lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCS(=O)(=O)CC4)cc32)CC1
InChIKey: KXBVAEYOASHXNT-QUPDYRNUSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 569.7, ALogP 3.34, HBA 6, HBD 2, PSA 116.63, QED 0.47
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(Cn4cncn4)cc32)CC1
InChIKey: BYWLRPDLDOTCCY-GRGXKFILSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 503.58, ALogP 3.75, HBA 6, HBD 2, PSA 109.96, QED 0.42
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCNCC4)cc32)CC1
InChIKey: MXTFYVDIIASLIO-QUPDYRNUSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 520.65, ALogP 3.51, HBA 5, HBD 3, PSA 94.52, QED 0.46
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCNC(=O)C4)cc32)CC1
InChIKey: UJMIGAWOYMIDQE-DKXQDJALSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 534.64, ALogP 3.04, HBA 5, HBD 3, PSA 111.59, QED 0.45
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCC(CN)CC4)cc32)CC1
InChIKey: RMDOYHQZXZGJME-OGLKEZPNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 548.71, ALogP 4.28, HBA 5, HBD 3, PSA 108.51, QED 0.41
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCCCC4C(=O)O)cc32)CC1
InChIKey: YPQNZRUJRKDKHB-GKEUUDCFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 563.67, ALogP 4.54, HBA 5, HBD 3, PSA 119.79, QED 0.39
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(Oc4ccccn4)cc32)CC1
InChIKey: NPRWDLGUIXCJGQ-GRGXKFILSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 515.59, ALogP 5.29, HBA 5, HBD 2, PSA 101.37, QED 0.36
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC)COC(=O)NCCCCCCCC
InChIKey: VCRQGHDHSLGWGD-NXVVXOECSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 525.82, ALogP 8.67, HBA 5, HBD 1, PSA 73.86, QED 0.07
Compound (SMILES): CCCCCCCC(=O)OC(CNC(=O)ON=C1CCCCC1)COC
InChIKey: BYPGDUUSQQVZCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 370.49, ALogP 3.95, HBA 6, HBD 1, PSA 86.22, QED 0.24
Compound (SMILES): COc1cc2c(cc1O)CCN(CCc1ccc(Cl)cc1)C2
InChIKey: NSADJCFDAIMHMX-UHFFFAOYSA-N
Target: 7-dehydrocholesterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBM7
Assay: Inhibition of 7-dehydroxycholesterol reductase-mediated cholesterol biosynthesis in human HL60 cells assessed as inhibition of 2-[13C]acetate after 24 hrs GC/MS analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 317.82, ALogP 3.66, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1cccc(CCN2CCc3cc(O)c(OC)cc3C2)c1
InChIKey: XYHOSURPOZRNRC-UHFFFAOYSA-N
Target: 7-dehydrocholesterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBM7
Assay: Inhibition of 7-dehydroxycholesterol reductase-mediated cholesterol biosynthesis in human HL60 cells assessed as inhibition of 2-[13C]acetate after 24 hrs GC/MS analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 313.4, ALogP 3.01, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): COc1cc2c(cc1O)CCN(CCc1ccc(OC)c(OC)c1)C2
InChIKey: FQPVSFOVECLZPH-UHFFFAOYSA-N
Target: 7-dehydrocholesterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBM7
Assay: Inhibition of 7-dehydroxycholesterol reductase-mediated cholesterol biosynthesis in human HL60 cells assessed as inhibition of 2-[13C]acetate after 24 hrs GC/MS analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 343.42, ALogP 3.02, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): Cc1nc(N(C)C)nc(CCCCCCCCCCO)c1O
InChIKey: VFFBEOUFULTFSB-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition Assay: Beef heart mitochondria were obtained by a large-scale procedure. Inverted submitochondrial particles (SMP) were prepared by the method of Matsuno-Yagi and Hatefi (J. Biol. Chem. 260 (1985), p. 14424), and stored in a buffer containing 0.25 M sucrose and 10 mM Tris-HCl (pH 7.4) at −80° C. Inhibitory effects of compounds on bovine heart mitochondrial complex (I, III, IV) were evaluated. Maximal dimethyl sulfoxide concentration never exceeded 2% and had no influence on the control enzymatic activity. Beef heart SMP were diluted to 0.5 mg/mL. The enzymatic activities were assayed at 30° C. and monitored spectrophotometrically with a Beckman Coulter DU-530 (340 nm, c=6.22 mM−1 cm−1). NADH oxidase activity was determined in a reaction medium (2.5 mL) containing 50 mM Hepes, pH 7.5, containing 5 mM MgCl2. The final mitochondrial protein concentration was 30 μg.
