lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-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 (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-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 203.24, ALogP -1.24, HBA 4, HBD 0, PSA 66.43, QED 0.41
Compound (SMILES): O=C(O)CSCC(=O)NC1CCSC1=O
InChIKey: QGFORSXNKQLDNO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.31, ALogP -0.05, HBA 5, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.39, ALogP 3.05, HBA 6, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: YTJIBEDMAQUYSZ-FDNPDPBUSA-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 392.88, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human ADRB1 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 203.24, ALogP -1.24, HBA 4, HBD 0, PSA 66.43, QED 0.41
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: YTJIBEDMAQUYSZ-FDNPDPBUSA-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 392.88, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-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 203.24, ALogP -1.24, HBA 4, HBD 0, PSA 66.43, QED 0.41
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: YTJIBEDMAQUYSZ-FDNPDPBUSA-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 392.88, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-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 = 24310.3 nM (pChEMBL 4.610000133514404)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-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 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-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 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-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 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-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 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-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 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-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 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-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 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-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 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-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 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-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 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-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 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay (CRO assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay (CRO assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human CHRM1 in an in vitro assay measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): COc1ccccc1CNC(=O)CCOC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: PKVNFIPKPSVCIP-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 430.46, ALogP 4.37, HBA 6, HBD 1, PSA 90.66, QED 0.42
Compound (SMILES): CCOc1ccc2nc3cc(N=Nc4ccc(N)nc4N)ccc3c(N)c2c1
InChIKey: QNWGRUNKGVWOTA-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 = 12683 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.42, ALogP 4.34, HBA 8, HBD 3, PSA 137.79, QED 0.36
Compound (SMILES): COc1ccccc1CNC(=O)CCOC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: PKVNFIPKPSVCIP-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 430.46, ALogP 4.37, HBA 6, HBD 1, PSA 90.66, QED 0.42
Compound (SMILES): CCOc1ccc2nc3cc(N=Nc4ccc(N)nc4N)ccc3c(N)c2c1
InChIKey: QNWGRUNKGVWOTA-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 = 12683 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.42, ALogP 4.34, HBA 8, HBD 3, PSA 137.79, QED 0.36
Compound (SMILES): O=C(NCc1ccccc1)C(=O)Nc1ccccc1Cl
InChIKey: UDLORWBWKUVQJW-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase 1a assessed as release of phosphate from glucose-1- phosphate after 20 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 288.73, ALogP 2.59, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(N)(=O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(N)(=O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@@H](COP(N)(=O)OC[C@@H](COP(N)(=O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(N)(=O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(N)(=O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(N)(=O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(N)(=O)O[C@H]3C[C@H](n4c(C)cc(=O)[nH]c4=O)O[C@@H]3COP(N)(=O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(N)(=O)O[C@@H]3C[C@@H](COP(N)(=O)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(N)(=O)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(N)(=O)O[C@H]4C[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(N)(=O)O[C@H]4C[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O[C@H](CN3CCNCC3)n3ccc(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
