lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIKey: MPJWONVAQZMDCG-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 309.39, ALogP 4.06, HBA 3, HBD 0, PSA 38.66, QED 0.8
Compound (SMILES): COc1ccc(OC)c(/C=C2\SC(c3ccc(C)cc3)=NC2=O)c1
InChIKey: CYVSPICIGBHXOG-BOPFTXTBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 339.42, ALogP 4.07, HBA 4, HBD 0, PSA 47.89, QED 0.79
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)c(OC)c1OC
InChIKey: AIEJJDMHTCBYGT-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.44, ALogP 4.08, HBA 5, HBD 0, PSA 57.12, QED 0.74
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)c(OC)c1
InChIKey: LXQFANHJSZJDED-YVLHZVERSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 339.42, ALogP 4.07, HBA 4, HBD 0, PSA 47.89, QED 0.79
Compound (SMILES): COc1cccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)c1O
InChIKey: BCDMYTWXELVGAH-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 325.39, ALogP 3.77, HBA 4, HBD 1, PSA 58.89, QED 0.87
Compound (SMILES): COc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc(Cl)c1O
InChIKey: IRODXHPFBGBFBR-DHDCSXOGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 359.83, ALogP 4.42, HBA 4, HBD 1, PSA 58.89, QED 0.82
Compound (SMILES): CCOc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc(Cl)c1O
InChIKey: SUBMRWBVOYVTQQ-YBEGLDIGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 373.86, ALogP 4.81, HBA 4, HBD 1, PSA 58.89, QED 0.78
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccccc3)S2)cc1
InChIKey: GTPGSIOJZRDYST-PTNGSMBKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 279.36, ALogP 4.06, HBA 2, HBD 0, PSA 29.43, QED 0.78
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/C=C/c3ccccc3)S2)cc1
InChIKey: BAKHDDVKDAHLFX-WIXUPIFPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 305.4, ALogP 4.61, HBA 2, HBD 0, PSA 29.43, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(/C=C2\SC(c3ccccc3)=NC2=O)cc1
InChIKey: NGAUPBHNVKFBMN-LGMDPLHJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 321.45, ALogP 5.05, HBA 2, HBD 0, PSA 29.43, QED 0.72
Compound (SMILES): O=C1N=C(c2ccccc2)S/C1=C\c1c2ccccc2cc2ccccc12
InChIKey: MHCUXQRUZHKYGN-JCMHNJIXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.46, ALogP 6.05, HBA 2, HBD 0, PSA 29.43, QED 0.32
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(Cl)cc3)=NC2=O)cc1
InChIKey: BYPSEBXZQCBFIP-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 329.81, ALogP 4.41, HBA 3, HBD 0, PSA 38.66, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccccc3)=NC2=O)cc1
InChIKey: XJDDNBQXWPCSCW-PTNGSMBKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 295.36, ALogP 3.76, HBA 3, HBD 0, PSA 38.66, QED 0.81
Compound (SMILES): COC(=O)COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIKey: CYHJKSMJJUKKSB-BOPFTXTBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 367.43, ALogP 3.61, HBA 5, HBD 0, PSA 64.96, QED 0.6
Compound (SMILES): COC(=O)COc1ccc(C2=NC(=O)/C(=C/c3ccc(OC)cc3)S2)cc1
InChIKey: HCIAIPCMYHDJDP-BOPFTXTBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 383.43, ALogP 3.31, HBA 6, HBD 0, PSA 74.19, QED 0.56
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(O)cc3)=NC2=O)cc1
InChIKey: ZXRNAFCCXNZJIC-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 311.36, ALogP 3.46, HBA 4, HBD 1, PSA 58.89, QED 0.88
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(OC)cc3)=NC2=O)cc1
InChIKey: YLMMKMOIJVMZTL-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.39, ALogP 3.76, HBA 4, HBD 0, PSA 47.89, QED 0.8
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(N)cc3)=NC2=O)cc1
InChIKey: SMKUWLPJDRLBCV-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 310.38, ALogP 3.34, HBA 4, HBD 1, PSA 64.68, QED 0.7
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(C(C)=O)cc3)=NC2=O)cc1
InChIKey: MILVTQPQJYSNHS-BOPFTXTBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.4, ALogP 3.96, HBA 4, HBD 0, PSA 55.73, QED 0.63