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 309.45, ALogP 3.21, HBA 5, HBD 2, PSA 69.48, QED 0.61
Compound (SMILES): COc1cccc(-c2nc(N3CCC(C(=O)O)CC3)cc3cccnc23)c1
InChIKey: LBZYVKXXXHZJAJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D-mediated [3H]CAMP hydrolysis after 30 to 60 mins by scintillation proximity assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 363.42, ALogP 3.61, HBA 5, HBD 1, PSA 75.55, QED 0.76
Compound (SMILES): O=C(O)C1CCN(c2cc3cccnc3c(-c3cccc(OC(F)(F)F)c3)n2)CC1
InChIKey: NWFVGBIXGVRSLW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D-mediated [3H]CAMP hydrolysis after 30 to 60 mins by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 417.39, ALogP 4.5, HBA 5, HBD 1, PSA 75.55, QED 0.67
Compound (SMILES): O=C(O)C1CCN(c2cc3cccnc3c(-c3cccc(F)c3)n2)CC1
InChIKey: XCXUHQBEIHEAHQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D-mediated [3H]CAMP hydrolysis after 30 to 60 mins by scintillation proximity assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 351.38, ALogP 3.74, HBA 4, HBD 1, PSA 66.32, QED 0.78
Compound (SMILES): O=C(O)C1CCN(c2cc3cccnc3c(-c3cccc(Cl)c3)n2)CC1
InChIKey: RXBMPEMJBXRGAW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D-mediated [3H]CAMP hydrolysis after 30 to 60 mins by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 367.84, ALogP 4.25, HBA 4, HBD 1, PSA 66.32, QED 0.75
Compound (SMILES): N#Cc1cccc(-c2nc(N3CCC(C(=O)O)CC3)cc3cccnc23)c1
InChIKey: IJALVDBOEUTVBN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D-mediated [3H]CAMP hydrolysis after 30 to 60 mins by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 358.4, ALogP 3.47, HBA 5, HBD 1, PSA 90.11, QED 0.77
Compound (SMILES): CSc1cccc(-c2nc(N3CCC(C(=O)O)CC3)cc3cccnc23)c1
InChIKey: XQWNWCKWMIKDMT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D-mediated [3H]CAMP hydrolysis after 30 to 60 mins by scintillation proximity assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 379.49, ALogP 4.32, HBA 5, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): COc1cccc(-c2nc([C@H]3CC[C@H](C(=O)O)CC3)cc3cccnc23)c1
InChIKey: LGRMMJXKINGJFV-SHTZXODSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D-mediated [3H]CAMP hydrolysis after 30 to 60 mins by scintillation proximity assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 362.43, ALogP 4.66, HBA 4, HBD 1, PSA 72.31, QED 0.73
Compound (SMILES): O=C(O)[C@H]1CC[C@H](c2cc3cccnc3c(-c3cccc(OC(F)(F)F)c3)n2)CC1
InChIKey: KQTBOQXYPPPCCB-HDJSIYSDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D-mediated [3H]CAMP hydrolysis after 30 to 60 mins by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 416.4, ALogP 5.55, HBA 4, HBD 1, PSA 72.31, QED 0.6
Compound (SMILES): O=C(O)[C@H]1CC[C@H](c2cc3cccnc3c(-c3cccc(F)c3)n2)CC1
InChIKey: XWVBOPKUSVZZPJ-HDJSIYSDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D-mediated [3H]CAMP hydrolysis after 30 to 60 mins by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 350.39, ALogP 4.79, HBA 3, HBD 1, PSA 63.08, QED 0.74
Compound (SMILES): N#Cc1cccc(-c2nc([C@H]3CC[C@H](C(=O)O)CC3)cc3cccnc23)c1
InChIKey: TWWNJXWEOLLKJT-WKILWMFISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D-mediated [3H]CAMP hydrolysis after 30 to 60 mins by scintillation proximity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 357.41, ALogP 4.53, HBA 4, HBD 1, PSA 86.87, QED 0.74
Compound (SMILES): CSc1cccc(-c2nc([C@H]3CC[C@H](C(=O)O)CC3)cc3cccnc23)c1
InChIKey: YUSMVVYYGMJNLB-SHTZXODSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D-mediated [3H]CAMP hydrolysis after 30 to 60 mins by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 378.5, ALogP 5.38, HBA 4, HBD 1, PSA 63.08, QED 0.62
Compound (SMILES): OC[C@H]1O[C@]2(OCc3ccc(Cc4ccc(O)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CYIYNLQYVJAVFD-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent [14C]methyl-alpha-D-glucopyranoside uptake after 45 mins