InChIKey: OQLZGQPMQWLUTE-YDBHJCPYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin at 37 degC by isothermal titration calorimetry
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 5010.72
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(N)(=O)OC[C@@H]3C[C@@H](OP(N)(=O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@@H]4OP(N)(=O)OC[C@H]4O[C@@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]4OP(N)(=O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@@H]4OP(N)(=O)OC[C@H]4O[C@@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]4OP(N)(=O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@@H]4OP(N)(=O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@@H]4OP(N)(=O)OC[C@H]4O[C@@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]4OP(N)(=O)OC[C@H]4O[C@@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]4OP(N)(=O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@@H]4OP(N)(=O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@@H]4O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O3)[C@@H](COP(N)(=O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(N)(=O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(N)(=O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)O2)c(=O)[nH]c1=O
InChIKey: MOOGIHKPTRJVRV-ZHVXJWHRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin at 37 degC by isothermal titration calorimetry
Measurement: Kd = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 4938.61
Compound (SMILES): CN1C[C@H]2Oc3c(O)cccc3[C@@]23CCC[C@@H]1C3
InChIKey: GGOHBAJDRFZJLG-YVLXSGLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 245.32, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): CN1C[C@H]2Oc3ccc(O)cc3[C@@]23CCC[C@@H]1C3
InChIKey: XFZCVBMZVIYKCQ-KMUNFCNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 245.32, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCC[C@H](C1)N(CCc1ccccc1)C[C@H]3O2
InChIKey: RPHBDNREXVLWPF-YHYVQYDKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Oc1cccc2c1O[C@@H]1CN(CCc3ccccc3)[C@@H]3CCC[C@]21C3
InChIKey: YAVRYNWSOHJIGG-ZNLUXHQJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1Cl.[Na+]
InChIKey: XJOSBPJHURVJFY-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human whole blood COX-1 assessed as production of TXB2 after 24 hrs by EIA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.75, ALogP 3.44, HBA 2, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1[N+](=O)[O-].[Na+]
InChIKey: OZUFPJMEXZUUIF-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human whole blood COX-1 assessed as production of TXB2 after 24 hrs by EIA
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 291.3, ALogP 2.69, HBA 4, HBD 1, PSA 97.51, QED 0.66
Compound (SMILES): CC(C(=O)[O-])c1ccc(CC2CCCC2=O)c(Br)c1.[Na+]
InChIKey: UVMLQBCGOWFVRL-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human whole blood COX-1 assessed as production of TXB2 after 24 hrs by EIA
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 325.2, ALogP 3.55, HBA 2, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CC(C(=O)O)c1ccc(C[C@H]2CCC[C@H]2O)cc1
InChIKey: SHAHPWSYJFYMRX-WDEVSDKISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human whole blood COX-1 assessed as production of TXB2 after 24 hrs by EIA
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): CC(C(=O)[O-])c1ccc(CC2CCCC2=O)c(-c2ccccc2)c1.[Na+]
InChIKey: LJYGBCRIWRHWJR-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human whole blood COX-1 assessed as production of TXB2 after 24 hrs by EIA
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 322.4, ALogP 4.45, HBA 2, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): Cc1ccc(-c2cc(C(C)C(=O)[O-])ccc2CC2CCCC2=O)cc1.[Na+]
InChIKey: DKYBDHTZRSEVKL-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human whole blood COX-1 assessed as production of TXB2 after 24 hrs by EIA
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 336.43, ALogP 4.76, HBA 2, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CC(C(=O)[O-])c1ccc(CC2CCCC2=O)c(-c2ccc(F)cc2)c1.[Na+]
InChIKey: DLNLQIMPTPAKPR-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human whole blood COX-2 assessed as production of PGE2 after 24 hrs by EIA
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 340.39, ALogP 4.59, HBA 2, HBD 1, PSA 54.37, QED 0.87
Compound (SMILES): CC(C(=O)[O-])c1ccc(CC2CCCC2=O)c(-c2ccc(OC(F)(F)F)cc2)c1.[Na+]
InChIKey: GKHSOLAYHSWOSL-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human whole blood COX-2 assessed as production of PGE2 after 24 hrs by EIA
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 406.4, ALogP 5.35, HBA 3, HBD 1, PSA 63.6, QED 0.7
Compound (SMILES): CC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1-c1ccccc1.[Na+]
InChIKey: TVVPAASVSWBDPM-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human whole blood COX-2 assessed as production of PGE2 after 24 hrs by EIA
