lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2cn(CC(=O)O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)OCc7ccccc7)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)nn2)cc1)NC(=O)OC(C)(C)C
InChIKey: WBGAXJQPFWJOCN-YHGSABSNSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 963.27, ALogP 10.92, HBA 12, HBD 1, PSA 157.17, QED 0.1
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC[C@H](O)[C@H]5OC(=O)C(O)=C5O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: IWIICBAWBKQUKS-QWSVDJEBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 656.86, ALogP 6.88, HBA 9, HBD 3, PSA 139.59, QED 0.16
Compound (SMILES): CC(=O)NCCNCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: BJXYQHVPAPQXLY-PFEIYBFSSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 625.94, ALogP 6.56, HBA 5, HBD 3, PSA 96.53, QED 0.16
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCBr)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: AHLQNVDOWHTRJP-UFNOZGALSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 563.66, ALogP 7.94, HBA 3, HBD 1, PSA 46.53, QED 0.22
Compound (SMILES): Cc1ccc(/C=C/c2ccc(/C=C3\SC(=O)N(CC(=O)O)C3=O)cc2)cc1
InChIKey: ODQUCWBIUHENKK-CMPYXSCOSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens ALR2
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 379.44, ALogP 4.29, HBA 4, HBD 1, PSA 74.68, QED 0.62
Compound (SMILES): COc1ccc(/C=C/c2ccc(/C=C3\SC(=O)N(CC(=O)O)C3=O)cc2)cc1
InChIKey: FSSCVMDNOUPESJ-NYPQDNDQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens ALR2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 395.44, ALogP 3.99, HBA 5, HBD 1, PSA 83.91, QED 0.59
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc(/C=C/c3ccc(C(F)(F)F)cc3)cc2)C1=O
InChIKey: KKTXNFSGBYIOGC-LPZQWGDKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens ALR2
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 433.41, ALogP 5, HBA 4, HBD 1, PSA 74.68, QED 0.53
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O
InChIKey: XFDBEMSTSLPPMI-KXBBGWRGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens ALR2
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 289.31, ALogP 2.36, HBA 4, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): Cc1ccc(/C=C/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1
InChIKey: UHMGLAZEYGRHGA-MHSBMHLCSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens ALR2
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 303.34, ALogP 2.67, HBA 4, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): COc1ccc(/C=C/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1
InChIKey: QYKBQVICAKIHCQ-MHSBMHLCSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens ALR2
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 319.34, ALogP 2.37, HBA 5, HBD 1, PSA 83.91, QED 0.84
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\C=C\c2ccc(C(F)(F)F)cc2)C1=O
InChIKey: DQLWNOQVOPSJGI-YUTSCENRSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens ALR2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 357.31, ALogP 3.38, HBA 4, HBD 1, PSA 74.68, QED 0.84
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2ccc(Oc3ccccc3)cc2)S/C1=N\c1ccccc1
InChIKey: BSNAWUZTBSPMBH-LPCFMYKTSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens ALR2
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 430.49, ALogP 5.17, HBA 5, HBD 1, PSA 79.2, QED 0.55
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)S/C1=N\c1ccccc1
InChIKey: HICRQQQLXGNUSY-JUMVDPBBSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens ALR2
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 444.51, ALogP 4.95, HBA 5, HBD 1, PSA 79.2, QED 0.52
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2ccc3ccccc3c2)S/C1=N\c1ccccc1
InChIKey: ZJIYRIVZKCZRRT-NMSSZPRHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens ALR2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 388.45, ALogP 4.53, HBA 4, HBD 1, PSA 69.97, QED 0.67
Compound (SMILES): CCCCOc1ccc(-c2ccc(Cn3ccc4c3C(=O)NCCC4=O)cc2)cc1
InChIKey: WJLWSPYJADFRCA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of para-nitrophenyl phosphate to para-nitrophenol conversion by spectrophotometry
Measurement: IC50 = 16360 nM (pChEMBL 4.789999961853027)
Descriptors: MW 402.49, ALogP 4.7, HBA 4, HBD 1, PSA 60.33, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc(Cn3ccc4c3C(=O)NCC/C4=N\Nc3ccccn3)cc2)cc1
