lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human ESR2 in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-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 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human EDNRB in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]Ro-151788 from rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P20236
Assay: Displacement of [3H]Ro-151788 from rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in HEK 293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Potentiation of GABA-evoked Cl- currents in Xenopus oocytes expressing human alpha-2-beta-2-gamma-2 subunits
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nnnn3C)cc12
InChIKey: YOPSWVMUSWBXTO-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.37, ALogP 1.39, HBA 5, HBD 1, PSA 62.63, QED 0.77
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(-n3cncn3)cc12
InChIKey: GKKAQRFMUGUZQS-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.85, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3ncnn3)cc12
InChIKey: CCDMZRADLKWXMG-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 270.34, ALogP 1.31, HBA 5, HBD 1, PSA 62.63, QED 0.76
Compound (SMILES): Cc1nccn1Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: PQJCUCYJHHAAPI-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 282.39, ALogP 2.83, HBA 3, HBD 1, PSA 36.85, QED 0.78
Compound (SMILES): Cc1nccn1-c1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: FKWIKKLASAZVLL-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 268.36, ALogP 2.77, HBA 3, HBD 1, PSA 36.85, QED 0.79
Compound (SMILES): CCn1nnnc1Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: CJBANWVQVZIEGT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 1.87, HBA 5, HBD 1, PSA 62.63, QED 0.75
Compound (SMILES): CCn1nnc(Cc2ccc3[nH]cc(CCN(C)C)c3c2)n1
InChIKey: IIYLGSKFTYDEID-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.39, ALogP 1.87, HBA 5, HBD 1, PSA 62.63, QED 0.75
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nnn(C)n3)cc12
InChIKey: WJXFCBUMAXNPLG-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.37, ALogP 1.39, HBA 5, HBD 1, PSA 62.63, QED 0.77
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3ccnc3)cc12
InChIKey: GXDRKMVYBOOCOD-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 268.36, ALogP 2.52, HBA 3, HBD 1, PSA 36.85, QED 0.77
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3cnnn3)cc12
InChIKey: RKQJZPXMZOPXLB-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.34, ALogP 1.31, HBA 5, HBD 1, PSA 62.63, QED 0.76
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc1-2
InChIKey: YKYOQIXTECBVBB-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 341.37, ALogP 2.35, HBA 6, HBD 0, PSA 73.66, QED 0.8
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his)-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc1-2
InChIKey: YKYOQIXTECBVBB-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 341.37, ALogP 2.35, HBA 6, HBD 0, PSA 73.66, QED 0.8
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr)beta2gamma2 subunits expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XGISVNPAZQTTIQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length human CDK9/cyclin T expressed in baculovirus infected Sf9 insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 356.38, ALogP 2.63, HBA 5, HBD 1, PSA 68.92, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr,gly)beta2gamma2 subunits expressed in HEK293 cells
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr,gly,val)beta2gamma2 subunits expressed in HEK293 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of [3H]flumazenil specific binding at rat GABA-A alpha-1-beta-2-gamma-2 receptor subunits expressed in HEK293 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]-flumazenil binding to rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-2-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from human GABA-Aalpha1 receptor plus beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]Flumazenil from human GABA-Aalpha3 receptor plus beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Positive allosteric modulation of human recombinant GABA-A receptor alpha1beta2gamma2 expressed in HEK293 cells assessed as potentiation of of GABA induced chloride currents treated every 60 secs measured for 7 secs by electrophysiological method