Compound (SMILES): COc1ccc(/C=C2\SC(c3cccc(C(C)=O)c3)=NC2=O)cc1
InChIKey: YEZORZFUHQGQBP-YVLHZVERSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 337.4, ALogP 3.96, HBA 4, HBD 0, PSA 55.73, QED 0.63
Compound (SMILES): COc1ccc(/C=C2\SC(c3cccc(F)c3)=NC2=O)cc1
InChIKey: HJPRUBRUVXSWSI-DHDCSXOGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 313.35, ALogP 3.9, HBA 3, HBD 0, PSA 38.66, QED 0.81
Compound (SMILES): O=C1N=C(c2ccc(Cl)cc2)S/C1=C\c1ccc(O)cc1
InChIKey: KKACZNLFAPBMCS-ZROIWOOFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 315.78, ALogP 4.11, HBA 3, HBD 1, PSA 49.66, QED 0.85
Compound (SMILES): Cc1ccc(/C=C2\SC(Nc3ccc4ccccc4c3)=NC2=O)cc1
InChIKey: STMONKONLHGOSP-UNOMPAQXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.44, ALogP 5.23, HBA 3, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): COc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1
InChIKey: SQTYFQKACUMXOM-RAXLEYEMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.37, ALogP 2.76, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): CCCOc1ccc(/C=C2\SC(N3CCCCCC3)=NC2=O)cc1
InChIKey: HBCNJRMMCMPHMP-VKAVYKQESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.48, ALogP 4.32, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@H]2C[C@@H]2C(=O)NS(C)(=O)=O)c1
InChIKey: GVPWTNYUPQDJAS-QYSAAILDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6beta-hydroxy-testosterone using testosterone as substrate by high throughput mass spectrometry in absence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 816.84, ALogP 6.31, HBA 9, HBD 2, PSA 132.5, QED 0.13
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(Cc3nn[nH]n3)CC2)c1
InChIKey: UQAYVLAYSNHNRH-GPOMZPHUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6beta-hydroxy-testosterone using testosterone as substrate by high throughput mass spectrometry in absence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 777.79, ALogP 7.14, HBA 9, HBD 2, PSA 123.72, QED 0.1
Compound (SMILES): CC1COc2ccccc2N1C(=O)N1CCC(c2c[nH]cn2)CC1
InChIKey: IKCNXAIMXSHWAH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11beta-HSD2
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 326.4, ALogP 3, HBA 3, HBD 1, PSA 61.46, QED 0.88
Compound (SMILES): O=C(N1CCC(c2c[nH]cn2)CC1)N1CCCc2ccccc21
InChIKey: UTSIHHDNMUZNMG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11beta-HSD2
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 310.4, ALogP 3.16, HBA 2, HBD 1, PSA 52.23, QED 0.88
Compound (SMILES): COc1ccc(-c2cnc(N3CCN(C(=O)N4CCC(c5cn[nH]c5)C4)c4ccccc43)nc2)cc1
InChIKey: RHSTYEXBNNRSAD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 481.56, ALogP 4.44, HBA 6, HBD 1, PSA 90.48, QED 0.46
Compound (SMILES): C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1
InChIKey: IVOZSKOYXPHCOQ-QSEAXJEQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5 receptor expressed in CHO cells
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 571.78, ALogP 4.23, HBA 4, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): CC[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](CC)N1
InChIKey: ZQDYFCAQLYEQJM-SSBOKUKZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5 receptor expressed in CHO cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 599.84, ALogP 5.01, HBA 4, HBD 3, PSA 93.78, QED 0.39
Compound (SMILES): C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1C
InChIKey: JMZSDACYKDRROH-FMGHJNRGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5 receptor expressed in CHO cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 585.81, ALogP 4.57, HBA 4, HBD 2, PSA 84.99, QED 0.51
Compound (SMILES): C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@@H](C)N1
InChIKey: IVOZSKOYXPHCOQ-AZSVPQILSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 571.78, ALogP 4.23, HBA 4, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C[C@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1
