lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]
InChIKey: JQAACYUZYRBHGG-QHTZZOMLSA-L
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 129.12, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human basophils assessed as reduction in anti-IgE mouse IgG1 antibody Le2-stimulated CD63 expression on basophil preincubated for 30 mins in presence of IgE antibody B11 followed by anti-IgE mouse IgG1 antibody Le2 stimulation and measured after 15 mins by flow cytometry
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-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 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CN1C(=O)N(C)C2C1N(C)C(=O)N2C
InChIKey: XIUUSFJTJXFNGH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.23, ALogP -0.37, HBA 2, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIKey: YNUAEEJQYHYLMS-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of NaV1.6 (unknown origin) at 25 Hz frequency by whole cell manual patch clamp technique
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.37, ALogP 4.08, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIKey: AFLFKFHDSCQHOL-IZZDOVSWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in human HEK293 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 3962 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.5, ALogP 5.16, HBA 4, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]
InChIKey: JQAACYUZYRBHGG-QHTZZOMLSA-L
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 129.12, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant BTK (unknown origin) preincubated for 1 hr followed by ATP addition by IMAP assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-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 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CN1C(=O)N(C)C2C1N(C)C(=O)N2C
InChIKey: XIUUSFJTJXFNGH-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.23, ALogP -0.37, HBA 2, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIKey: YNUAEEJQYHYLMS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.37, ALogP 4.08, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIKey: AFLFKFHDSCQHOL-IZZDOVSWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in human HEK293 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 384.5, ALogP 5.16, HBA 4, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]
InChIKey: JQAACYUZYRBHGG-QHTZZOMLSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.12, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of His-tagged recombinant human TEC expressed in baculovirus expression system preincubated for 1 hr by Z'lyte assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-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 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CN1C(=O)N(C)C2C1N(C)C(=O)N2C
InChIKey: XIUUSFJTJXFNGH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.23, ALogP -0.37, HBA 2, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIKey: YNUAEEJQYHYLMS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of NaV1.5 expressed in human HEK293 cells assessed as inhibition of late sodium current at -80 mV resting membrane potential by electrophysiology assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.37, ALogP 4.08, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIKey: AFLFKFHDSCQHOL-IZZDOVSWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 820.3 nM (pChEMBL 6.090000152587891)
Descriptors: MW 384.5, ALogP 5.16, HBA 4, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]
InChIKey: JQAACYUZYRBHGG-QHTZZOMLSA-L
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.12, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human recombinant ERBB2 (676 to 1255 residues) expressed in baculovirus expression system using Tyr 06 as substrate preincubated for 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-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 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CN1C(=O)N(C)C2C1N(C)C(=O)N2C
InChIKey: XIUUSFJTJXFNGH-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 14000.1 nM (pChEMBL 4.849999904632568)
Descriptors: MW 198.23, ALogP -0.37, HBA 2, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIKey: YNUAEEJQYHYLMS-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of NaV1.1 (unknown origin) at 10 Hz frequency by whole cell manual patch clamp technique
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 415.37, ALogP 4.08, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIKey: AFLFKFHDSCQHOL-IZZDOVSWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 842.9 nM (pChEMBL 6.070000171661377)
Descriptors: MW 384.5, ALogP 5.16, HBA 4, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]
InChIKey: JQAACYUZYRBHGG-QHTZZOMLSA-L
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.12, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human A431 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-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 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CN1C(=O)N(C)C2C1N(C)C(=O)N2C
InChIKey: XIUUSFJTJXFNGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.23, ALogP -0.37, HBA 2, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIKey: YNUAEEJQYHYLMS-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of NaV1.2 (unknown origin) at 10 Hz frequency by whole cell manual patch clamp technique
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 415.37, ALogP 4.08, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIKey: AFLFKFHDSCQHOL-IZZDOVSWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 1843.8 nM (pChEMBL 5.730000019073486)
Descriptors: MW 384.5, ALogP 5.16, HBA 4, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]
InChIKey: JQAACYUZYRBHGG-QHTZZOMLSA-L
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.12, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to ERBB2 (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-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 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CN1C(=O)N(C)C2C1N(C)C(=O)N2C