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro-151788 from rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]Ro-151788 from rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in HEK 293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Potentiation of GABA-evoked Cl- currents in Xenopus oocytes expressing human alpha-2-beta-2-gamma-2 subunits
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc1-2
InChIKey: YKYOQIXTECBVBB-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 341.37, ALogP 2.35, HBA 6, HBD 0, PSA 73.66, QED 0.8
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his)-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc1-2
InChIKey: YKYOQIXTECBVBB-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 341.37, ALogP 2.35, HBA 6, HBD 0, PSA 73.66, QED 0.8
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr)beta2gamma2 subunits expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr,gly)beta2gamma2 subunits expressed in HEK293 cells
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr,gly,val)beta2gamma2 subunits expressed in HEK293 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]flumazenil specific binding at rat GABA-A alpha-1-beta-2-gamma-2 receptor subunits expressed in HEK293 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of [3H]-flumazenil binding to rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-2-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Flumazenil from human GABA-Aalpha1 receptor plus beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from human GABA-Aalpha3 receptor plus beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of human recombinant GABA-A receptor alpha1beta2gamma2 expressed in HEK293 cells assessed as potentiation of of GABA induced chloride currents treated every 60 secs measured for 7 secs by electrophysiological method
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]Ro-151788 from rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro-151788 from rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in HEK 293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Potentiation of GABA-evoked Cl- currents in Xenopus oocytes expressing human alpha-2-beta-2-gamma-2 subunits
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)NCCc1c[nH]cn1
InChIKey: SXLXXOZVEOJQGL-VQHVLOKHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig cortical homogenates
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 277.35, ALogP 1.54, HBA 3, HBD 2, PSA 74.85, QED 0.84
Compound (SMILES): Cc1c(-c2cccnc2)n(CCCCC(=O)O)c2ccccc12
InChIKey: OMUAELKYUGNZPY-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for 50% inhibition of thromboxane synthase (TxS) in human platelets (in vitro)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 308.38, ALogP 4.27, HBA 3, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc2c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)cn(C)c12
InChIKey: RYKJRJBDEVEWLO-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 412.45, ALogP 3.2, HBA 5, HBD 2, PSA 85.13, QED 0.51
Compound (SMILES): Cc1cc2c(ccc3c(C)cc(=O)oc32)o1
InChIKey: PFFGIQUVLUEURV-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 214.22, ALogP 3.16, HBA 3, HBD 0, PSA 43.35, QED 0.54
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4c([N+](=O)[O-])cccc34)C(=O)NC2=O)c2ccccc21
InChIKey: SAIYYNBLXZAZSN-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 400.39, ALogP 3.15, HBA 6, HBD 1, PSA 99.17, QED 0.32
Compound (SMILES): COc1ccc(C(=C/C=C/C(=O)NC(C)CCCc2cccnc2C)c2ccc(OC)cc2)cc1
InChIKey: UFAWSQABWCUAFQ-WUXMJOGZSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to dog platelets.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 470.61, ALogP 5.92, HBA 4, HBD 1, PSA 60.45, QED 0.28
Compound (SMILES): O=C(/C=C/C=C(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1)NCCCCc1cccnc1