InChIKey: IVOZSKOYXPHCOQ-VMODYCNZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5 receptor expressed in CHO cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 571.78, ALogP 4.23, HBA 4, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(C)=O)cc3)c2cc1OC
InChIKey: VYDHNVNGKIOQFA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 3.35, HBA 6, HBD 2, PSA 85.37, QED 0.74
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2Cc1ccc2ccc(C[n+]3cccc4ccccc43)cc2c1
InChIKey: RLVIMVBYHWPKNP-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 412.54, ALogP 5.82, HBA 0, HBD 0, PSA 7.76, QED 0.32
Compound (SMILES): CC[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@@H](CC)N1
InChIKey: ZQDYFCAQLYEQJM-MPFGFTFXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5 receptor expressed in CHO cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 599.84, ALogP 5.01, HBA 4, HBD 3, PSA 93.78, QED 0.39
Compound (SMILES): C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1
InChIKey: SZGSXARYIZZWDD-QSEAXJEQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5 receptor expressed in CHO cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 588.24, ALogP 4.75, HBA 4, HBD 3, PSA 93.78, QED 0.45
Compound (SMILES): CC(=O)NC[C@H]1CC[C@H](c2nc(-c3cc4ccccc4[nH]3)c3c(N)nccn32)CC1
InChIKey: MKMYAVUUMSCFQQ-WKILWMFISA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.5, ALogP 3.87, HBA 5, HBD 3, PSA 101.1, QED 0.48
Compound (SMILES): CN(C)C(=O)N1CCC(c2nc(-c3cc4ccccc4[nH]3)c3c(N)nccn23)CC1
InChIKey: AMCOPXBOIWZWHG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.49, ALogP 3.32, HBA 5, HBD 2, PSA 95.55, QED 0.54
Compound (SMILES): COc1cc2c(-c3cc4cccnc4[nH]3)cn(C)c2cc1OC
InChIKey: GZRCWJUTTURNJO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in baculovirus-SF21 cell system preincubated for 10 mins by time resolved-fluorescent assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 307.35, ALogP 3.74, HBA 4, HBD 1, PSA 52.07, QED 0.63
Compound (SMILES): CNc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIKey: JCQXXRQZZUXOPX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: IGF1R diphosphorilated was immobilized on a Biacore CM5 chip at 25 degrees C with 2uM K04355 and a flow rate of 30 uL/min using amine coupling at pH 4.50 according to Biacore standard protocol. Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 369.67 nM (pChEMBL 6.429999828338623)
Descriptors: MW 424.45, ALogP 4.48, HBA 5, HBD 1, PSA 65.54, QED 0.57
Compound (SMILES): CC(=O)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIKey: JXIZWVBNXZXRKO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in baculovirus-SF21 cell system preincubated for 5 mins by time resolved-fluorescent assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 452.46, ALogP 4.4, HBA 5, HBD 1, PSA 82.61, QED 0.54
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)(C)C)CC(C)(C)N4)cccc12
InChIKey: GDJKXOLGMVNOGF-RDRPBHBLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 411.5, ALogP 6.53, HBA 3, HBD 2, PSA 49.41, QED 0.47
Compound (SMILES): CC1(C)C/C(=N\OC(C)(C)C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)N1
InChIKey: RGMOSYPQLNCAFJ-STBIYBPSSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 431.91, ALogP 6.88, HBA 3, HBD 2, PSA 49.41, QED 0.43
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)C)CC(C)(C)N4)cccc12
InChIKey: NLDACKJWSTTYSC-MTDXEUNCSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 397.47, ALogP 6.14, HBA 3, HBD 2, PSA 49.41, QED 0.52
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)(C)CO)CC(C)(C)N4)cccc12
InChIKey: SGSLRJUNARVKFS-RDRPBHBLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 427.5, ALogP 5.51, HBA 4, HBD 3, PSA 69.64, QED 0.48
Compound (SMILES): CO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)C1O
InChIKey: IDOKWANEHDNOLY-XHPQRKPJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 385.41, ALogP 4.34, HBA 4, HBD 3, PSA 69.64, QED 0.58
Compound (SMILES): CCO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)C1O
InChIKey: NMIXBOUDRDWICA-OOAXWGSJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 399.44, ALogP 4.73, HBA 4, HBD 3, PSA 69.64, QED 0.56
