 1.47, HBA 7, HBD 0, PSA 104.07, QED 0.7
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)c1
InChIKey: SCDOWHQVNDXVPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibitory concentration against c-Jun N-terminal kinase 3
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 433.94, ALogP 4.92, HBA 4, HBD 3, PSA 73.05, QED 0.39
Compound (SMILES): O=C(NC1CCNCC1)c1cccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1
InChIKey: VKTAENBLRPMXKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibitory concentration against c-Jun N-terminal kinase 3
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 445.95, ALogP 5.11, HBA 4, HBD 4, PSA 81.84, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C
InChIKey: TWVSZGSRYOCSRK-ZMWNMHNYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 727.71, ALogP -2.56, HBA 10, HBD 9, PSA 309.88, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: UZKXNTCWJPUOGC-KZEFWJKESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 741.74, ALogP -2.17, HBA 10, HBD 9, PSA 309.88, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: TVCSWCFGHIPCDW-ZQAYLKFXSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 775.75, ALogP -1.97, HBA 10, HBD 9, PSA 309.88, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: LRYCRMKCXZOBJG-ZQAYLKFXSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 781.8, ALogP -1.25, HBA 10, HBD 9, PSA 309.88, QED 0.07
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: RZLVVTNCSDTZIY-DOCZMJICSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 741.74, ALogP -2.03, HBA 10, HBD 9, PSA 309.88, QED 0.07
Compound (SMILES): CS(=O)(=O)N1CCCc2cccc(N3CCN(C(=O)C(Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c21
InChIKey: PMAVVCOIMSCEPP-FICMROCWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 636.22, ALogP 3.14, HBA 6, HBD 2, PSA 102.06, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCc2cccc(N3CCN(C(=O)C(Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c21
InChIKey: CSKOPNGIGVGOQH-QXPUDEPPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 622.19, ALogP 2.75, HBA 6, HBD 2, PSA 102.06, QED 0.42
Compound (SMILES): CN1C(=O)NC(Cc2c[nH]c3c(Cl)cccc23)C1=O
InChIKey: WIKGAEMMNQTUGL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AurKA after 4 hrs by ADP-Glo assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 277.71, ALogP 1.91, HBA 2, HBD 2, PSA 65.2, QED 0.82
Compound (SMILES): CN1C(=O)N[C@@H](Cc2c[nH]c3c(Cl)cccc23)C1=O
InChIKey: WIKGAEMMNQTUGL-JTQLQIEISA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 277.71, ALogP 1.91, HBA 2, HBD 2, PSA 65.2, QED 0.82
Compound (SMILES): N#Cc1cc(-n2nnc(-c3ccccn3)n2)cc([N+](=O)[O-])c1
InChIKey: JYTNLQWXYHIBFN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro functional activity measured by changes in cytosolic [Ca2+] concentrations against rat metabotropic glutamate receptor 5
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 293.25, ALogP 1.5, HBA 8, HBD 0, PSA 123.42, QED 0.53
Compound (SMILES): Cc1cc(C#N)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: ZPBJNAPSMJDBKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro functional activity measured by changes in cytosolic [Ca2+] concentrations against rat metabotropic glutamate receptor 5
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 262.28, ALogP 1.9, HBA 6, HBD 0, PSA 80.28, QED 0.7
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N[C@@H](Cc1cccc(Br)c1)[C@H](O)C[C@H](CCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(F)cc1
InChIKey: OFJXLSRGQHBJLB-FKCXQASGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease expressed in Escherichia coli upon incubation in pH 5.5 buffer containing Abz-Thr-Ile-p-nitrophenylalanine-Phe-Gln-Arg-NH2
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 792.38, ALogP 8.53, HBA 5, HBD 2, PSA 92.7, QED 0.13
Compound (SMILES): COc1cc(C#N)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: FEHFLXGOJCXYQX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro functional activity measured by changes in cytosolic [Ca2+] concentrations against rat metabotropic glutamate receptor 5