InChIKey: UATKSJLOJPVPRW-LHHJGKSTSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to dog platelets.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 472.5, ALogP 5.03, HBA 6, HBD 1, PSA 128.27, QED 0.14
Compound (SMILES): Nc1cc2ncnc(NCc3ccccc3)c2cn1
InChIKey: JBRBEQRTMVYDCU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 251.29, ALogP 2.22, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): Cn1c(-c2cccnc2)c(CCCCCC(=O)N(CCO)CCCC[C@H](N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)C(=O)O)c2cc(Cl)ccc21
InChIKey: ISAPJILMHGVAGT-LQJZCPKCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested for 50% inhibition of Angiotensin converting enzyme(ACE) obtained from rabbit lung (in vitro)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 746.3, ALogP 5.46, HBA 8, HBD 4, PSA 165.3, QED 0.09
Compound (SMILES): CNCCN(CCCC[C@H](N[C@H]1CCc2ccccc2N(CC(=O)[O-])C1=O)C(=O)[O-])C(=O)CCCCCc1c(-c2cccnc2)n(C)c2ccc(Cl)cc12.[Na+].[Na+]
InChIKey: GTFBGDMBXZWYJR-QNMHLEHBSA-L
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested for 50% inhibition of Angiotensin converting enzyme(ACE) obtained from rabbit lung (in vitro)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 759.35, ALogP 5.69, HBA 8, HBD 4, PSA 157.1, QED 0.08
Compound (SMILES): O=C(O)C(CCCCc1cccc2cncn12)CCC(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: ASPNODBVPHUNLM-UGNFMNBCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested for 50% inhibition of Angiotensin converting enzyme(ACE) obtained from rabbit lung (in vitro)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.51, ALogP 3.57, HBA 5, HBD 2, PSA 112.21, QED 0.46
Compound (SMILES): CNc1cc2c(Nc3ccccc3)ncnc2cn1
InChIKey: VUQQZAQCQFIXAH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 251.29, ALogP 2.81, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@H](CSCc3ccc(Cl)c(Cl)c3)NCc3ccccc3)CC2)c2ccccc21
InChIKey: AIQHFECKTSSXEZ-MHZLTWQESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 618.65, ALogP 5.73, HBA 5, HBD 1, PSA 69.72, QED 0.33
Compound (SMILES): O=c1ccc2ccc3occc3c2o1
InChIKey: XDROKJSWHURZGO-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of NF-KB p50 subunit/DNA interaction after 20 mins by EMSA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 186.17, ALogP 2.54, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](N[C@@H](CCCCNCCO)C(=O)O)CCc2ccccc21
InChIKey: AAJMDXJCRACJMX-HOTGVXAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested for 50% inhibition of Angiotensin converting enzyme(ACE) obtained from rabbit lung (in vitro)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 407.47, ALogP 0.21, HBA 6, HBD 5, PSA 139.2, QED 0.31
Compound (SMILES): NC[C@H](CC(=O)O)c1ccc(Cl)cc1
InChIKey: KPYSYYIEGFHWSV-QMMMGPOBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): NC[C@H](CC(=O)O)c1ccccc1
InChIKey: DAFOCGYVTAOKAJ-VIFPVBQESA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 179.22, ALogP 1.2, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): O=C(O)/C=C/c1ccoc1
InChIKey: JHAPZUDWRRBZHZ-OWOJBTEDSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in human HEK293T cells by liquid scintillation counting
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 138.12, ALogP 1.38, HBA 2, HBD 1, PSA 50.44, QED 0.63
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ccc([N+](=O)[O-])cc34)C(=O)NC2=O)c2ccccc21
InChIKey: LNBSCVOUTJSEPP-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.39, ALogP 3.15, HBA 6, HBD 1, PSA 99.17, QED 0.32
Compound (SMILES): Cc1cccc2c1c(C1=C(c3cn(C)c4ccccc34)C(=O)NC1=O)cn2C
InChIKey: XZTXSLFLRRWEIH-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 369.42, ALogP 3.55, HBA 4, HBD 1, PSA 56.03, QED 0.55
Compound (SMILES): COc1ccc(C(=C/C=C/C(=O)NCCOCc2cccnc2)c2ccc(OC)cc2)cc1
InChIKey: BXIYWFGTRWBYOM-XVNBXDOJSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to dog platelets.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 444.53, ALogP 4.42, HBA 5, HBD 1, PSA 69.68, QED 0.27
Compound (SMILES): Cc1cccc2c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)cn(C)c12
InChIKey: NQZMHNYMTKLVTO-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 369.42, ALogP 3.55, HBA 4, HBD 1, PSA 56.03, QED 0.55