InChIKey: QRFGQFHWADPGFK-BGABXYSRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of para-nitrophenyl phosphate to para-nitrophenol conversion by spectrophotometry
Measurement: IC50 = 14930 nM (pChEMBL 4.829999923706055)
Descriptors: MW 451.53, ALogP 4.56, HBA 6, HBD 2, PSA 80.54, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc(Cn3c4c(c5ccccc53)C(=O)CCNC4=O)cc2)cc1
InChIKey: IFXSGNXICHOBJG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of para-nitrophenyl phosphate to para-nitrophenol conversion by spectrophotometry
Measurement: IC50 = 13920 nM (pChEMBL 4.860000133514404)
Descriptors: MW 410.47, ALogP 4.68, HBA 4, HBD 1, PSA 60.33, QED 0.53
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCNC3CCCCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: AXHACKMLEWODFQ-OKVJASKHSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 581.93, ALogP 8.47, HBA 4, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)OC[C@H](O)[C@H]5OC(=O)C(O)=C5O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: IWBUKSHBKFWVLE-JOTLYORFSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 656.86, ALogP 6.73, HBA 9, HBD 3, PSA 139.59, QED 0.17
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Cn6cc(COC(=O)Cc7ccccc7)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: DDWCQAGJTLRKKF-WSFOOKTCSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 713.96, ALogP 8.36, HBA 8, HBD 1, PSA 120.61, QED 0.21
Compound (SMILES): COCc1cn(CCCCCCn2cc(CO[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)nn2)nn1
InChIKey: QPKIUFGSRKCGCQ-GHRKHDNLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 733.06, ALogP 9.05, HBA 9, HBD 1, PSA 117.18, QED 0.16
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: DDHYEJNMSYDDTH-LFJAUAMXSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: VCQDNEMHUASJMM-BCCKFPKCSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 562.84, ALogP 7.86, HBA 4, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): CC(=O)O[C@@H]1O[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: ZQWPPDIHOQQYEH-FXGHEZSOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 788.97, ALogP 5.7, HBA 13, HBD 2, PSA 181.19, QED 0.19
Compound (SMILES): CCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(=O)CC
InChIKey: LTOPLVROGYBJTB-CHVYLGJISA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 584.84, ALogP 8.13, HBA 5, HBD 1, PSA 89.9, QED 0.26
Compound (SMILES): CCCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(=O)CCC
InChIKey: JLLOYYUTCOWKHA-ZVLAZMDXSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 612.89, ALogP 8.91, HBA 5, HBD 1, PSA 89.9, QED 0.23
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: TUAXFVZNHOKOBU-KVIGGTCTSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 562.84, ALogP 7.72, HBA 4, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: CCFQEGNNIICFGK-JFQMWAIYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 717.99, ALogP 8.02, HBA 7, HBD 1, PSA 108, QED 0.17
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: TYTKMVRSFJJSES-ACGIUUOKSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 733.99, ALogP 7.72, HBA 8, HBD 2, PSA 128.23, QED 0.17
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H]([C@@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LQAZPYFSLMQMBV-NJUFWKICSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 474.73, ALogP 6.28, HBA 3, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H]([C@@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: HCEFWAAMVPGMAE-AZJMVCBMSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 564.85, ALogP 7.94, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H]([C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: HCEFWAAMVPGMAE-ZHIMQJOLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 564.85, ALogP 7.94, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PWSMDEUHKJXBGS-HLGZDHECSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 514.75, ALogP 6.78, HBA 4, HBD 2, PSA 83.83, QED 0.32
Compound (SMILES): CCOC(=O)CCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: SYNOAJJBNQHQJN-IGXJBCQUSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 570.86, ALogP 8.04, HBA 5, HBD 1, PSA 72.83, QED 0.2
Compound (SMILES): CNCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: CBOUOGWEDQDHDX-LVNUYWAMSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 513.81, ALogP 6.91, HBA 4, HBD 2, PSA 58.56, QED 0.24