Compound (SMILES): O=C1C=CCO[C@@H]1n1cc(F)c(O)nc1=O
InChIKey: SEVHTONQYXGODI-QMMMGPOBSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxycytidine after preincubation for 15 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.16, ALogP -0.26, HBA 6, HBD 1, PSA 81.42, QED 0.71
Compound (SMILES): C=C1C=CCO[C@@H]1n1cc(F)c(O)nc1=O
InChIKey: VZTRXSLJCSNNPV-VIFPVBQESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxycytidine after preincubation for 15 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.19, ALogP 0.73, HBA 5, HBD 1, PSA 64.35, QED 0.76
Compound (SMILES): C=C1[C@H](O)[C@H](O)CO[C@@H]1n1cc(F)c(O)nc1=O
InChIKey: UXYOZHSRSIIWTB-FJXKBIBVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxycytidine after preincubation for 15 mins by liquid scintillation counting
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 258.2, ALogP -1.11, HBA 7, HBD 3, PSA 104.81, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: SGJNLUHSLLRODE-OUCADQQQSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 366.49, ALogP 2.47, HBA 5, HBD 3, PSA 100.19, QED 0.76
Compound (SMILES): O=S(=O)(Nc1nc(C2CCC2)n[nH]1)c1cnccc1NC1CC2CCC1C2
InChIKey: CWSNZLKGGODPSS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 388.5, ALogP 2.87, HBA 6, HBD 3, PSA 112.66, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)no1
InChIKey: MIBQBFVAZRBAFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.47, ALogP 2.46, HBA 5, HBD 1, PSA 87.91, QED 0.85
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: TYGQNSUHNPKJOA-FQEVSTJZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7 by fluorometric assay
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 524.57, ALogP 3.61, HBA 6, HBD 0, PSA 93.22, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: BKPXQFIGDXODGX-QFIPXVFZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7 by fluorometric assay
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 568.62, ALogP 3.62, HBA 7, HBD 0, PSA 102.45, QED 0.23
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCOCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: RHNPIGHUWVOJIW-DEOSSOPVSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7 by fluorometric assay
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 612.68, ALogP 3.64, HBA 8, HBD 0, PSA 111.68, QED 0.18
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21
InChIKey: YYTCWUDLORCZAE-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 525.56, ALogP 3, HBA 7, HBD 0, PSA 106.11, QED 0.37
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: YDPWIEQYFRHMKK-SFHVURJKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7 by fluorometric assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 493.54, ALogP 2.66, HBA 7, HBD 0, PSA 106.11, QED 0.44
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: SVBRVLOFXVNEPG-QHCPKHFHSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7 by fluorometric assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 582.65, ALogP 4.01, HBA 7, HBD 0, PSA 102.45, QED 0.22
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCOCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: XBDITFWCQVJBBF-VWLOTQADSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7 by fluorometric assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 626.7, ALogP 4.03, HBA 8, HBD 0, PSA 111.68, QED 0.17
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: IYOWHFAECQXBOU-FQEVSTJZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7 by fluorometric assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 539.59, ALogP 3.39, HBA 7, HBD 0, PSA 106.11, QED 0.36
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: ZNNUDGYAGWASQI-QHCPKHFHSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7 by fluorometric assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 572.62, ALogP 4.22, HBA 7, HBD 0, PSA 123.73, QED 0.26
