lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1
InChIKey: WPOXAFXHRJYEIC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.95, ALogP 4.76, HBA 7, HBD 1, PSA 68.74, QED 0.57
Compound (SMILES): CCCCS(=O)(=O)NC(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: JRELQXXPAXDOSZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 459.64, ALogP 4.72, HBA 6, HBD 1, PSA 81.06, QED 0.48
Compound (SMILES): CCCN1C(=O)N2C[C@@H](C)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: OWEIZFWQMOUOHL-PIHIASKNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 357.46, ALogP 2.55, HBA 4, HBD 2, PSA 84.82, QED 0.87
Compound (SMILES): CC(C)Cc1cc(-c2ccc(Cn3ccnc3)cc2)c(-c2nn[nH]n2)s1
InChIKey: QMMKUICFNTWQCR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 364.48, ALogP 4.04, HBA 6, HBD 1, PSA 72.28, QED 0.56
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)NCc3ccccc3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: POAHYXZXLSZBDG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from GnRHR F272L mutant expressed in COS7 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 727.84, ALogP 8.16, HBA 7, HBD 2, PSA 88.37, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC3=NCCN3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: VLDSOJXTMRDIAY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR M24I mutant expressed in COS7 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 662.77, ALogP 6.21, HBA 9, HBD 2, PSA 83.66, QED 0.19
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CCCC)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: LTJMWCDMMKPNCW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.64, ALogP 5.22, HBA 7, HBD 1, PSA 90.29, QED 0.38
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1
InChIKey: BLXRKDXUWQFGAW-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E in presence of 100 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 202.22, ALogP 1.99, HBA 5, HBD 3, PSA 105.44, QED 0.65
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CCC)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: JFXIPXKPXNHKHR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 461.61, ALogP 4.83, HBA 7, HBD 1, PSA 90.29, QED 0.44
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(Cc2cccc(OC)c2)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: BECFIRDMFABPHG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 539.68, ALogP 5.47, HBA 8, HBD 1, PSA 99.52, QED 0.25
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(C)c(Br)c1
InChIKey: MCQVKUSFTJLOFU-IAGOWNOFSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 418.29, ALogP 3.77, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1[N+](=O)[O-]
InChIKey: IXYLIAXCCAHPJQ-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E in presence of 100 uM ATP
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): CCCCC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: WELAFDZBRULMPT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 459.64, ALogP 4.85, HBA 6, HBD 1, PSA 81.06, QED 0.47
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CCOC)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: LBMNAFHGVMWZLF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 477.61, ALogP 4.06, HBA 8, HBD 1, PSA 99.52, QED 0.42
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIKey: KNSDLOIIFWEGLS-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E in presence of 100 uM ATP
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): CCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: LPYXRTXXLKVWKJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 447.58, ALogP 4.29, HBA 7, HBD 1, PSA 90.29, QED 0.56
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: IEKPELSFCDOQBA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 469.61, ALogP 5.01, HBA 6, HBD 1, PSA 90.29, QED 0.42
Compound (SMILES): CC(C)COC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: UZDLZKANCYDPSR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 475.64, ALogP 4.93, HBA 7, HBD 1, PSA 90.29, QED 0.47
