lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21
InChIKey: BMKPVDQDJQWBPD-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A in presence of 100 mM DTT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21
InChIKey: BMKPVDQDJQWBPD-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B in presence of 2 mM DTT
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21
InChIKey: BMKPVDQDJQWBPD-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B in presence of 20 mM DTT
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21
InChIKey: BMKPVDQDJQWBPD-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B in presence of 100 mM DTT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MKNK2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21
InChIKey: BMKPVDQDJQWBPD-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21
InChIKey: BMKPVDQDJQWBPD-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human Cdc25B
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK22D
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21
InChIKey: BMKPVDQDJQWBPD-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of human Cdc25C
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21
InChIKey: BMKPVDQDJQWBPD-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of N-terminal His6-tagged human SETD8 (191 to 352) assessed as incorporation of [3H]-methyl group from [3H-Me]-SAM to biotinylated H4K20 peptide substrate preincubated for 10 mins followed by substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21
InChIKey: BMKPVDQDJQWBPD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-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 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21
InChIKey: BMKPVDQDJQWBPD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-36 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L73
Assay: Inhibition of NSD1 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-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 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21
InChIKey: BMKPVDQDJQWBPD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of NSD3 (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-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 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IGF1R
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MELK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK17A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-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 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O
InChIKey: UQGGPCQNHJCOPS-PKNBQFBNSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity on NECA-induced cyclic-AMP accumulation in CHO-K1 cells expressing human Adenosine A2B receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 412.49, ALogP 2.9, HBA 8, HBD 0, PSA 80.28, QED 0.57
Compound (SMILES): O[C@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: FRNMVZXBCHKPGE-HHHXNRCGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.57, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.47
Compound (SMILES): O[C@@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: FRNMVZXBCHKPGE-MHZLTWQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 466.57, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.47
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(O)c2C1
InChIKey: SWQROGXQGSMWNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.57, ALogP 3.9, HBA 5, HBD 1, PSA 70.08, QED 0.5
Compound (SMILES): CCCN(CCC)C1COc2cccc(OC)c2C1
InChIKey: GOWYIQOIWRLZLO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 263.38, ALogP 3.12, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5c[nH]c6ccccc56)CC4)ncnc13)CCCC2
InChIKey: FMKRSOMSQRDCJI-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 425.54, ALogP 3.49, HBA 6, HBD 1, PSA 76.77, QED 0.54
Compound (SMILES): COc1cccc(CNC(=O)c2c3n(c4c(N5CCN(CCc6ccc(F)c(F)c6)CC5)ncnc24)CCCC3)c1OC
InChIKey: DQBOLYOAFHZWDL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration to inhibit MRP1 in CYP 3A4 assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 590.68, ALogP 4.36, HBA 8, HBD 1, PSA 84.75, QED 0.31
Compound (SMILES): C=CC=O
InChIKey: HGINCPLSRVDWNT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 56.06, ALogP 0.37, HBA 1, HBD 0, PSA 17.07, QED 0.31
Compound (SMILES): Cn1cc(CCN)c2c3c(ccc21)OCCC3
InChIKey: CCGPJPFGXFZHAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 230.31, ALogP 2, HBA 3, HBD 1, PSA 40.18, QED 0.86
Compound (SMILES): O=C(Nc1cccnc1)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIKey: YEHNDLQWKSUNTD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration to inhibit MRP1 in CYP 3A4 assay
Measurement: IC50 = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 517.58, ALogP 4.06, HBA 7, HBD 1, PSA 79.18, QED 0.42
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(N)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: RFYZESCOUUACOW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 385.42, ALogP 1.24, HBA 7, HBD 2, PSA 125, QED 0.6
Compound (SMILES): CCN(CC)CCOc1ccc(Cc2ccccc2)cc1
InChIKey: NFIXBCVWIPOYCD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 283.41, ALogP 4, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc2c(c1)nc(N1CCNCC1)c1cccn12
InChIKey: BLPNNGLJLMTUHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was evaluated for its inhibitory activity against 5-hydroxytryptamine 1D receptor of bovine caudate using [3H]5-HT as the radioligand
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 320.32, ALogP 2.92, HBA 4, HBD 1, PSA 32.57, QED 0.75
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: AGCJNWSEWOWGRS-DDDALXFXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 554.78, ALogP 1.73, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ISZYFLVJJCPYGN-NFPQMFLLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Stimulation of [35S]GTP-gamma-S, binding to human adenosine A1 receptor
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 527.75, ALogP 1.97, HBA 8, HBD 4, PSA 116.32, QED 0.3
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: BUOKJEIZVUAMBO-RFFHHDCGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Stimulation of [35S]GTP-gamma-S, binding to adenosine A1 receptor of rat cerebral cortical membrane
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 379.85, ALogP 1.11, HBA 8, HBD 4, PSA 116.32, QED 0.59
Compound (SMILES): CCNC(=O)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIKey: HXAMYHYXTZMWQW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 468.55, ALogP 3.16, HBA 6, HBD 1, PSA 66.29, QED 0.6
Compound (SMILES): NC(=O)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIKey: PRXCGBDDTBLDKY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 440.5, ALogP 2.51, HBA 6, HBD 1, PSA 80.28, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1
InChIKey: NGBKFLTYGSREKK-ANYOKISRSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant FP2A fused with maltose binding protein
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.46, ALogP 2.86, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): Cc1cccc2c1CCCC2N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: PYQRZQXALHGAGL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Effective concentration required to stimulate binding of GTPgammaS to ORL1 receptor was determined using scintillation proximity assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 375.52, ALogP 3.8, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCNC1
InChIKey: CIRSPTXGPFAXRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cortex 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 198.27, ALogP 2.54, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12
InChIKey: FPCPEWCTMNCASH-XEMBYONJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace specific radioligand [125I]AB-MECA binding at human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 325.76, ALogP -0.2, HBA 8, HBD 4, PSA 116.32, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccccc2)CC1
InChIKey: JYOIFSSKXBNYGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 short receptor
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 367.49, ALogP 3.03, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): NCCc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: CRBUBLCOTKWRPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 216.28, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.81
Compound (SMILES): Cc1cccc(O)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: QQYBSVWWEQVBIX-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-HT from rat 5-hydroxytryptamine 7 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 341.45, ALogP 5.12, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GOFNEDUSCHPEBQ-RGUAOFKASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 352.78, ALogP -0.45, HBA 8, HBD 4, PSA 125.19, QED 0.55