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: XRPCYJXACIMBQT-VWLOTQADSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7 by fluorometric assay
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 616.67, ALogP 4.24, HBA 8, HBD 0, PSA 132.96, QED 0.16
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21
InChIKey: MQOWAMOYYRRNAD-QFIPXVFZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7 by fluorometric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 573.61, ALogP 3.62, HBA 8, HBD 0, PSA 136.62, QED 0.27
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: AXPHIWHBKKIIHR-NRFANRHFSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7 by fluorometric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 541.59, ALogP 3.28, HBA 8, HBD 0, PSA 136.62, QED 0.31
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: VYSDHBGLMKHIHW-DEOSSOPVSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7 by fluorometric assay
Measurement: IC50 = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 586.65, ALogP 4.61, HBA 7, HBD 0, PSA 123.73, QED 0.25
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: MGOAXAFMVAMUSS-SANMLTNESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7 by fluorometric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 630.7, ALogP 4.63, HBA 8, HBD 0, PSA 132.96, QED 0.15
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: GBZADWJJEMZOEZ-QHCPKHFHSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7 by fluorometric assay
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 587.63, ALogP 4.01, HBA 8, HBD 0, PSA 136.62, QED 0.26
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: RVXFIJCZJQLWSY-KRWDZBQOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7 by fluorometric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 499.52, ALogP 1.82, HBA 8, HBD 0, PSA 114.7, QED 0.41
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21
InChIKey: QGTNZCUWEMSWQW-INIZCTEOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7 by fluorometric assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 500.51, ALogP 1.21, HBA 9, HBD 0, PSA 127.59, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: XUUQUFQWQGVYPU-KRWDZBQOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7 by fluorometric assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 514.54, ALogP 1.6, HBA 9, HBD 0, PSA 127.59, QED 0.39
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: SNETYMFZDXAJJJ-IBGZPJMESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7 by fluorometric assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 560.55, ALogP 3.88, HBA 6, HBD 0, PSA 93.22, QED 0.35
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: YIJAKKNPGYYTDG-FQEVSTJZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7 by fluorometric assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 574.58, ALogP 4.27, HBA 6, HBD 0, PSA 93.22, QED 0.34
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: IPBPQSZVGDLNHE-INIZCTEOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7 by fluorometric assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 535.5, ALogP 2.1, HBA 8, HBD 0, PSA 114.7, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)CN3CCS(=O)(=O)CC3)CC2)no1
InChIKey: IWGWKANZPRNVTJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 441.55, ALogP 0.77, HBA 7, HBD 1, PSA 116.06, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)N3CCS(=O)(=O)CC3)CC2)no1
InChIKey: POZVWZHXRTXSAY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 fluorescent probe 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy-4-methylcoumarin
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.53, ALogP 1.36, HBA 6, HBD 1, PSA 116.06, QED 0.72
Compound (SMILES): CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1.Cl
InChIKey: XFORHSSANNSJHD-PKLMIRHRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.79, ALogP 3.94, HBA 3, HBD 1, PSA 45.05, QED 0.88
Compound (SMILES): N#Cc1ccc(Cl)cc1O[C@H](CCN)c1ccccc1.O=C(O)C(=O)O