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCCC)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: GBEQXAUICOYZNL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.61, ALogP 5.16, HBA 6, HBD 1, PSA 90.29, QED 0.39
Compound (SMILES): COCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: OXUVMXIUUVNYJO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 477.61, ALogP 3.92, HBA 8, HBD 1, PSA 99.52, QED 0.44
Compound (SMILES): CCCCc1ccc(S(=O)(=O)NC(=O)OCC)c(-c2ccc(Cn3ccnc3)cc2)c1
InChIKey: HSUCPDJVRZPITM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.55, ALogP 4.38, HBA 6, HBD 1, PSA 90.29, QED 0.53
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc(O)c1
InChIKey: WELGNMVJTNYIRH-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E in presence of 100 uM ATP
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): CC(C)Cc1cc(-c2ccc(Cn3ccnc3)cc2)c(S(=O)(=O)NC(=O)OC(C)C)s1
InChIKey: LIBZHQJJLOPSQZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 461.61, ALogP 4.68, HBA 7, HBD 1, PSA 90.29, QED 0.53
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(OCCCC)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: LHBUCFUELOWNCW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 485.61, ALogP 4.99, HBA 7, HBD 1, PSA 99.52, QED 0.36
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using GST-CTD and gamma-32P-ATP as substrate incubated for 5 min by Differential scanning fluorimetry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): CC(C)Cc1cc(-c2ccc(Cn3ccnc3)cc2)c(S(=O)(=O)NC(=O)OC(C)(C)C)s1
InChIKey: QLRSKAAYDHYZTC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 475.64, ALogP 5.07, HBA 7, HBD 1, PSA 90.29, QED 0.52
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(OC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: RDLIGIFXVBIQGT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 471.58, ALogP 4.6, HBA 7, HBD 1, PSA 99.52, QED 0.43
Compound (SMILES): Oc1cc2c(cc1O)C1c3ccccc3CNC1CO2
InChIKey: QDUNOUQOKOYLCH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2-like receptor in porcine striata homogenate
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 269.3, ALogP 2.09, HBA 4, HBD 3, PSA 61.72, QED 0.64
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CO2
InChIKey: QDUNOUQOKOYLCH-MLGOLLRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2-like receptor in porcine striata homogenate
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.3, ALogP 2.09, HBA 4, HBD 3, PSA 61.72, QED 0.64
Compound (SMILES): CC(C)Cc1cc(-c2ccc(Cn3ccnc3)cc2)c(S(=O)(=O)NC(=O)OCCCC(F)(F)F)s1
InChIKey: XHNUQRWWXICBMG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 529.61, ALogP 5.62, HBA 7, HBD 1, PSA 90.29, QED 0.34
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3ccccc3CN[C@H]1CO2
InChIKey: QDUNOUQOKOYLCH-LRDDRELGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2-like receptor in porcine striata homogenate
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 269.3, ALogP 2.09, HBA 4, HBD 3, PSA 61.72, QED 0.64
Compound (SMILES): CCCCOCC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: LVOSHIKIHCLWMB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 489.66, ALogP 4.48, HBA 7, HBD 1, PSA 90.29, QED 0.38
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1CO
InChIKey: LOTUARPYXHNGEY-BUHFOSPRSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E in presence of 100 uM ATP
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 232.25, ALogP 1.48, HBA 6, HBD 4, PSA 125.67, QED 0.6
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: QMKDXFGVHANNCT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 474.65, ALogP 4.65, HBA 6, HBD 2, PSA 93.09, QED 0.42
Compound (SMILES): CCCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: UOQYIXROQIKTLQ-JYMLRBTQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM-241385 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 371.49, ALogP 2.94, HBA 4, HBD 2, PSA 84.82, QED 0.85
Compound (SMILES): CCCCS(=O)(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: NCVDBSQABWZGGA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 495.69, ALogP 4.27, HBA 7, HBD 1, PSA 98.13, QED 0.43