Compound (SMILES): COc1cc(-c2ccc(NC(=O)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: WHNCUGUWTNNWNG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.42, ALogP 4.04, HBA 6, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): COc1cc(-c2ccc(NCc3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: IYBVVYDSPJBLTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 389.43, ALogP 4.4, HBA 6, HBD 1, PSA 64.86, QED 0.53
Compound (SMILES): COc1cc(-c2ccc(NC(C)(C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: ODXPUONRDWLUNA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.49, ALogP 5.13, HBA 6, HBD 1, PSA 64.86, QED 0.47
Compound (SMILES): COc1cc(-c2ccc(N[C@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: BXEVGYDNXQMVEH-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: BXEVGYDNXQMVEH-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: DERVTYVPPIHVAE-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 385.47, ALogP 4.82, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3cccc(F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: XFTYFMTVGVDSQJ-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccccc3F)nn2)ccc1-n1cnc(C)c1
InChIKey: PAINQWCUWYGDLM-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1ccc([C@H](C)Nc2ccc(-c3ccc(-n4cnc(C)c4)c(OC)c3)nn2)cc1
InChIKey: BLKFRQPKQRIEIZ-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.5, ALogP 4.83, HBA 7, HBD 1, PSA 74.09, QED 0.47
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(C(F)(F)F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: DYQVVZSVHYGEEV-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.47, ALogP 5.84, HBA 6, HBD 1, PSA 64.86, QED 0.4
Compound (SMILES): CC[C@H](Nc1ccc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nn1)c1ccc(F)cc1
InChIKey: LLKYYJXLVHQNLT-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.49, ALogP 5.35, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): COC[C@H](Nc1ccc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nn1)c1ccccc1
InChIKey: GSWDHTCUBCDGFJ-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.5, ALogP 4.45, HBA 7, HBD 1, PSA 74.09, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(N[C@H](c3ccc(F)cc3)C(C)(C)O)nn2)ccc1-n1cnc(C)c1
InChIKey: QZCNAJYWFLRHQU-XMMPIXPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.51, ALogP 4.71, HBA 7, HBD 2, PSA 85.09, QED 0.43
Compound (SMILES): COc1cc(-c2nnc(N[C@@H](C)c3ccc(F)cc3)c(C)c2C)ccc1-n1cnc(C)c1
InChIKey: PTPDKUBOKAKOCS-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 431.52, ALogP 5.58, HBA 6, HBD 1, PSA 64.86, QED 0.43
Compound (SMILES): COc1cc(-c2nnc(N[C@@H](C)c3ccc(F)cc3)cc2C)ccc1-n1cnc(C)c1
InChIKey: QKDRJHOOWYGFGP-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.49, ALogP 5.27, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): COc1cc(-c2cc(C)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: AXSVCBVCOHXIKI-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 417.49, ALogP 5.27, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): COc1cc(-c2cc(C#N)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: MPDYIKDDGORHNP-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 428.47, ALogP 4.83, HBA 7, HBD 1, PSA 88.65, QED 0.47
Compound (SMILES): CCc1cc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nnc1N[C@@H](C)c1ccc(F)cc1
InChIKey: XRVYEBMQBZZCDH-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 431.52, ALogP 5.52, HBA 6, HBD 1, PSA 64.86, QED 0.42
Compound (SMILES): COc1cc(-c2cc(C(C)C)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: QLZIPZSSIJMSKJ-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.54, ALogP 6.08, HBA 6, HBD 1, PSA 64.86, QED 0.37
Compound (SMILES): COc1cc(-c2cc(C(F)(F)F)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: AIJDRXMUQMQVQX-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.46, ALogP 5.98, HBA 6, HBD 1, PSA 64.86, QED 0.35
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cccc1F
InChIKey: GOZUPPYBSRVJCV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.21, ALogP 5.04, HBA 3, HBD 0, PSA 31.23, QED 0.53
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1c(F)cccc1F
InChIKey: NUCMFOMVSQZVCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 397.75, ALogP 4.93, HBA 3, HBD 0, PSA 31.23, QED 0.58
Compound (SMILES): Cc1cc(OCc2ccccc2)c(Br)c(=O)n1-c1c(Cl)cccc1Cl
InChIKey: LJRWEWAERUZBPM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 439.14, ALogP 5.79, HBA 3, HBD 0, PSA 31.23, QED 0.52