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 278.27, ALogP 1.6, HBA 7, HBD 0, PSA 89.51, QED 0.72
Compound (SMILES): CN1C(=O)N[C@H](Cc2c[nH]c3c(Cl)cccc23)C1=O
InChIKey: WIKGAEMMNQTUGL-SNVBAGLBSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of endogenous RIP1 autophosphorylation in human Jurkat cells
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 277.71, ALogP 1.91, HBA 2, HBD 2, PSA 65.2, QED 0.82
Compound (SMILES): N#Cc1cc(N)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: AWXVABIRNCPSRZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro functional activity measured by changes in cytosolic [Ca2+] concentrations against rat metabotropic glutamate receptor 5
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 263.26, ALogP 1.18, HBA 7, HBD 1, PSA 106.3, QED 0.7
Compound (SMILES): N#Cc1cc(O)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: DSZRQMSNAGUUDN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro functional activity measured by changes in cytosolic [Ca2+] concentrations against rat metabotropic glutamate receptor 5
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 264.25, ALogP 1.3, HBA 7, HBD 1, PSA 100.51, QED 0.75
Compound (SMILES): N#Cc1cc(OCC2CC2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: XYEMKDFMIAIYDL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro functional activity measured by changes in cytosolic [Ca2+] concentrations against rat metabotropic glutamate receptor 5
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 318.34, ALogP 2.38, HBA 7, HBD 0, PSA 89.51, QED 0.72
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1cccc(Br)c1)[C@H](O)C[C@H](CC(C)C)S(=O)(=O)c1ccc(N(C)C)cc1
InChIKey: CKOGZEIBYRMITE-RWSKJCERSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease expressed in Escherichia coli upon incubation in pH 5.5 buffer containing Abz-Thr-Ile-p-nitrophenylalanine-Phe-Gln-Arg-NH2
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 659.69, ALogP 5.88, HBA 6, HBD 2, PSA 95.94, QED 0.22
Compound (SMILES): COc1cccc2c1CCCC2CN(C)CCc1cccc(F)c1
InChIKey: KXIJTDNPSISYKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition constant against 5-hydroxytryptamine 1A receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 327.44, ALogP 4.43, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): N#Cc1cc(OCc2ccccc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: RAZRAFJUUZXUHH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro functional activity measured by changes in cytosolic [Ca2+] concentrations against rat metabotropic glutamate receptor 5
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.37, ALogP 3.17, HBA 7, HBD 0, PSA 89.51, QED 0.55
Compound (SMILES): N#Cc1cc(Oc2cccnc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: LIYSEBDENLEDFV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro functional activity measured by changes in cytosolic [Ca2+] concentrations against rat metabotropic glutamate receptor 5
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 341.33, ALogP 2.78, HBA 8, HBD 0, PSA 102.4, QED 0.56
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CC)CC2)cc1
InChIKey: URNZIKDWYXXADG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.47, ALogP 1.22, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(Cc2ccc(C(F)(F)F)cc2S(=O)(=O)c2c(F)cccc2F)cc1
InChIKey: WJEZTWFNTWJTMP-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 533.54, ALogP 5.02, HBA 4, HBD 1, PSA 80.31, QED 0.43
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2C(=O)c2ccc(Cl)cc2)cc1
InChIKey: LWAUFCBIFPRDEW-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 512.44, ALogP 4.67, HBA 5, HBD 1, PSA 97.38, QED 0.46
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2C(C)(O)c2ccccc2F)cc1
InChIKey: ZUZLNRLXLHHDME-NGMICRHFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 512.02, ALogP 4.18, HBA 5, HBD 2, PSA 100.54, QED 0.5
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CCc3nc4cc(-c5cccc(Cl)c5)nc-4c(O)n32)C(O)O1
InChIKey: KIYMQDSXVHJBPI-JWDIZXQDSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity towards CASP1 using fluorogenic substrates following an incubation for over 30 min at 37 degree C