Compound (SMILES): CCCCN(C)C(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: SKCSOCOANFPLDY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.68, ALogP 4.99, HBA 6, HBD 1, PSA 84.3, QED 0.44
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: ULGKOBWVPCWKOE-BGYRXZFFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 388.47, ALogP 2.38, HBA 6, HBD 2, PSA 109.98, QED 0.79
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)NCCN(C)C)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: VUNOGVXKRYEQTC-PSWAGMNNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 458.61, ALogP 1.98, HBA 7, HBD 2, PSA 105.02, QED 0.6
Compound (SMILES): CCCn1c(=O)c2nc(C34CC5CC(C3)C(C5)C4)[nH]c2n(CCC)c1=O
InChIKey: IDHJABAMUQNMKF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 356.47, ALogP 2.78, HBA 5, HBD 1, PSA 72.68, QED 0.9
Compound (SMILES): Cc1cc(CSC(=N)NC(=N)N)c(C)cc1CSC(=N)NC(=N)N
InChIKey: UQMGTQSCMRRWFV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 366.52, ALogP 1.61, HBA 6, HBD 8, PSA 171.5, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)NCC(=O)OC)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: ZAPNHSIRIXRZCP-ZRZAMGCNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 459.55, ALogP 1.59, HBA 8, HBD 2, PSA 128.08, QED 0.58
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)NCC(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: CSJZKKRAYVYQCY-SZPZYZBQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.52, ALogP 1.5, HBA 7, HBD 3, PSA 139.08, QED 0.56
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)N(C)CC(=O)OC)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: BBAIDTHZIBWSIU-PSWAGMNNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 473.57, ALogP 1.93, HBA 8, HBD 1, PSA 119.29, QED 0.59
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)NCCC(=O)OC)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: GTUOMXJRILRSTH-PSWAGMNNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 473.57, ALogP 1.98, HBA 8, HBD 2, PSA 128.08, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc([C@H]3CC[C@H](CO)CC3)[nH]c2n(CCC)c1=O
InChIKey: HHQNZNMFDUUTOQ-JOCQHMNTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 348.45, ALogP 1.97, HBA 6, HBD 2, PSA 92.91, QED 0.83
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)N5CCC(C(=O)O)CC5)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: RZGMWSOSODPDDA-WMPKNSHKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 499.61, ALogP 2.62, HBA 7, HBD 2, PSA 130.29, QED 0.6
Compound (SMILES): N=C(N)NC(=N)SCc1ccc([N+](=O)[O-])cc1
InChIKey: BKRSGWMDAVNEAP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity to Escherichia coli DHFR:NADPH complex expressed in Escherichia coli BL21 (DE3) rosetta cells
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 253.29, ALogP 1.25, HBA 5, HBD 4, PSA 128.89, QED 0.28
Compound (SMILES): CCCn1c(=O)c2nc([C@H]3CC[C@H](COCc4ccccc4)CC3)[nH]c2n(CCC)c1=O
InChIKey: LIHIDLZRLXNKCU-MXVIHJGJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 438.57, ALogP 4.2, HBA 6, HBD 1, PSA 81.91, QED 0.54
Compound (SMILES): CCCN1C(=O)N2C[C@@H](C(C)C)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: WREHUVWNPSWCPW-YJPTXTSQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM-241385 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 385.51, ALogP 3.18, HBA 4, HBD 2, PSA 84.82, QED 0.83
Compound (SMILES): CCCCNC(=O)[C@H]1CC[C@H](c2nc3c(=O)n(CCC)c(=O)n(CCC)c3[nH]2)CC1
InChIKey: VNIAELPLZNPYDE-WKILWMFISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 417.55, ALogP 2.9, HBA 6, HBD 2, PSA 101.78, QED 0.61
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)OC)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: UOSPNRSEBOMLKH-OYRHEFFESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 402.5, ALogP 2.47, HBA 7, HBD 1, PSA 98.98, QED 0.75
Compound (SMILES): CCCn1c(=O)c2nc([C@H]3CC[C@H](C(=O)NCCN(C)C)CC3)[nH]c2n(CCC)c1=O
InChIKey: TXELAPVVYAWXKZ-WKILWMFISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 432.57, ALogP 1.66, HBA 7, HBD 2, PSA 105.02, QED 0.63