Measurement: IC50 = 4987 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.39, ALogP 0.14, HBA 7, HBD 5, PSA 119.61, QED 0.52
Compound (SMILES): OC[C@H]1O[C@]2(OCc3ccc(Cc4ccc(F)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZHSQCWICOOMBIT-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent [14C]methyl-alpha-D-glucopyranoside uptake after 45 mins
Measurement: IC50 = 18697 nM (pChEMBL 4.730000019073486)
Descriptors: MW 376.38, ALogP 0.57, HBA 6, HBD 4, PSA 99.38, QED 0.63
Compound (SMILES): OC[C@H]1O[C@]2(OCc3ccc(Cc4ccc(Cl)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LWEBDPRMODJQDU-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent [14C]methyl-alpha-D-glucopyranoside uptake after 45 mins
Measurement: IC50 = 6281 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.83, ALogP 1.09, HBA 6, HBD 4, PSA 99.38, QED 0.62
Compound (SMILES): N#Cc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: SXDBPOMGXXFOGD-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent [14C]methyl-alpha-D-glucopyranoside uptake after 45 mins
Measurement: IC50 = 81487 nM (pChEMBL 4.090000152587891)
Descriptors: MW 383.4, ALogP 0.31, HBA 7, HBD 4, PSA 123.17, QED 0.6
Compound (SMILES): OC[C@H]1O[C@]2(OCc3ccc(Cc4ccc(C(F)(F)F)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IBYQFLWODSDFFV-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent [14C]methyl-alpha-D-glucopyranoside uptake after 45 mins
Measurement: IC50 = 24146 nM (pChEMBL 4.619999885559082)
Descriptors: MW 426.39, ALogP 1.45, HBA 6, HBD 4, PSA 99.38, QED 0.59
Compound (SMILES): OC[C@H]1O[C@]2(OCc3ccc(Cc4ccc(OC(F)(F)F)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZAJSKJDACDMDIQ-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent [14C]methyl-alpha-D-glucopyranoside uptake after 45 mins
Measurement: IC50 = 28918 nM (pChEMBL 4.539999961853027)
Descriptors: MW 442.39, ALogP 1.33, HBA 7, HBD 4, PSA 108.61, QED 0.57
Compound (SMILES): CSc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: SMSYMBGFHWSOBT-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent [14C]methyl-alpha-D-glucopyranoside uptake after 45 mins
Measurement: IC50 = 5902 nM (pChEMBL 5.230000019073486)
Descriptors: MW 404.48, ALogP 1.16, HBA 7, HBD 4, PSA 99.38, QED 0.57
Compound (SMILES): CCc1ccc(Cc2cc3c(cc2C)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: JHKSPZOUIZILMD-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent [14C]methyl-alpha-D-glucopyranoside uptake after 45 mins
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 400.47, ALogP 1.31, HBA 6, HBD 4, PSA 99.38, QED 0.62
Compound (SMILES): C#Cc1cc2c(cc1Cc1ccc(CC)cc1)[C@]1(OC2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: LXQJVHGIPULTAO-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent [14C]methyl-alpha-D-glucopyranoside uptake after 45 mins
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.47, ALogP 0.98, HBA 6, HBD 4, PSA 99.38, QED 0.56
Compound (SMILES): CCc1ccc(Cc2cc3c(cc2-c2ccccc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: JNGSGYAKBOZRDI-DFLSAPQXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent [14C]methyl-alpha-D-glucopyranoside uptake after 45 mins
Measurement: IC50 = 5132 nM (pChEMBL 5.289999961853027)
Descriptors: MW 462.54, ALogP 2.66, HBA 6, HBD 4, PSA 99.38, QED 0.47
Compound (SMILES): COc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: YCXFTBIFSDBEDV-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent [14C]methyl-alpha-D-glucopyranoside uptake after 45 mins
Measurement: IC50 = 8482 nM (pChEMBL 5.070000171661377)
Descriptors: MW 388.42, ALogP 0.44, HBA 7, HBD 4, PSA 108.61, QED 0.6