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 322.4, ALogP 4.45, HBA 2, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): COc1ccc(-c2cc(CC3CCCC3=O)ccc2C(C)C(=O)[O-])cc1.[Na+]
InChIKey: RLFHLBYJXUUDSI-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human whole blood COX-1 assessed as production of TXB2 after 24 hrs by EIA
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 352.43, ALogP 4.46, HBA 3, HBD 1, PSA 63.6, QED 0.83
Compound (SMILES): CC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1-c1ccc(F)cc1.[Na+]
InChIKey: MLCFBCIZCFRFEX-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human whole blood COX-2 assessed as production of PGE2 after 24 hrs by EIA
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 340.39, ALogP 4.59, HBA 2, HBD 1, PSA 54.37, QED 0.87
Compound (SMILES): CC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1-c1ccc(C(=O)[O-])cc1.[Na+].[Na+]
InChIKey: SOYBTGDDZZAPSW-UHFFFAOYSA-L
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human whole blood COX-2 assessed as production of PGE2 after 24 hrs by EIA
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 366.41, ALogP 4.15, HBA 3, HBD 2, PSA 91.67, QED 0.8
Compound (SMILES): CC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1-c1ccc(O)cc1.[Na+]
InChIKey: UBSSLRBAOIXMRM-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human whole blood COX-2 assessed as production of PGE2 after 24 hrs by EIA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 338.4, ALogP 4.16, HBA 3, HBD 2, PSA 74.6, QED 0.86
Compound (SMILES): CC(C(=O)[O-])c1ccc(C[C@H]2CCC[C@@H]2O)cc1-c1ccc(O)cc1.[Na+]
InChIKey: PQJGYJWOGPPKFV-CQOCNBRSSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human whole blood COX-2 assessed as production of PGE2 after 24 hrs by EIA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.42, ALogP 3.95, HBA 3, HBD 3, PSA 77.76, QED 0.77
Compound (SMILES): CC(C(=O)[O-])c1ccc(C[C@H]2CCC[C@H]2O)cc1-c1ccc(O)cc1.[Na+]
InChIKey: PQJGYJWOGPPKFV-MSGNNBKHSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human whole blood COX-1 assessed as production of TXB2 after 24 hrs by EIA
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 340.42, ALogP 3.95, HBA 3, HBD 3, PSA 77.76, QED 0.77
Compound (SMILES): Cl.O=C(NCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(F)cc1
InChIKey: KBZYEBWGTZIFHP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's method
Measurement: IC50 = 0.815 nM (pChEMBL 9.09000015258789)
Descriptors: MW 363.44, ALogP 4.09, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): Cl.O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(F)cc1
InChIKey: PAINQULSLLEVJB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's method
Measurement: IC50 = 0.809 nM (pChEMBL 9.09000015258789)
Descriptors: MW 377.46, ALogP 4.48, HBA 3, HBD 2, PSA 54.02, QED 0.62
Compound (SMILES): Cl.O=C(NCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(F)cc1
InChIKey: MXZRSLMCPRMPPN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's method
Measurement: IC50 = 0.784 nM (pChEMBL 9.109999656677246)
Descriptors: MW 391.49, ALogP 4.87, HBA 3, HBD 2, PSA 54.02, QED 0.56
Compound (SMILES): N[C@@H](CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: MKTSAZAZGWDLSV-FTBISJDPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.52, ALogP 2.12, HBA 4, HBD 1, PSA 69.88, QED 0.77
Compound (SMILES): O=C(CCC(=O)N1Cc2ccccc2C1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: PKTXCIVNBGTWMH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.57, ALogP 4.52, HBA 3, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccc(F)cc2C1.O=C(O)C(F)(F)F
InChIKey: PLIHLQZGFQCDSV-SNYZSRNZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 522.57, ALogP 3.6, HBA 4, HBD 1, PSA 69.88, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)C(=O)N1Cc2ccc(F)cc2C1.O=C(O)C(F)(F)F
InChIKey: MYTMPAFKSYQPGW-JIPBPXDQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 521.04, ALogP 3.97, HBA 4, HBD 1, PSA 69.88, QED 0.53
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: HCQQEKFOEHQGST-JIPBPXDQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 503.05, ALogP 3.83, HBA 4, HBD 1, PSA 69.88, QED 0.56
Compound (SMILES): N#Cc1ccccc1-c1ccc(CN2CCN(C(=O)C[C@H](N)C(=O)N3Cc4ccccc4C3)CC2)cc1
InChIKey: RAGZOELVOYLNEN-NDEPHWFRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 493.61, ALogP 3.13, HBA 5, HBD 1, PSA 93.67, QED 0.57
Compound (SMILES): N[C@@H](CC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: QQAJPTVQWFMGHB-BOXHHOBZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 444.94, ALogP 2.38, HBA 4, HBD 1, PSA 69.88, QED 0.77
Compound (SMILES): N[C@@H](CC(=O)N1CCCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: BOLXKELMJWPKMB-YCBFMBTMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 518.61, ALogP 3.85, HBA 4, HBD 1, PSA 69.88, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCN(Cc2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: JMAGVSWZFQAJIN-BOXHHOBZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 410.49, ALogP 1.73, HBA 4, HBD 1, PSA 69.88, QED 0.82