InChIKey: PPQGTHAGWWVLEX-XFULWGLBSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 286.76, ALogP 3.68, HBA 3, HBD 1, PSA 59.04, QED 0.91
Compound (SMILES): N#Cc1ccc(Cl)cc1S[C@H](CCN)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: HDHLQBIWVMHJAZ-WMQZXYHMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 302.83, ALogP 4.39, HBA 3, HBD 1, PSA 49.81, QED 0.83
Compound (SMILES): CNCC[C@@H](Oc1cc(C(F)(F)F)ccc1C#N)c1ccccc1.Cl
InChIKey: XKEZEUVEUQSKDY-PKLMIRHRSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 334.34, ALogP 4.31, HBA 3, HBD 1, PSA 45.05, QED 0.86
Compound (SMILES): CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1.O=C(O)C(=O)O
InChIKey: FCJZJQBLFVEPPT-UNTBIKODSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 296.37, ALogP 3.3, HBA 4, HBD 1, PSA 54.28, QED 0.85
Compound (SMILES): CCC(CCNC)Oc1cc(Cl)ccc1C#N.Cl
InChIKey: ISUTYHCEBNDJBQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 252.75, ALogP 2.98, HBA 3, HBD 1, PSA 45.05, QED 0.85
Compound (SMILES): N#Cc1cc(F)c(Cl)cc1O[C@H](CCN)c1ccccc1.O=C(O)C(=O)O
InChIKey: PAHRBTYOMQPLOY-XFULWGLBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.75, ALogP 3.82, HBA 3, HBD 1, PSA 59.04, QED 0.91
Compound (SMILES): Cc1ccc(C#N)c(S[C@H](CCN)c2ccccc2)n1.O=C(O)/C=C/C(=O)O
InChIKey: GXBAVPWCNHSDRH-WMQZXYHMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 283.4, ALogP 3.44, HBA 4, HBD 1, PSA 62.7, QED 0.85
Compound (SMILES): N#Cc1ccc(C(F)(F)F)nc1O[C@H](CCN)c1ccno1.O=C(O)C(=O)O
InChIKey: UTNAGBHMGVWHTR-SBSPUUFOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.25, ALogP 2.43, HBA 6, HBD 1, PSA 97.96, QED 0.91
Compound (SMILES): Cn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1
InChIKey: XCSRSXRUZPDJHS-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53790
Assay: Inhibition of rat SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 484.96, ALogP 5.42, HBA 6, HBD 0, PSA 51.02, QED 0.45
Compound (SMILES): CCCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2c(Cl)cc(Cl)cc21
InChIKey: XMXPDOACJPQJLR-UHFFFAOYSA-N
Target: Sodium/myo-inositol cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWX8
Assay: Inhibition of SGLT6 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 479.8, ALogP 5.36, HBA 5, HBD 0, PSA 60.25, QED 0.46
Compound (SMILES): O=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIKey: SQEQQCICFNBUOP-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting in presence of 100% plasma
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 533.77, ALogP 5.9, HBA 5, HBD 0, PSA 60.25, QED 0.38
Compound (SMILES): CN(c1ccccc1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: SPIWOLIEUWRHGI-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 446.56, ALogP 3.66, HBA 8, HBD 1, PSA 65.99, QED 0.62
Compound (SMILES): Cc1ccccc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: VPZJPWYTYAAMDI-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 460.58, ALogP 3.97, HBA 8, HBD 1, PSA 65.99, QED 0.59
Compound (SMILES): Cc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: GHGWDSZSHZNVLE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.58, ALogP 3.97, HBA 8, HBD 1, PSA 65.99, QED 0.59
Compound (SMILES): CN(c1cccc(Cl)c1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: HLXNWJIVTARMJY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 481, ALogP 4.31, HBA 8, HBD 1, PSA 65.99, QED 0.56
Compound (SMILES): COc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: KMKFPXBYIRFWKQ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.58, ALogP 3.67, HBA 9, HBD 1, PSA 75.22, QED 0.55
Compound (SMILES): Cc1ccc(C)c(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: IAVMNGJNMUJPOX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 474.61, ALogP 4.28, HBA 8, HBD 1, PSA 65.99, QED 0.57
Compound (SMILES): COc1ccc(C)c(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: RIXPLQXGEZCOTA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 490.61, ALogP 3.98, HBA 9, HBD 1, PSA 75.22, QED 0.53