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](CO)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: VXNGWYZIFXWTDN-BGYRXZFFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 374.49, ALogP 2.29, HBA 6, HBD 2, PSA 92.91, QED 0.81
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C=O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: SQUUDKCIIGURPO-BGYRXZFFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 372.47, ALogP 2.5, HBA 6, HBD 1, PSA 89.75, QED 0.79
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](/C=C/C(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: VPQZQQILWCCMPS-UYGKQXMSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 414.51, ALogP 2.94, HBA 6, HBD 2, PSA 109.98, QED 0.68
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: ZWTVVWUOTJRXKM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to rat adenosine A1 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 416.52, ALogP 3.16, HBA 6, HBD 2, PSA 109.98, QED 0.69
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](CCC(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: ZWTVVWUOTJRXKM-HZCBDIJESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 416.52, ALogP 3.16, HBA 6, HBD 2, PSA 109.98, QED 0.69
Compound (SMILES): CCCn1c(=O)c2nc(C34CCC(O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: JMEHHVKPUQMNOZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 360.46, ALogP 2.04, HBA 6, HBD 2, PSA 92.91, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc([C@H]3CC[C@H](NC(=O)OCc4ccccc4)CC3)[nH]c2n(CCC)c1=O
InChIKey: GNKVWLPYAHCCPN-WGSAOQKQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 467.57, ALogP 3.66, HBA 7, HBD 2, PSA 111.01, QED 0.53
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](CC(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: YCUDIPUBZROMDV-OYRHEFFESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM-241385 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.5, ALogP 2.77, HBA 6, HBD 2, PSA 109.98, QED 0.74
Compound (SMILES): CCCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc21
InChIKey: UFPMVCAGTVEGMT-CGDGTSQQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 427.55, ALogP 4.06, HBA 4, HBD 2, PSA 101.89, QED 0.68
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](CCCC(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: BGGPFCJYYBWGTM-YHBQERECSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CPX from rat brain cortex adenosine A1 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.55, ALogP 3.55, HBA 6, HBD 2, PSA 109.98, QED 0.63
Compound (SMILES): CCCN1C(=O)N2C[C@@H](C(C)C)N=C2c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc21
InChIKey: SYGGDNIWKSBCDC-JEACLXLTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 441.58, ALogP 4.3, HBA 4, HBD 2, PSA 101.89, QED 0.66
Compound (SMILES): CCCn1c(=O)c2nc([C@H]3CC4C[C@@H]3[C@H]3O[C@@H]43)[nH]c2n(CCC)c1=O
InChIKey: OQCJPFYWFGUHIN-KAELQNTISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 344.42, ALogP 1.6, HBA 6, HBD 1, PSA 85.21, QED 0.83
Compound (SMILES): CCCc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NHAYKDHIHBRAHL-QCNRFFRDSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.22, ALogP -1.55, HBA 12, HBD 7, PSA 264.37, QED 0.17
Compound (SMILES): CCCc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]3OP(=O)(O)O[C@H]32)c(=O)[nH]1
InChIKey: TVHZXCKQSILXQE-QCNRFFRDSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.19, ALogP -0.39, HBA 13, HBD 6, PSA 279.67, QED 0.19
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: KHWJVDNWRQSROE-FERBBOLQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expressed in CHO cells
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 399.49, ALogP 3.39, HBA 6, HBD 1, PSA 58.18, QED 0.69
Compound (SMILES): COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)CCCC2.Cl
InChIKey: KGWXTAUOHMLWSB-LMOVPXPDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expressed in CHO cells
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 369.46, ALogP 3.38, HBA 5, HBD 1, PSA 48.95, QED 0.76
Compound (SMILES): CN1CCN(Cc2ccc3cc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)ccc3n2)CC1