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc54)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: XDYDUNBHHKDDHX-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1002.23
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc54)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: XMQRMHFGZZHFOU-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1101.36
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)N4CCN(CCC(=O)NC5CCCN(C(=O)c6ccc(NC(=O)c7ccccc7-c7ccccc7)cc6)c6ccccc65)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: IBBDZWKITSVGEW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1142.41
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCOCCOCCOCCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc54)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: SDSVZRBQCYMWED-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1205.47
Compound (SMILES): C/C=C(/C=O)[C@@H](CC=O)CC(=O)OCCc1ccc(O)cc1
InChIKey: VPOVFCBNUOUZGG-VAKDEWRISA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET phosphorylation (unknown origin) after 1 hr by Z'-LYTE kinase assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 304.34, ALogP 2.22, HBA 5, HBD 1, PSA 80.67, QED 0.43
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCN(CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)Cc3ccccc3)cc2)oc2ccccc12
InChIKey: FRRRKBQKGOFFAY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Competitive inhibition of P-gp overexpressed in human MDA435/LCC6MDR cells assessed as accumulation of doxorubicin by Lineweaver-Burk plot analysis
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 723.82, ALogP 8.23, HBA 9, HBD 0, PSA 100.58, QED 0.08
Compound (SMILES): CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](C)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(C)SS3
InChIKey: PVVLIIZIQXDFSP-PNVYSBBASA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Inhibition of SUV39H1
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 664.86, ALogP 3.39, HBA 10, HBD 2, PSA 105.3, QED 0.44
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCI)CCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: NJFZSFILXMRKRL-YRGUDCOPSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 expressed in Escherichia coli BL21 (DE3) using [3H]-SAM as substrate preincubated for 10 mins before substrate addition measured after 30 mins by scintillation counter
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.37, ALogP -0.58, HBA 11, HBD 5, PSA 171.88, QED 0.18
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC)COC(=O)NCCCCCCCC
InChIKey: XKQACGFXJHLDRU-SYNYMFHXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 547.82, ALogP 8.78, HBA 5, HBD 1, PSA 73.86, QED 0.07
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC(CNC(=O)ON=C1CCCCC1)COC
InChIKey: DUEITPGAHXUNMO-KHPPLWFESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 508.74, ALogP 7.63, HBA 6, HBD 1, PSA 86.22, QED 0.06
Compound (SMILES): CCCCCCCCNC(=O)OCC(COC)OC(=O)NCCCCCCCC
InChIKey: VMVPSAHSESRTIT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 416.6, ALogP 5.17, HBA 5, HBD 2, PSA 85.89, QED 0.28
Compound (SMILES): COCC(CNC(=O)ON=C1CCCCC1)OC(=O)CCCc1ccc(-c2ccccc2)cc1
InChIKey: YPTNMHFKGAYWHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 466.58, ALogP 5.28, HBA 6, HBD 1, PSA 86.22, QED 0.28
Compound (SMILES): CCCCCCCCOC(=O)NCC(COC)OC(=O)CCCCCCC
InChIKey: UTXGXXFGJDAVKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.56, ALogP 4.99, HBA 5, HBD 1, PSA 73.86, QED 0.26
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC(CNC(=O)OCCCCCCCC)COC
InChIKey: WVYQOOYXUWCESK-NXVVXOECSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 525.82, ALogP 8.67, HBA 5, HBD 1, PSA 73.86, QED 0.07
Compound (SMILES): CCCCCCCC(=O)NCC(COC)OC(=O)CCCCCCC
InChIKey: DRJWOCXPYWNJEP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.54, ALogP 4.38, HBA 4, HBD 1, PSA 64.63, QED 0.31