InChIKey: XIUUSFJTJXFNGH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.23, ALogP -0.37, HBA 2, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIKey: YNUAEEJQYHYLMS-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of NaV1.3 (unknown origin) at 10 Hz frequency by whole cell manual patch clamp technique
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.37, ALogP 4.08, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIKey: AFLFKFHDSCQHOL-IZZDOVSWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001147a PPARG
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 384.5, ALogP 5.16, HBA 4, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]
InChIKey: JQAACYUZYRBHGG-QHTZZOMLSA-L
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.12, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Binding affinity to ERBB4 (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-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 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CN1C(=O)N(C)C2C1N(C)C(=O)N2C
InChIKey: XIUUSFJTJXFNGH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.23, ALogP -0.37, HBA 2, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIKey: YNUAEEJQYHYLMS-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of NaV1.4 (unknown origin) at 10 Hz frequency by whole cell manual patch clamp technique
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 415.37, ALogP 4.08, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIKey: AFLFKFHDSCQHOL-IZZDOVSWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001147a PPARA
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 384.5, ALogP 5.16, HBA 4, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]
InChIKey: JQAACYUZYRBHGG-QHTZZOMLSA-L
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 129.12, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Binding affinity to BLK (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-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 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CN1C(=O)N(C)C2C1N(C)C(=O)N2C
InChIKey: XIUUSFJTJXFNGH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.23, ALogP -0.37, HBA 2, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIKey: YNUAEEJQYHYLMS-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of NaV1.6 (unknown origin) at 10 Hz frequency by whole cell manual patch clamp technique
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.37, ALogP 4.08, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIKey: AFLFKFHDSCQHOL-IZZDOVSWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001147a PPARD
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 384.5, ALogP 5.16, HBA 4, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]
InChIKey: JQAACYUZYRBHGG-QHTZZOMLSA-L
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 129.12, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Binding affinity to BMX (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-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 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CN1C(=O)N(C)C2C1N(C)C(=O)N2C
InChIKey: XIUUSFJTJXFNGH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.23, ALogP -0.37, HBA 2, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIKey: YNUAEEJQYHYLMS-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of NaV1.8 (unknown origin) at 10 Hz frequency by whole cell manual patch clamp technique
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 415.37, ALogP 4.08, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIKey: AFLFKFHDSCQHOL-IZZDOVSWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused human PPAR-alpha transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 888.4 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.5, ALogP 5.16, HBA 4, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]
InChIKey: JQAACYUZYRBHGG-QHTZZOMLSA-L
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 129.12, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to BTK (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-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 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CN1C(=O)N(C)C2C1N(C)C(=O)N2C
InChIKey: XIUUSFJTJXFNGH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.23, ALogP -0.37, HBA 2, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIKey: YNUAEEJQYHYLMS-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of NaV1.3 (unknown origin) at 25 Hz frequency by whole cell manual patch clamp technique
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 415.37, ALogP 4.08, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIKey: AFLFKFHDSCQHOL-IZZDOVSWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4-fused human PPAR-delta transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 780.8 nM (pChEMBL 6.110000133514404)
Descriptors: MW 384.5, ALogP 5.16, HBA 4, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]
InChIKey: JQAACYUZYRBHGG-QHTZZOMLSA-L
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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.12, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-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 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIKey: YNUAEEJQYHYLMS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 (unknown origin) at 25 Hz frequency by whole cell manual patch clamp technique
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.37, ALogP 4.08, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIKey: AFLFKFHDSCQHOL-IZZDOVSWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused human PPAR-gamma transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 1566 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.5, ALogP 5.16, HBA 4, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]
InChIKey: JQAACYUZYRBHGG-QHTZZOMLSA-L