InChIKey: YLNMKOAPZKIZAU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against hERG by patch-clamp assay
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 502.04, ALogP 5.06, HBA 7, HBD 0, PSA 54.26, QED 0.34
Compound (SMILES): COc1ccc2c(c1OCCNC[C@@H]1COc3ccccc3O1)CCCC2.Cl
InChIKey: KGWXTAUOHMLWSB-UNTBIKODSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expressed in CHO cells
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 369.46, ALogP 3.38, HBA 5, HBD 1, PSA 48.95, QED 0.76
Compound (SMILES): CC(=O)SCc1ccc(-c2cccnc2)o1
InChIKey: RZXSREPAAUXUKM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 233.29, ALogP 3.12, HBA 4, HBD 0, PSA 43.1, QED 0.82
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: BMJOHSBBMARQHC-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.23, ALogP -1.25, HBA 10, HBD 6, PSA 200.77, QED 0.24
Compound (SMILES): SCc1ccc(-c2cccnc2)o1
InChIKey: GLMNDKCXHHOKIQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 191.25, ALogP 2.77, HBA 3, HBD 1, PSA 26.03, QED 0.74
Compound (SMILES): CSCc1ccc(-c2cccnc2)o1
InChIKey: QSLAHFFHHYZNQL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 205.28, ALogP 3.2, HBA 3, HBD 0, PSA 26.03, QED 0.77
Compound (SMILES): COc1cccc(-c2ccccc2)c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: AFUDWLGGLABPSJ-FYZYNONXSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expressed in CHO cells
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)[C@H](F)c3ccccc3)C4)cc2)CC1
InChIKey: NYMXQEKCEGCXNT-JOCHJYFZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 462.53, ALogP 2.97, HBA 5, HBD 2, PSA 84.57, QED 0.61
Compound (SMILES): c1cncc(-c2ccc(C3SCCS3)o2)c1
InChIKey: UITMTMQMFFBLFB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 249.36, ALogP 3.82, HBA 4, HBD 0, PSA 26.03, QED 0.81
Compound (SMILES): NCc1ccc(-c2ccccc2)o1
InChIKey: HQHHWOJYOUTZHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 173.21, ALogP 2.41, HBA 2, HBD 1, PSA 39.16, QED 0.76
Compound (SMILES): O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O)c1ccccc1
InChIKey: SEUHNFHNNANEAJ-DTZQCDIJSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 522.3, ALogP -1.26, HBA 12, HBD 5, PSA 224.05, QED 0.19
Compound (SMILES): COc1ccc(/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: TVQUCCIFVFNBAV-NSCUHMNNSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition Assay: The actual target(s) whereby the most active substituted trans-stilbenes inhibit the TNFα-induced activation of NF-κB remains to be identified. Resveratrol has been shown to suppress the TNF-induced phosphorylation and nuclear translocation of the p65 subunit of NF-κB.38 Both IKKα and IKKβ are able to catalyze the phosphorylation of p65, although through different signaling pathways,39 and are potential targets. Likewise, one or more of the kinases that activate IKK by phosphorylation, in response to TNFα or to the numerous other activators of NF-κB,35 may be the targets.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 242.27, ALogP 3.28, HBA 3, HBD 2, PSA 49.69, QED 0.64
Compound (SMILES): COc1ccc(/C=C/c2cccc(OC)c2)cc1
InChIKey: PMVLDTCOUSZSHN-VOTSOKGWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of intracellular calcium level
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 240.3, ALogP 3.87, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): COc1ccc(-c2ccccc2)cc1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: JHHAAVCPJVMVLF-BDQAORGHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expressed in CHO cells
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)[C@H](O)c3ccccc3)C4)cc2)CC1
InChIKey: KGHHVSJZWGWWDG-JOCHJYFZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 460.54, ALogP 1.99, HBA 6, HBD 3, PSA 104.8, QED 0.54
Compound (SMILES): NCc1ccc(-c2ccccc2)s1
InChIKey: PKRPFYKLLXGKDE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: Ki = 95500 nM (pChEMBL 4.019999980926514)
Descriptors: MW 189.28, ALogP 2.87, HBA 2, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): Cc1cscc1-c1ccccc1