Compound (SMILES): COCC(COC(=O)CCCc1ccc(-c2ccccc2)cc1)OC(=O)CCCc1ccc(-c2ccccc2)cc1
InChIKey: NKXBYIAFZGBKMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 550.7, ALogP 7.47, HBA 5, HBD 0, PSA 61.83, QED 0.14
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC(CNC(=O)CCCCCCC)COC
InChIKey: AQYBJBONZWDDJB-PFONDFGASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.79, ALogP 8.06, HBA 4, HBD 1, PSA 64.63, QED 0.07
Compound (SMILES): CCCCCCCCNC(=O)OCC(OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIKey: FAQROORDHIPZBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 485.74
Compound (SMILES): COCC(CNC(=O)CCCc1ccc(-c2ccccc2)cc1)OC(=O)CCCc1ccc(-c2ccccc2)cc1
InChIKey: RGQPOAHPHJPXGS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 549.71, ALogP 7.04, HBA 4, HBD 1, PSA 64.63, QED 0.16
Compound (SMILES): CCCCCCCCNC(=O)OCC(COC)OC(=O)CCCCCCC
InChIKey: YLIJKRAITGVXRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.56, ALogP 4.99, HBA 5, HBD 1, PSA 73.86, QED 0.26
Compound (SMILES): COCC(O)CNC(=O)ON=C1CCCCC1
InChIKey: AFTHCBHCLSBWPM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 244.29, ALogP 1.04, HBA 5, HBD 2, PSA 80.15, QED 0.56
Compound (SMILES): C/C1=C/C=C\C=C\[C@H](C)[C@@H](O)CC(=O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c2c(O)c(C)cc3c2C(=O)C(Cl)=C(NC1=O)C3=O
InChIKey: AXEGRHYJHHPVDH-UMKVKWLOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of ascorbic acid/methylene blue activated recombinant human IDO expressed in Escherichia coli using L-Tryptophan as substrate after 60 mins by spectrophotometric method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 720.26, ALogP 5.69, HBA 9, HBD 5, PSA 178.3, QED 0.21
Compound (SMILES): CC(=O)Nc1cc(-c2c(Nc3ccn(C)n3)nc3cccnn23)nc(C)n1
InChIKey: CWCIJIQAVFNXDY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 363.39, ALogP 1.93, HBA 9, HBD 2, PSA 114.92, QED 0.57
Compound (SMILES): CC(=O)Nc1cc(-c2c(Nc3cc[nH]n3)nc3ccccn23)nc(C)n1
InChIKey: DVKPPCJTWPFHAT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 348.37, ALogP 2.52, HBA 7, HBD 3, PSA 112.89, QED 0.52
Compound (SMILES): CC(=O)Nc1cc(-c2c(Nc3ccn(C)n3)nc3ccccn23)nc(C)n1
InChIKey: UVYODFKMMWFOEC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 362.4, ALogP 2.54, HBA 8, HBD 2, PSA 102.03, QED 0.58
Compound (SMILES): CC(=O)Nc1cc(-c2c(Nc3ccn(C)n3)nc3ccc(-c4cccnc4C)cn23)nc(C)n1
InChIKey: YQTDIAJNWCPLOM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 453.51, ALogP 3.91, HBA 9, HBD 2, PSA 114.92, QED 0.41
Compound (SMILES): CC(=O)Nc1cc(-c2c(Nc3ccn(C)n3)nc3ccc(-c4cnn(C(C)C)c4)cn23)nc(C)n1
InChIKey: QNSXRDAUAHBZSB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by LanthaScreen assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 470.54, ALogP 3.98, HBA 10, HBD 2, PSA 119.85, QED 0.39
Compound (SMILES): CC(=O)Nc1cc(-c2c(Nc3ccn(C)n3)nc3ccc(-c4cnco4)cn23)nc(C)n1
InChIKey: XSGOPXVWIFLLDO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 429.44, ALogP 3.19, HBA 10, HBD 2, PSA 128.06, QED 0.44
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3cc[nH]n3)nc3ccc(-c4cccnc4C)cn23)n1
InChIKey: LFOJPPGMFCXNEE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 398.43, ALogP 2.91, HBA 9, HBD 3, PSA 135.59, QED 0.42
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3cc[nH]n3)nc3ccc(-c4ccccc4C)cn23)n1
InChIKey: ADTCCVMJGTXFQL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 397.45, ALogP 3.52, HBA 8, HBD 3, PSA 122.7, QED 0.42
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3cc[nH]n3)nc3ccc(-c4cnccc4C)cn23)n1
InChIKey: NECBLBSHQGQKDS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 398.43, ALogP 2.91, HBA 9, HBD 3, PSA 135.59, QED 0.42
Compound (SMILES): COc1ncccc1-c1ccc2nc(Nc3cc[nH]n3)c(-c3nc(C)nc(N)n3)n2c1
InChIKey: OEYUWZFJYRUVIQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 414.43, ALogP 2.61, HBA 10, HBD 3, PSA 144.82, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4cc[nH]n4)c(-c4nc(C)nc(N)n4)n3c2)ccn1
InChIKey: JLLAMEOULOFCQI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 398.43, ALogP 2.91, HBA 9, HBD 3, PSA 135.59, QED 0.42
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3cc[nH]n3)nc3ccc(-c4cncnc4)cn23)n1
InChIKey: VLUBDPDZETYNRC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 385.39, ALogP 2, HBA 10, HBD 3, PSA 148.48, QED 0.42
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3cc[nH]n3)nc3ccc(-c4cncnc4C)cn23)n1
InChIKey: FEKALHVHQQPGPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 399.42, ALogP 2.31, HBA 10, HBD 3, PSA 148.48, QED 0.41
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(Nc4cc[nH]n4)c(-c4nc(C)nc(N)n4)n3c2)c1
InChIKey: ZOHYOLFOCULNKX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 440.47, ALogP 3.17, HBA 9, HBD 4, PSA 151.8, QED 0.33
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3cc[nH]n3)nc3ccc(-c4cncn4C)cn23)n1
InChIKey: CTXUPZKYBBQLJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 387.41, ALogP 1.94, HBA 10, HBD 3, PSA 140.52, QED 0.42
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3cc[nH]n3)nc3ccc(-c4cnn(C5CC5)c4)cn23)n1
InChIKey: XODHFMOZHXRSNF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 413.45, ALogP 2.74, HBA 10, HBD 3, PSA 140.52, QED 0.4
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4cc[nH]n4)c(-c4nc(C)nc(N)n4)n3c2)on1
InChIKey: INKMULYTOXUNTN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 388.4, ALogP 2.51, HBA 10, HBD 3, PSA 148.73, QED 0.42
Compound (SMILES): Cc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: SHWWZRABJOMJNC-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent [14C]methyl-alpha-D-glucopyranoside uptake after 45 mins
Measurement: IC50 = 3086 nM (pChEMBL 5.510000228881836)
Descriptors: MW 372.42, ALogP 0.74, HBA 6, HBD 4, PSA 99.38, QED 0.63
Compound (SMILES): CCCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: HRORFBJWRPKYBM-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent [14C]methyl-alpha-D-glucopyranoside uptake after 45 mins
Measurement: IC50 = 13137 nM (pChEMBL 4.880000114440918)
Descriptors: MW 400.47, ALogP 1.39, HBA 6, HBD 4, PSA 99.38, QED 0.61
Compound (SMILES): CC(C)c1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: QRZWBKCZAZOIRN-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent [14C]methyl-alpha-D-glucopyranoside uptake after 45 mins
Measurement: IC50 = 12335 nM (pChEMBL 4.909999847412109)
Descriptors: MW 400.47, ALogP 1.56, HBA 6, HBD 4, PSA 99.38, QED 0.62
Compound (SMILES): OC[C@H]1O[C@]2(OCc3ccc(Cc4ccc(C5CC5)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SCMNAERPQAGSBD-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent [14C]methyl-alpha-D-glucopyranoside uptake after 45 mins
Measurement: IC50 = 5314 nM (pChEMBL 5.28000020980835)
Descriptors: MW 398.46, ALogP 1.31, HBA 6, HBD 4, PSA 99.38, QED 0.62
Compound (SMILES): C=C1/C(=C\C=C2/CC[C@@H](CCCCCCC(C)(C)O)[C@]3(C)[C@@H]([C@H](C)CCCO)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: NLWIVAAZFVPLQJ-URVOFDENSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR assessed as inhibition of fluorescent ligand by fluorescence polarization competition assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.81, ALogP 6.87, HBA 4, HBD 4, PSA 80.92, QED 0.21
Compound (SMILES): C=C1/C(=C\C=C2/CC[C@@H](CCCCCCC(C)(C)O)[C@]3(C)[C@@H]([C@H](C)CCO)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: HEDBLQZXKTYBFO-ZQLFESLCSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR assessed as inhibition of fluorescent ligand by fluorescence polarization competition assay
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 502.78, ALogP 6.48, HBA 4, HBD 4, PSA 80.92, QED 0.24