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: XUVDJQZPCLMEKX-NWMAJJNISA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SENP1 catalytic domain using RanGAP1 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by Western blot analysis
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 514.75, ALogP 6.63, HBA 4, HBD 2, PSA 83.83, QED 0.33
Compound (SMILES): CCOC(=O)COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: OTYANRQFXCFBSZ-QXQWIYNLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 542.8, ALogP 7.11, HBA 5, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C\c6ccc(Cl)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: VVRRKSVMSIMNKI-FSRLMPQOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 621.3, ALogP 10.15, HBA 3, HBD 1, PSA 63.6, QED 0.21
Compound (SMILES): COc1ccc(/C=C\C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1
InChIKey: SBQZKKBGRNQKBM-KBODKIPYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 616.88, ALogP 9.51, HBA 4, HBD 1, PSA 72.83, QED 0.2
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: WCXZTKJFWJFMJG-AOIBKUJJSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XTRKMZUNMCCXEL-RMZRDMGXSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 559.84, ALogP 9.36, HBA 4, HBD 1, PSA 58.89, QED 0.17
Compound (SMILES): COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CC(=O)O[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@H]58)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
InChIKey: YPRWDJLQPBDJAW-HHVNBPBNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by colorimetric Ellman's assay
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 732.88, ALogP 3.69, HBA 11, HBD 2, PSA 113.04, QED 0.44
Compound (SMILES): COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@H]58)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
InChIKey: IWNZQRZTZRLAFI-AYMQSLGUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by colorimetric Ellman's assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 702.9, ALogP 4.84, HBA 9, HBD 1, PSA 75.74, QED 0.44
Compound (SMILES): COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CC(=O)O[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@H]58)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
InChIKey: RTWXKEHPBLKFOG-DWQSJKKASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by colorimetric Ellman's assay
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 716.88, ALogP 4.37, HBA 10, HBD 1, PSA 92.81, QED 0.45
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2)c(Br)c(=O)n1-c1c(Cl)cccc1Cl
InChIKey: IJHZHMDMJCJCDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 457.13, ALogP 5.93, HBA 3, HBD 0, PSA 31.23, QED 0.49
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(Cl)cccc1Cl
InChIKey: PYTYOIVBADCUDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 475.12, ALogP 6.07, HBA 3, HBD 0, PSA 31.23, QED 0.46
Compound (SMILES): Cc1cccc(C)c1-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIKey: LZQSJJLHDYOERR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.28, ALogP 5.38, HBA 3, HBD 0, PSA 31.23, QED 0.55
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cc(N2CCN(C)CC2)cc1F
InChIKey: GLELDFVFRGSVIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 540.36, ALogP 4.8, HBA 5, HBD 0, PSA 37.71, QED 0.44
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1c(F)cc(N2CCN(C)CC2)cc1F
InChIKey: GQNDLBHAIXJGDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 495.9, ALogP 4.69, HBA 5, HBD 0, PSA 37.71, QED 0.48
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cc(N(C)C)cc1F
InChIKey: DZVQDZGSPICOEQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 485.28, ALogP 5.11, HBA 4, HBD 0, PSA 34.47, QED 0.47
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cc(O)cc1F
InChIKey: JOJCHTMOYUBWMZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 458.21, ALogP 4.75, HBA 4, HBD 1, PSA 51.46, QED 0.57
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cc(OCCO)cc1F
InChIKey: XCBLJZGLPCFIHU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 502.26, ALogP 4.41, HBA 5, HBD 1, PSA 60.69, QED 0.49
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cc(OCC(N)=O)cc1F
InChIKey: LOAZSAQHNGGVGI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 515.26, ALogP 3.91, HBA 5, HBD 1, PSA 83.55, QED 0.48
Compound (SMILES): O=c1c(Br)c(OCc2ccc(F)cc2F)cc(CO)n1-c1c(F)cccc1F
InChIKey: DGKNVUBVVYMFQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.21, ALogP 4.23, HBA 4, HBD 1, PSA 51.46, QED 0.58