InChIKey: WHBGQMUVLIUNQW-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 174.27, ALogP 3.72, HBA 1, HBD 0, PSA 0, QED 0.62
Compound (SMILES): c1ccc(-c2ccsc2)cc1
InChIKey: ZDQZVKVIYAPRON-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 160.24, ALogP 3.42, HBA 1, HBD 0, PSA 0, QED 0.6
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Br
InChIKey: LEODOYNQKMXKRC-UAKXSSHOSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 483.06, ALogP -1.86, HBA 10, HBD 6, PSA 217.84, QED 0.25
Compound (SMILES): COc1cc(-c2ccccc2)ccc1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: ZHJBQCNJMQLLPC-BDQAORGHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expressed in CHO cells
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): Cc1csc(-c2cccnc2)n1
InChIKey: MOUXQYCTQDNCAQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: Ki = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 176.24, ALogP 2.51, HBA 3, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): c1cncc(-c2cc[nH]n2)c1
InChIKey: JJLMOUMOJSUSSX-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human CYP2E1
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 145.17, ALogP 1.47, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): NCCCc1cccnc1
InChIKey: CORPZWBVJRCLMW-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 136.2, ALogP 0.97, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): Cc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: AZLXOEYOOFJHLI-ZOQUXTDFSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.19, ALogP -2.31, HBA 10, HBD 6, PSA 217.84, QED 0.27
Compound (SMILES): COc1ccc(/C=C/c2ccccc2F)cc1
InChIKey: ILVFNAZMSMNXJG-RMKNXTFCSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition Assay: The actual target(s) whereby the most active substituted trans-stilbenes inhibit the TNFα-induced activation of NF-κB remains to be identified. Resveratrol has been shown to suppress the TNF-induced phosphorylation and nuclear translocation of the p65 subunit of NF-κB.38 Both IKKα and IKKβ are able to catalyze the phosphorylation of p65, although through different signaling pathways,39 and are potential targets. Likewise, one or more of the kinases that activate IKK by phosphorylation, in response to TNFα or to the numerous other activators of NF-κB,35 may be the targets.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 228.27, ALogP 4, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: BXAUNYRCMJYSAD-BOXHHOBZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expressed in CHO cells
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 419.52, ALogP 4.54, HBA 5, HBD 1, PSA 48.95, QED 0.57
Compound (SMILES): C[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: CAQRLZFEWBTCCO-GOSISDBHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 458.57, ALogP 3.06, HBA 5, HBD 2, PSA 84.57, QED 0.61
Compound (SMILES): NCc1cc(-c2cccnc2)n[nH]1
InChIKey: OTHCSWRZZBYQIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 174.21, ALogP 0.93, HBA 3, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): NCc1cc(-c2cccnc2)no1
InChIKey: HQTBIZDUNOAXTD-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition Assay: To gain insight into the selectivity of the synthetic compounds for inhibition of other CYPs, we examined the major CYPs present in human liver. Prior to these studies we showed that the nicotine analogs were quite metabolically stable in the presence of mouse or rat or human liver microsomes (i.e., T1/2>60 mins). That the nicotine analogs showed low or no inhibitory activity against other CYPs suggests that the inhibitors examined selectively inhibited CYP2A6. A typical incubation mixture (final volume 0.25 mL) contained 50 mM Tris or KPhos buffer (pH 7.5), 0.5 mM NADP+, 2.0 mM G6P, 1 U of G6P dehydrogenase and 0.6 mg DETAPAC and the inhibitor was added last to minimize interaction with the protein. After mixing on ice, the reaction was initiated by the addition of substrate and incubated at 37Â° C. with shaking in air. Organic extracts were analyzed by fluorescence (for fluorometric substrates) or injected onto a Hitachi L-7100 system equipped with a Hitachi L-7400 UV detector.