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)O2
InChIKey: LZEYBRZITXZYGQ-HOAMVYINSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]dopamine into striatal nerve endings (synaptosomes)
Measurement: Ki = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 290.31, ALogP 1.95, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): COc1cc(N(C)Cc2ccc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: DQLHWXMDFBDATJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 370.41, ALogP 1.85, HBA 9, HBD 2, PSA 121.64, QED 0.67
Compound (SMILES): O=C1C=CCCO1
InChIKey: QBDAFARLDLCWAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 98.1, ALogP 0.49, HBA 2, HBD 0, PSA 26.3, QED 0.41
Compound (SMILES): COc1cccc2c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)cn(C)c12
InChIKey: NVHOOKQWWPYMRJ-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 385.42, ALogP 3.25, HBA 5, HBD 1, PSA 65.26, QED 0.55
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4c(N)cccc34)C(=O)NC2=O)c2ccccc21
InChIKey: NCELDRHKRGURPC-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.41, ALogP 2.82, HBA 5, HBD 2, PSA 82.05, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2
InChIKey: AYDBLCSLKNTEJL-CLRIEMFWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 289.33, ALogP 1.53, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)O2
InChIKey: LZEYBRZITXZYGQ-CLRIEMFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]dopamine into striatal nerve endings (synaptosomes)
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 290.31, ALogP 1.95, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): CSc1c(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc2n1C
InChIKey: BPYHLGZHYHZOOK-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 401.49, ALogP 3.96, HBA 5, HBD 1, PSA 56.03, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc2ncccc2c1)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: PCVICCVMMOFTLF-UXBLZVDNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 533.57, ALogP 4.43, HBA 6, HBD 1, PSA 88.6, QED 0.19
Compound (SMILES): CCCCCC(=C/C=C/C(=O)N[C@H](C)CCCc1cccnc1)CCCCC
InChIKey: NNINSGBUSGPQJQ-ZVYKEMNCSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to dog platelets.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.61, ALogP 6.55, HBA 2, HBD 1, PSA 41.99, QED 0.21
Compound (SMILES): COC(=O)c1ccc2c(c1)c(C1=C(c3cn(C)c4ccccc34)C(=O)NC1=O)cn2C
InChIKey: UHNIELRQKFFMTN-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 413.43, ALogP 3.02, HBA 6, HBD 1, PSA 82.33, QED 0.41
Compound (SMILES): CCOC(=O)c1oc2cccc(OCC(O)CNC(C)C)c2c1C
InChIKey: QVJVMNUTCGTBCH-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 335.4, ALogP 2.66, HBA 6, HBD 2, PSA 80.93, QED 0.72
Compound (SMILES): CCC/C(=C\C=C\C(=O)N[C@H](C)CCCc1cccnc1)c1ccc(OC)cc1
InChIKey: CYUQYVIPUJRDNM-UKEIZMASSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 392.54, ALogP 5.36, HBA 3, HBD 1, PSA 51.22, QED 0.41
Compound (SMILES): Cc1c(-c2cccnc2)n(CCCCCCCC(=O)O[C@@H]2C[C@H](N[C@@H](CCc3ccccc3)C(=O)O)C(=O)N(CC(=O)O)c3ccccc32)c2ccccc12
InChIKey: XGJIVXHBKQDYME-VHYZKNOSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested for 50% inhibition of Angiotensin converting enzyme(ACE) obtained from rabbit lung (in vitro)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 744.89, ALogP 7.5, HBA 8, HBD 3, PSA 151.06, QED 0.06
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)N[C@H](C)CCCc2cccnc2)cc1
InChIKey: REYBNWBLZHXGFK-GHYOJJGLSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.46, ALogP 4.19, HBA 3, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): COc1ccc(C(=C/C=C/C(=O)Nc2ccc(Cc3cccnc3)cc2)c2ccc(OC)cc2)cc1
InChIKey: OGAVCNRUVWVHCY-XVNBXDOJSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 476.58, ALogP 6.32, HBA 4, HBD 1, PSA 60.45, QED 0.23
Compound (SMILES): COc1ccc(C(=C/C=C/C(=O)NCCCOc2cccnc2)c2ccc(OC)cc2)cc1
InChIKey: WDOONJQSKBLQAF-FPYGCLRLSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to dog platelets.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 444.53, ALogP 4.67, HBA 5, HBD 1, PSA 69.68, QED 0.26