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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.12, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-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 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CN1C(=O)N(C)C2C1N(C)C(=O)N2C
InChIKey: XIUUSFJTJXFNGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.23, ALogP -0.37, HBA 2, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIKey: YNUAEEJQYHYLMS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of NaV1.5 expressed in human HEK293 cells assessed as inhibition of late sodium current at 1 Hz frequency by manual patch clamp technique
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 415.37, ALogP 4.08, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]
InChIKey: JQAACYUZYRBHGG-QHTZZOMLSA-L
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 129.12, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to JAK3 (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-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 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CN1C(=O)N(C)C2C1N(C)C(=O)N2C
InChIKey: XIUUSFJTJXFNGH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 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 198.23, ALogP -0.37, HBA 2, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIKey: YNUAEEJQYHYLMS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of NaV1.5 expressed in human HEK293 cells assessed as inhibition of late sodium current at 3 Hz frequency by manual patch clamp technique
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 415.37, ALogP 4.08, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]
InChIKey: JQAACYUZYRBHGG-QHTZZOMLSA-L
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.12, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Binding affinity to TEC (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-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 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CN1C(=O)N(C)C2C1N(C)C(=O)N2C
InChIKey: XIUUSFJTJXFNGH-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 198.23, ALogP -0.37, HBA 2, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIKey: YNUAEEJQYHYLMS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed stably in CHO cells by manual patch clamp technique
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 415.37, ALogP 4.08, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]
InChIKey: JQAACYUZYRBHGG-QHTZZOMLSA-L
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.12, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Binding affinity to TXK (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-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 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CN1C(=O)N(C)C2C1N(C)C(=O)N2C
InChIKey: XIUUSFJTJXFNGH-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 198.23, ALogP -0.37, HBA 2, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIKey: YNUAEEJQYHYLMS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.37, ALogP 4.08, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]
InChIKey: JQAACYUZYRBHGG-QHTZZOMLSA-L
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.12, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-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 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CN1C(=O)N(C)C2C1N(C)C(=O)N2C
InChIKey: XIUUSFJTJXFNGH-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 198.23, ALogP -0.37, HBA 2, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIKey: YNUAEEJQYHYLMS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.37, ALogP 4.08, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]
InChIKey: JQAACYUZYRBHGG-QHTZZOMLSA-L
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 129.12, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-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 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIKey: YNUAEEJQYHYLMS-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.37, ALogP 4.08, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]
InChIKey: JQAACYUZYRBHGG-QHTZZOMLSA-L
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 129.12, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human A-431 cells
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CN1C(=O)N(C)C2C1N(C)C(=O)N2C
InChIKey: XIUUSFJTJXFNGH-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 198.23, ALogP -0.37, HBA 2, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIKey: YNUAEEJQYHYLMS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.37, ALogP 4.08, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Affinity Phenotypic Cellular interaction (EGFR phosphorylation in H460 lung cancer cells) EUB0000638a BTK
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIKey: YNUAEEJQYHYLMS-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.37, ALogP 4.08, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Affinity Biochemical interaction (IMAP (immobilized metal ion affinity-based fluorescence polarization) assay) EUB0000638a BTK
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CN1C(=O)N(C)C2C1N(C)C(=O)N2C
InChIKey: XIUUSFJTJXFNGH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.23, ALogP -0.37, HBA 2, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Selectivity interaction (Z’-LYTE assay) EUB0000638a BLK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CN1C(=O)N(C)C2C1N(C)C(=O)N2C
InChIKey: XIUUSFJTJXFNGH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.23, ALogP -0.37, HBA 2, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Selectivity interaction (Z’-LYTE assay) EUB0000638a BMX
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CN1C(=O)N(C)C2C1N(C)C(=O)N2C
InChIKey: XIUUSFJTJXFNGH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.23, ALogP -0.37, HBA 2, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Selectivity interaction (Z’-LYTE assay) EUB0000638a EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45