Compound (SMILES): C=C1/C(=C\C=C2/CC[C@@H](CCCCCCC(C)(C)O)[C@]3(C)[C@@H]([C@H](C)CO)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: YULALMDAUCPVGX-RMKZUAJGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR assessed as inhibition of fluorescent ligand by fluorescence polarization competition assay
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 488.75, ALogP 6.09, HBA 4, HBD 4, PSA 80.92, QED 0.28
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3ccn(C)n3)nc3ccc(-c4cncnc4)cn23)n1
InChIKey: TUWJPVMJCJKZBV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 399.42, ALogP 2.01, HBA 11, HBD 2, PSA 137.62, QED 0.46
Compound (SMILES): Cc1nc(N)cc(-c2c(Nc3cc[nH]n3)nc3cccnn23)n1
InChIKey: PQQNUIZZMSTORP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 307.32, ALogP 1.54, HBA 8, HBD 3, PSA 122.7, QED 0.52
Compound (SMILES): Cc1nc(N)cc(-c2c(Nc3cc[nH]n3)nc3ccccn23)n1
InChIKey: CLXMPSJHRQXOQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 306.33, ALogP 2.15, HBA 7, HBD 3, PSA 109.81, QED 0.53
Compound (SMILES): CNc1cc(-c2c(Nc3cc[nH]n3)nc3cccnn23)nc(C)n1
InChIKey: BMRLEHIKKZUCGW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 321.35, ALogP 2, HBA 8, HBD 3, PSA 108.71, QED 0.53
Compound (SMILES): Cc1nccc(-c2c(Nc3cc[nH]n3)nc3cccnn23)n1
InChIKey: CWYLZDNXUUUUJJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 292.31, ALogP 1.96, HBA 7, HBD 2, PSA 96.68, QED 0.6
Compound (SMILES): CC(=O)Nc1cc(-c2c(Nc3cc[nH]n3)nc3cccnn23)nc(C)n1
InChIKey: CCXBYTLKYILHRE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 349.36, ALogP 1.92, HBA 8, HBD 3, PSA 125.78, QED 0.51
Compound (SMILES): Cc1nc(Nc2cnccn2)cc(-c2c(Nc3cc[nH]n3)nc3cccnn23)n1
InChIKey: ABQRVDGZZXHLLT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 385.4, ALogP 2.5, HBA 10, HBD 3, PSA 134.49, QED 0.42
Compound (SMILES): Cc1nc(Nc2cccnc2)cc(-c2c(Nc3cc[nH]n3)nc3cccnn23)n1
InChIKey: MQFYWBFKHIRBIQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 384.41, ALogP 3.1, HBA 9, HBD 3, PSA 121.6, QED 0.42
Compound (SMILES): Cc1nc(Nc2cccnn2)cc(-c2c(Nc3cc[nH]n3)nc3cccnn23)n1
InChIKey: RHLKAAGLEWHOFV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 385.4, ALogP 2.5, HBA 10, HBD 3, PSA 134.49, QED 0.42
Compound (SMILES): Cc1nc(Nc2ccc(N3CCOCC3)nn2)cc(-c2c(Nc3cc[nH]n3)nc3cccnn23)n1
InChIKey: RWELDMOWSUFXDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 470.5, ALogP 2.33, HBA 12, HBD 3, PSA 146.96, QED 0.34
Compound (SMILES): Cc1nc(Nc2cnn(C3CCOC3)c2)cc(-c2c(Nc3cc[nH]n3)nc3cccnn23)n1
InChIKey: BODKINCAIVHOBM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 443.48, ALogP 2.86, HBA 11, HBD 3, PSA 135.76, QED 0.36
Compound (SMILES): COc1cnnc(Nc2cc(-c3c(Nc4cc[nH]n4)nc4cccnn34)nc(C)n2)c1
InChIKey: UNITWMRQPUTNPC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 415.42, ALogP 2.5, HBA 11, HBD 3, PSA 143.72, QED 0.38
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3cc[nH]n3)nc3ccc(-c4cccnc4)cn23)n1
InChIKey: TVEHRMCNBMAAEH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 384.41, ALogP 2.61, HBA 9, HBD 3, PSA 135.59, QED 0.43
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3cc[nH]n3)nc3ccccn23)n1
InChIKey: OEQWYIZFUDGMEW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by AlphaScreen assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 307.32, ALogP 1.54, HBA 8, HBD 3, PSA 122.7, QED 0.52
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3cc[nH]n3)nc3ccc(-c4ccccc4F)cn23)n1
InChIKey: UUUGUCCOXDAVOY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 401.41, ALogP 3.35, HBA 8, HBD 3, PSA 122.7, QED 0.42
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3cc[nH]n3)nc3ccc(-c4cccc(F)c4)cn23)n1
InChIKey: ZTOKQSUVJJWFOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 401.41, ALogP 3.35, HBA 8, HBD 3, PSA 122.7, QED 0.42