Measurement: IC50 = 67400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 175.19, ALogP 1.2, HBA 4, HBD 1, PSA 64.94, QED 0.74
Compound (SMILES): O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2OP(=O)(O)O)c1=O)c1ccccc1
InChIKey: QTOAFQFXYVDFKV-DTZQCDIJSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 682.25, ALogP -1.03, HBA 15, HBD 7, PSA 317.11, QED 0.1
Compound (SMILES): CCCc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: LNRVNOYVTJQVGH-QCNRFFRDSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.24, ALogP -1.67, HBA 10, HBD 6, PSA 217.84, QED 0.25
Compound (SMILES): COc1ccc(/C=C/c2cccc(F)c2)cc1
InChIKey: DDBIHJHDKFEUKQ-AATRIKPKSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition Assay: The actual target(s) whereby the most active substituted trans-stilbenes inhibit the TNFα-induced activation of NF-κB remains to be identified. Resveratrol has been shown to suppress the TNF-induced phosphorylation and nuclear translocation of the p65 subunit of NF-κB.38 Both IKKα and IKKβ are able to catalyze the phosphorylation of p65, although through different signaling pathways,39 and are potential targets. Likewise, one or more of the kinases that activate IKK by phosphorylation, in response to TNFα or to the numerous other activators of NF-κB,35 may be the targets.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 228.27, ALogP 4, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): COc1ccc(/C=C/c2ccccc2Cl)cc1
InChIKey: GOKXXIMRVFUOIB-RMKNXTFCSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition Assay: The actual target(s) whereby the most active substituted trans-stilbenes inhibit the TNFα-induced activation of NF-κB remains to be identified. Resveratrol has been shown to suppress the TNF-induced phosphorylation and nuclear translocation of the p65 subunit of NF-κB.38 Both IKKα and IKKβ are able to catalyze the phosphorylation of p65, although through different signaling pathways,39 and are potential targets. Likewise, one or more of the kinases that activate IKK by phosphorylation, in response to TNFα or to the numerous other activators of NF-κB,35 may be the targets.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 244.72, ALogP 4.52, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC1=O
InChIKey: CXNVASKCTNQIAR-WTKIFITDSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Activity at human MOTR expressed in CHO cells assessed as inhibition of motilin-induced calcium release
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 536.67, ALogP 2.54, HBA 6, HBD 5, PSA 128.79, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccc(F)cc2)cc1)NC1(C(=O)NCCc2c[nH]c3ccc(F)cc23)CCNCC1
InChIKey: YHSGYGVVJOFKMR-LFYBBSHMSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of SIRT1
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 558.63, ALogP 4.64, HBA 4, HBD 4, PSA 95.25, QED 0.21
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: OEUXFECIJDETRF-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.25, ALogP -1.37, HBA 8, HBD 5, PSA 154.24, QED 0.33
Compound (SMILES): C[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: CAQRLZFEWBTCCO-SFHVURJKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.57, ALogP 3.06, HBA 5, HBD 2, PSA 84.57, QED 0.61
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: KHYOUGAATNYCAZ-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 500.21, ALogP -1.13, HBA 12, HBD 7, PSA 247.3, QED 0.16
Compound (SMILES): Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O
InChIKey: KZSHODFDDQCIMT-ZOQUXTDFSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.21, ALogP -2.72, HBA 9, HBD 4, PSA 160.45, QED 0.43
Compound (SMILES): CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-QHCPKHFHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O
InChIKey: JHGDTDPUVDFPIL-ZOQUXTDFSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 498.17, ALogP -2.49, HBA 13, HBD 6, PSA 253.51, QED 0.2
Compound (SMILES): O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O)c1ccccc1
InChIKey: BVOHBCXZDSIVFU-DTZQCDIJSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.32, ALogP -1.38, HBA 10, HBD 4, PSA 177.52, QED 0.3
Compound (SMILES): COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1OC.[I-]
InChIKey: SANXPMGEBDLSJX-FERBBOLQSA-M
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 372.49, ALogP 3.64, HBA 4, HBD 0, PSA 36.92, QED 0.73
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: KAHMEWANVDFFCQ-UQKRIMTDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expressed in CHO cells
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): COc1cccc(-c2ccccc2)c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: AFUDWLGGLABPSJ-FSRHSHDFSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1B receptor expressed in CHO cells
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O)c1ccccc1
InChIKey: BTNPGBJHKRUBLX-DTZQCDIJSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 602.28, ALogP -1.14, HBA 14, HBD 6, PSA 270.58, QED 0.13
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Br
InChIKey: IDPVUMJNEZFMNU-UAKXSSHOSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.08, ALogP -1.97, HBA 8, HBD 5, PSA 171.31, QED 0.36