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 428.83, ALogP 1.65, HBA 8, HBD 3, PSA 126.57, QED 0.54
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CCc3nc4cc(-c5ccc(Cl)cc5)nc-4c(O)n32)C(O)O1
InChIKey: UNMDHVZEFHWXPC-JWDIZXQDSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity towards CASP1 using fluorogenic substrates following an incubation for over 30 min at 37 degree C
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 428.83, ALogP 1.65, HBA 8, HBD 3, PSA 126.57, QED 0.54
Compound (SMILES): CCOc1nccnc1Nc1cccc(C)n1
InChIKey: BDJSRYXOYVCWHM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 230.27, ALogP 2.32, HBA 5, HBD 1, PSA 59.93, QED 0.87
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(Cc2ccc(OC(F)(F)F)cc2S(=O)(=O)c2ccccc2OC(F)(F)F)cc1
InChIKey: GALJRJQRBWVQAO-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 597.56, ALogP 5.52, HBA 6, HBD 1, PSA 98.77, QED 0.33
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2C(C)(O)c2ccc(Cl)cc2)cc1
InChIKey: CEAFKLQEZVFBCH-NGMICRHFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 528.48, ALogP 4.69, HBA 5, HBD 2, PSA 100.54, QED 0.46
Compound (SMILES): CCC(c1ccc([C@H](C)NS(C)(=O)=O)cc1)c1ccc(Cl)cc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FQXAMDAUHYPCKI-CISYCMJJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 526.51, ALogP 5.98, HBA 4, HBD 1, PSA 80.31, QED 0.39
Compound (SMILES): CC(C)(C)c1cc2nc3n(c(O)c-2n1)[C@H](C(=O)N[C@H]1CC(=O)OC1O)CC3
InChIKey: JFXZWAZFKMNDQZ-IUPUIGEKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity towards CASP1 using fluorogenic substrates following an incubation for over 30 min at 37 degree C
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 374.4, ALogP 0.62, HBA 8, HBD 3, PSA 126.57, QED 0.66
Compound (SMILES): CCOc1c(C)ccnc1Nc1cccc(C)n1
InChIKey: XCUKSWOOUHNGEY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 243.31, ALogP 3.24, HBA 4, HBD 1, PSA 47.04, QED 0.9
Compound (SMILES): CCOc1cc(Br)cnc1Nc1cccc(C)n1
InChIKey: JJRWFNDSSULAFZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 308.18, ALogP 3.69, HBA 4, HBD 1, PSA 47.04, QED 0.94
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(Cc2ccc(C(F)(F)F)cc2S(=O)(=O)c2cccc(F)c2)cc1
InChIKey: WZZXQZCIYXZDCZ-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 515.55, ALogP 4.88, HBA 4, HBD 1, PSA 80.31, QED 0.46
Compound (SMILES): CO/N=C(\c1ccc([C@H](C)NS(C)(=O)=O)cc1)c1ccc(Cl)cc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CDNJXSVJKBUCAG-QTSZTEQCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 541.48, ALogP 4.84, HBA 6, HBD 1, PSA 101.9, QED 0.33
Compound (SMILES): CCOc1cc(Cl)cnc1Nc1cccc(C)n1
InChIKey: LKLWWZVGQOVNOG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 263.73, ALogP 3.58, HBA 4, HBD 1, PSA 47.04, QED 0.92
Compound (SMILES): CCOc1cc(C#N)cnc1Nc1cccc(C)n1
InChIKey: INJXYYMXQAALDH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 254.29, ALogP 2.8, HBA 5, HBD 1, PSA 70.83, QED 0.91
Compound (SMILES): CCOc1cc(C)cnc1Nc1cccc(C)n1
InChIKey: OELLDSZSJFKPME-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 243.31, ALogP 3.24, HBA 4, HBD 1, PSA 47.04, QED 0.9
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(Cc2ccc(OC(F)(F)F)cc2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: QBBAVFPKLUJXRW-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 581.56, ALogP 5.64, HBA 5, HBD 1, PSA 89.54, QED 0.35
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccccc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: NEUMZXQQTUBMDK-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 497.59, ALogP 3.1, HBA 6, HBD 1, PSA 114.45, QED 0.54
Compound (SMILES): C=C(c1ccc([C@H](C)NS(C)(=O)=O)cc1)c1ccc(OC(F)(F)F)cc1S(=O)(=O)c1ccccc1F
InChIKey: KHFRCJAFQCAYBI-INIZCTEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 543.56, ALogP 5.23, HBA 5, HBD 1, PSA 89.54, QED 0.39
Compound (SMILES): CN(C)CCc1cn(C)c2cccc(O)c12
InChIKey: MZZRFEIDRWKTKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition constant against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 218.3, ALogP 1.99, HBA 3, HBD 1, PSA 28.4, QED 0.85