Compound (SMILES): O=c1c(Cl)c(OCc2ccc(F)cc2F)cc(CO)n1-c1c(F)cccc1F
InChIKey: FLFQSJTVQZCKBB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 413.75, ALogP 4.12, HBA 4, HBD 1, PSA 51.46, QED 0.64
Compound (SMILES): CN(C)Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cccc1F
InChIKey: CDUZXXAHLSHGLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 485.28, ALogP 4.8, HBA 4, HBD 0, PSA 34.47, QED 0.47
Compound (SMILES): CN(C)Cc1cc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1c(F)cccc1F
InChIKey: IBAUPDOUTIJFLI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.82, ALogP 4.69, HBA 4, HBD 0, PSA 34.47, QED 0.52
Compound (SMILES): O=c1c(Br)c(OCc2ccc(F)cc2F)cc(CN2CCOCC2)n1-c1c(F)cccc1F
InChIKey: VOHOPAKYZONLJH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 527.31, ALogP 4.57, HBA 5, HBD 0, PSA 43.7, QED 0.44
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1ccc(CN)cc1
InChIKey: JAFXDGNFYSNBTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 435.27, ALogP 4.22, HBA 4, HBD 1, PSA 57.25, QED 0.65
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cccc(CN)c1
InChIKey: KTPQPAGLITZOAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 435.27, ALogP 4.22, HBA 4, HBD 1, PSA 57.25, QED 0.65
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1ccc(CNC(=O)CO)cc1
InChIKey: JESFQUFDGVEOJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 493.3, ALogP 3.37, HBA 5, HBD 2, PSA 80.56, QED 0.53
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cccc(CNC(=O)CO)c1
InChIKey: NGFYEFJECXILPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 493.3, ALogP 3.37, HBA 5, HBD 2, PSA 80.56, QED 0.53
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1ccc(CNC(=O)CN)cc1
InChIKey: OQONUBYQAGAVSN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 492.32, ALogP 3.34, HBA 5, HBD 2, PSA 86.35, QED 0.53
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cccc(CNC(=O)CN)c1
InChIKey: MNWSLSMYDZPEOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 492.32, ALogP 3.34, HBA 5, HBD 2, PSA 86.35, QED 0.53
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1ccc(CNC(N)=O)cc1
InChIKey: BNTHWKPSWWCAAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 478.29, ALogP 3.93, HBA 4, HBD 2, PSA 86.35, QED 0.56
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cccc(CNC(N)=O)c1
InChIKey: VSRXOYUFPAOENW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 478.29, ALogP 3.93, HBA 4, HBD 2, PSA 86.35, QED 0.56
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1ccc(C(N)=O)cc1
InChIKey: SDCBHCVRLBVZQX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 449.25, ALogP 3.86, HBA 4, HBD 1, PSA 74.32, QED 0.64
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cccc(C(N)=O)c1
InChIKey: SFIVNQRKHWCDQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.25, ALogP 3.86, HBA 4, HBD 1, PSA 74.32, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)cc1
InChIKey: FYYYZUBSDRZBNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 463.28, ALogP 4.13, HBA 4, HBD 1, PSA 60.33, QED 0.62
Compound (SMILES): CNC(=O)c1cccc(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIKey: KZKMIYIQLWQAOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 463.28, ALogP 4.13, HBA 4, HBD 1, PSA 60.33, QED 0.62
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1ccc(C(=O)N(C)C)cc1
InChIKey: NVMCMJXEIXUXHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 477.31, ALogP 4.47, HBA 4, HBD 0, PSA 51.54, QED 0.55
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cccc(C(=O)N(C)C)c1
InChIKey: VOSUOERWSOSNOR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 477.31, ALogP 4.47, HBA 4, HBD 0, PSA 51.54, QED 0.55
Compound (SMILES): CCCCC[C@H](O)/C=C/CCCCCCCc1cccc(O)c1C(=O)O
InChIKey: VHQRJUBBALXICA-SKTWIKFTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 3182 nM (pChEMBL 5.5)
Descriptors: MW 362.51, ALogP 5.47, HBA 3, HBD 3, PSA 77.76, QED 0.3
Compound (SMILES): CCCC/C=C\CCCCCCCCCc1cccc(O)c1
InChIKey: QSNFYOWSNHPPKG-WAYWQWQTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 17224 nM (pChEMBL 4.760000228881836)
Descriptors: MW 302.5, ALogP 6.8, HBA 1, HBD 1, PSA 20.23, QED 0.31
Compound (SMILES): COC(=O)c1cc2c(OCc3ccccc3)cc(N)cc2[nH]1
InChIKey: NBZWXYFEPDOJNW-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase by high throughput screening method
Measurement: IC50 = 22440 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.33, ALogP 3.12, HBA 4, HBD 2, PSA 77.34, QED 0.57