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3cc[nH]n3)nc3ccc(-c4ccncc4)cn23)n1
InChIKey: LDNZOZBLULAYOM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by AlphaScreen assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 384.41, ALogP 2.61, HBA 9, HBD 3, PSA 135.59, QED 0.43
Compound (SMILES): CN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: SQEVCSTZAPUFAD-OZMCLOMFSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human type-2 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate after 30 mins by HPLC analysis
Measurement: IC50 = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 343.47, ALogP 3.78, HBA 2, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): CCN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: LTFSOCZYZQFAPE-JVFGBDHYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human type-2 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate after 30 mins by HPLC analysis
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 357.49, ALogP 4.17, HBA 2, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): C=CCN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: UYTIFSAFHGJXHP-LEYYSGQMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human type-2 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate after 30 mins by HPLC analysis
Measurement: IC50 = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 369.51, ALogP 4.34, HBA 2, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): CCOC(=O)CCN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: LSBGQFMOAOUMFB-IHSMYKGESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human type-2 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate after 30 mins by HPLC analysis
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 429.56, ALogP 4.1, HBA 4, HBD 1, PSA 83.91, QED 0.67
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C=C(C(=O)O)CC[C@@H]43)[C@@H]1CCC2=O
InChIKey: FCFPLTRQOYJAKG-RGQDEETRSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human type-2 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate after 30 mins by HPLC analysis
Measurement: IC50 = 212.9 nM (pChEMBL 6.670000076293945)
Descriptors: MW 300.4, ALogP 3.75, HBA 2, HBD 1, PSA 54.37, QED 0.8
Compound (SMILES): Clc1ncnc2ccccc12
InChIKey: GVRRXASZZAKBMN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 164.59, ALogP 2.28, HBA 2, HBD 0, PSA 25.78, QED 0.56
Compound (SMILES): COc1ccc(/C=N/N(C)C(=O)c2ccccc2OC)cc1OC
InChIKey: IFHDVPYZWWZGOY-XDHOZWIPSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2 using [3H]cAMP as substrate
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 328.37, ALogP 2.82, HBA 5, HBD 0, PSA 60.36, QED 0.6
Compound (SMILES): COc1ccc(/C=N/N(C)C(=O)c2ccc(O)cc2)cc1OC
InChIKey: KKTNGRFKSAPNSA-WOJGMQOQSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 314.34, ALogP 2.52, HBA 5, HBD 1, PSA 71.36, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(Cl)cc2)cc1OC
InChIKey: JTGXLQFWLUJUKF-VCHYOVAHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition by spectrophotometry
Measurement: IC50 = 19720 nM (pChEMBL 4.710000038146973)
Descriptors: MW 318.76, ALogP 3.12, HBA 4, HBD 1, PSA 59.92, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(O)cc2)cc1OC
InChIKey: HPMDZXFWFSCFSH-LICLKQGHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.31, ALogP 2.17, HBA 5, HBD 2, PSA 80.15, QED 0.65
Compound (SMILES): COc1ccc(/C=N/N(C)C(=O)c2ccccc2)cc1OC
InChIKey: ZKKIMIBBUMDNHP-LDADJPATSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 298.34, ALogP 2.81, HBA 4, HBD 0, PSA 51.13, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N(C)/N=C/c2ccc(OC)c(OC)c2)cc1
InChIKey: OXMXRHWOUVHGDC-XDHOZWIPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 328.37, ALogP 2.82, HBA 5, HBD 0, PSA 60.36, QED 0.6