Compound (SMILES): CN(c1cccc(CO)c1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: LWLYTBIEINCWJQ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 476.58, ALogP 3.15, HBA 9, HBD 2, PSA 86.22, QED 0.53
Compound (SMILES): COc1cc(CO)cc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: LGYDLRSRBICQTP-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 506.61, ALogP 3.16, HBA 10, HBD 2, PSA 95.45, QED 0.47
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: BUHNODQEWUMKMH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.61, ALogP 3.46, HBA 9, HBD 2, PSA 86.22, QED 0.52
Compound (SMILES): CN(c1ccc(Cl)c(CO)c1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: PPAUQWVFTKFTKY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 511.03, ALogP 3.81, HBA 9, HBD 2, PSA 86.22, QED 0.49
Compound (SMILES): Cc1ccc(C(C)O)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: BGDBURMJOLMENX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 504.64, ALogP 4.02, HBA 9, HBD 2, PSA 86.22, QED 0.5
Compound (SMILES): COc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)n1
InChIKey: FWWFUGDJLTVEBU-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 477.57, ALogP 3.06, HBA 10, HBD 1, PSA 88.11, QED 0.55
Compound (SMILES): COc1cncc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: DLGLTPBGHQDZCX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.57, ALogP 3.06, HBA 10, HBD 1, PSA 88.11, QED 0.55
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)n1
InChIKey: IVWHSTCJCURGMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.59, ALogP 3.03, HBA 9, HBD 2, PSA 107.89, QED 0.52
Compound (SMILES): COCCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1C
InChIKey: HVLNVFOAUCUYQK-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 534.66, ALogP 3.48, HBA 10, HBD 2, PSA 95.45, QED 0.4
Compound (SMILES): Cc1cc(C)n2nc(OCCO)c(S(=O)(=O)c3ccccc3)c2n1
InChIKey: KMJQPKBOBYLTBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: Radioligand binding assay using 5-HT6 receptors.
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 347.4, ALogP 1.55, HBA 7, HBD 1, PSA 93.79, QED 0.75
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: WPTTVJLTNAWYAO-KPOXMGGZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 15 mins by FRET assay
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 505.7, ALogP 6.38, HBA 5, HBD 0, PSA 84.23, QED 0.39
Compound (SMILES): Oc1cccc(Nc2nc3ccccc3n2-c2ncnc(Nc3ccccc3)n2)c1
InChIKey: OXWDPINHMMOYAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 395.43, ALogP 4.4, HBA 8, HBD 3, PSA 100.78, QED 0.41
Compound (SMILES): CNc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: UNHLMXLXZKTYPJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 333.36, ALogP 2.7, HBA 8, HBD 3, PSA 100.78, QED 0.53
Compound (SMILES): Oc1cccc(Nc2nc3ccccc3n2-c2ncnc(NCC(F)(F)F)n2)c1
InChIKey: KTMLZKYZENCGLO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 401.35, ALogP 3.63, HBA 8, HBD 3, PSA 100.78, QED 0.47
Compound (SMILES): Oc1cccc(Nc2nc3ccccc3n2-c2ncnc(NCc3ccccn3)n2)c1
InChIKey: LLBFTBBDYSBXLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-Screen enzyme assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 410.44, ALogP 3.67, HBA 9, HBD 3, PSA 113.67, QED 0.39
Compound (SMILES): Nc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: JVMUZOHLNVZUFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-Screen enzyme assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 319.33, ALogP 2.24, HBA 8, HBD 3, PSA 114.77, QED 0.53
Compound (SMILES): Oc1cccc(Nc2nc3ccccc3n2-c2ncncn2)c1
InChIKey: QTRNQOMQZCJUIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-Screen enzyme assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 304.31, ALogP 2.66, HBA 7, HBD 2, PSA 88.75, QED 0.6
Compound (SMILES): COc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: YGGXYKAJOUEMBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-Screen enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.34, ALogP 2.67, HBA 8, HBD 2, PSA 97.98, QED 0.59