Compound (SMILES): C[C@H]1CN(C(=O)C[C@H](N)C(=O)N2Cc3ccccc3C2)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: UJZJZAIZPGSKEU-OBRDHALPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 518.61, ALogP 3.85, HBA 4, HBD 1, PSA 69.88, QED 0.54
Compound (SMILES): C[C@@H]1CN(C(=O)C[C@H](N)C(=O)N2Cc3ccccc3C2)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: UJZJZAIZPGSKEU-BCKHYTPRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 518.61, ALogP 3.85, HBA 4, HBD 1, PSA 69.88, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)C2c3ccccc3-c3ccccc32)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: DEORGWFNEHIXFC-SNYZSRNZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 494.6, ALogP 2.73, HBA 4, HBD 1, PSA 86.95, QED 0.6
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(=O)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: NIJXEXMQOLNUMM-SNYZSRNZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 565.5, ALogP 4.06, HBA 4, HBD 1, PSA 86.95, QED 0.49
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCN(C(=O)c2cccc(-c3ccccc3)c2)CC1)C(=O)N1Cc2ccccc2C1
InChIKey: OROXEBDOJDIMEX-SNYZSRNZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 482.58, ALogP 2.9, HBA 4, HBD 1, PSA 86.95, QED 0.61
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(C(=O)C[C@H](N)C(=O)N3Cc4ccccc4C3)CC2)c(C(C)C)c1.Cl
InChIKey: XTWBUGNXKDUQFB-JCOPYZAKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 568.78, ALogP 4.15, HBA 5, HBD 1, PSA 104.02, QED 0.52
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCC[C@H]1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1
InChIKey: VJRMNLZRNCHYGS-PNHSAAKESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 601.7, ALogP 3.45, HBA 5, HBD 1, PSA 90.19, QED 0.45
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1Cc2ccccc2C1
InChIKey: POUQHNGLRNAROL-CCQIZPNASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 532.59, ALogP 3.42, HBA 4, HBD 2, PSA 95.74, QED 0.49
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)C(=O)N1Cc2ccccc2C1
InChIKey: YEKUPIBQCZBVDJ-BDQAORGHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 384.52, ALogP 1.72, HBA 4, HBD 1, PSA 69.88, QED 0.86
Compound (SMILES): N[C@@H](CC(=O)NC(c1ccccc1)c1ccccc1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: ICNPWNRDQDBYIB-FTBISJDPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 399.49, ALogP 3.15, HBA 3, HBD 2, PSA 75.43, QED 0.67
Compound (SMILES): N[C@@H](CC(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: XLRYYJKJWLTXSE-FTBISJDPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 435.47, ALogP 3.43, HBA 3, HBD 2, PSA 75.43, QED 0.62
Compound (SMILES): Cl.N[C@@H](CC(=O)NC1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)C1)C(=O)N1Cc2ccccc2C1
InChIKey: DCXDTOVSBNSDSI-BKKQVPTOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 504.58, ALogP 3.5, HBA 4, HBD 2, PSA 78.67, QED 0.52
Compound (SMILES): Cl.O=C([C@@H]1C[C@H](NCc2ccnc3ccccc23)CN1)N1Cc2ccccc2C1
InChIKey: YIOKQAAUZJYBDL-CQERKEQDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 372.47, ALogP 2.6, HBA 4, HBD 2, PSA 57.26, QED 0.74
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SAFLKKGMJZQGAJ-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 342.36, ALogP 0.29, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): COc1ccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc(N)c23)cc1
InChIKey: FRHOOCXQYQVLGW-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 372.38, ALogP 0.3, HBA 9, HBD 4, PSA 135.88, QED 0.51
Compound (SMILES): CSc1ccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc(N)c23)cc1
InChIKey: SZIKMAFZFZHPAK-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 1.01, HBA 9, HBD 4, PSA 126.65, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1cccc3ccccc13)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LQJPVHNGRTWBCV-QTQZEZTPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.42, ALogP 1.45, HBA 8, HBD 4, PSA 126.65, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3ccccc3c1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZDGHYAZTACNBCQ-QTQZEZTPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.42, ALogP 1.45, HBA 8, HBD 4, PSA 126.65, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LHLVHKTXINGVSH-SDBHATRESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 332.32, ALogP -0.12, HBA 9, HBD 4, PSA 139.79, QED 0.52
Compound (SMILES): Nc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NDCVWNGSVILVCE-PMXXHBEXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.38, ALogP 0.35, HBA 9, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OHWWSQOZMWAXFE-SDBHATRESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 332.32, ALogP -0.12, HBA 9, HBD 4, PSA 139.79, QED 0.52