lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(N2C[C@@H](C)n3nc(COc4ccc(Cl)cn4)cc3C2=O)c1
InChIKey: ASPTVCAIZUMSQD-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 382.85, ALogP 4.04, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): Cc1ccc(N2C[C@@H](C)n3nc(COc4ccc(Cl)cn4)cc3C2=O)cc1
InChIKey: XMWGQJFOSNUREQ-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.85, ALogP 4.04, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): COc1ccccc1N1C[C@@H](C)n2nc(COc3ccc(Cl)cn3)cc2C1=O
InChIKey: IOPFZRYSJBAJKW-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.85, ALogP 3.74, HBA 6, HBD 0, PSA 69.48, QED 0.65
Compound (SMILES): COc1cccc(N2C[C@@H](C)n3nc(COc4ccc(Cl)cn4)cc3C2=O)c1
InChIKey: HDKXWARCXQYIAT-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 398.85, ALogP 3.74, HBA 6, HBD 0, PSA 69.48, QED 0.65
Compound (SMILES): COc1ccc(N2C[C@@H](C)n3nc(COc4ccc(Cl)cn4)cc3C2=O)cc1
InChIKey: KTTFNCDLAAHIHN-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 398.85, ALogP 3.74, HBA 6, HBD 0, PSA 69.48, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2ccccc2C#N)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: ZTKANWJSMJTJIC-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.83, ALogP 3.6, HBA 6, HBD 0, PSA 84.04, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2cccc(C#N)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: QFDLOJXOFDOYRQ-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.83, ALogP 3.6, HBA 6, HBD 0, PSA 84.04, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)cc2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: XBGXSTYESQRXGS-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 393.83, ALogP 3.6, HBA 6, HBD 0, PSA 84.04, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2cccc(F)c2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: HQCZMAMHDUZIQK-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 404.8, ALogP 4.01, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: DEYTYOJBAMNYIF-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 404.8, ALogP 4.01, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2c(F)cccc2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: CYHGCAMRFRTVNB-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.8, ALogP 4.01, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2cc(F)cc(F)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: NVEKCDJVMYTAFR-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.8, ALogP 4.01, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2cc(F)ccc2C#N)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: RCDQKVBDSTXSDA-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.82, ALogP 3.74, HBA 6, HBD 0, PSA 84.04, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2cc(F)cc(C#N)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: QIYBZCGKVJEWIW-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 1044 nM (pChEMBL 5.980000019073486)
Descriptors: MW 411.82, ALogP 3.74, HBA 6, HBD 0, PSA 84.04, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2ccccn2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: XMCQBEJBDBCTHO-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.81, ALogP 3.13, HBA 6, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2cccnc2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: KTBLRMYPCXFORO-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.81, ALogP 3.13, HBA 6, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ncccc2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: JPFLOHQXYYSEHH-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.8, ALogP 3.27, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2ncccc2C#N)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: JOMMDPIYNHVGJE-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.82, ALogP 3, HBA 7, HBD 0, PSA 96.93, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cn2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: FGVQJXXTURXJIB-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.8, ALogP 3.27, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2cccc(F)n2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: GHEHJUABDKEKSE-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.8, ALogP 3.27, HBA 6, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2cccnc2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: RXRVCJFGSOVYLG-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.8, ALogP 3.27, HBA 6, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2cnccc2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: LSJJGFNMKOEQBS-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.8, ALogP 3.27, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2cncc(F)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: TZPFLHIVLZVLGJ-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.8, ALogP 3.27, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2cncc(C#N)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: ULJHVEYTERUWJO-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.82, ALogP 3, HBA 7, HBD 0, PSA 96.93, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)nc2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: OYWFMCXPXSPBMQ-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.8, ALogP 3.27, HBA 6, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): C=CC(=O)N1CCCC1c1ccco1
InChIKey: ZUUFKTBKSJLWIP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src C277S, C483S, S496S mutant (unknown origin)
Measurement: Ki = 160000 nM (pChEMBL 3.799999952316284)
Descriptors: MW 191.23, ALogP 2.13, HBA 2, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: VOOPOKNKDBQJPB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 349.4, ALogP 3.52, HBA 6, HBD 4, PSA 107.62, QED 0.54
Compound (SMILES): O=C(CCS)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: HOQRDOJMKQYQRN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src C277S, C483S, S496S mutant (unknown origin)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.49, ALogP 3.82, HBA 7, HBD 5, PSA 107.62, QED 0.37
Compound (SMILES): CCCC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: PYCBKUUFGVDPOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl (unknown origin)
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 377.45, ALogP 4.3, HBA 6, HBD 4, PSA 107.62, QED 0.47
Compound (SMILES): CN1CCN(C(=O)CCSCCC(=O)Nc2cccc(Nc3nccc(Nc4cc(C5CC5)[nH]n4)n3)c2)C(c2ccccc2)C1
InChIKey: DVTRVQNSMOJXCM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src C277S, C483S, S496S mutant (unknown origin)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 625.8, ALogP 5.53, HBA 9, HBD 4, PSA 131.17, QED 0.14
Compound (SMILES): CN1CCN(C(=O)CCCCCC(=O)Nc2cccc(Nc3nccc(Nc4cc(C5CC5)[nH]n4)n3)c2)C(c2ccccc2)C1
InChIKey: IIUNRDLMIHCWET-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 607.76, ALogP 5.97, HBA 8, HBD 4, PSA 131.17, QED 0.14
Compound (SMILES): O=C(CCCCCC(=O)N1CCCC1c1ccco1)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: DMXWTHVOLSODIU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin)
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 568.68, ALogP 6.41, HBA 8, HBD 4, PSA 141.07, QED 0.14
Compound (SMILES): CC(NC(=O)CCCCCC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1)c1ccco1
InChIKey: VKMLXLHRFKTEPP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 542.64, ALogP 5.92, HBA 8, HBD 5, PSA 149.86, QED 0.12
Compound (SMILES): O=C(CCCCCC(=O)N1CCC[C@H]1c1ccco1)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: DMXWTHVOLSODIU-VWLOTQADSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin)
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 568.68, ALogP 6.41, HBA 8, HBD 4, PSA 141.07, QED 0.14
Compound (SMILES): O=C(CCCCCC(=O)N1CCC[C@@H]1c1ccco1)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: DMXWTHVOLSODIU-RUZDIDTESA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck (unknown origin)
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 568.68, ALogP 6.41, HBA 8, HBD 4, PSA 141.07, QED 0.14
Compound (SMILES): C[C@H](NC(=O)CCCCCC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1)c1ccco1
InChIKey: VKMLXLHRFKTEPP-IBGZPJMESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin)
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 542.64, ALogP 5.92, HBA 8, HBD 5, PSA 149.86, QED 0.12
Compound (SMILES): C[C@@H](NC(=O)CCCCCC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1)c1ccco1
InChIKey: VKMLXLHRFKTEPP-LJQANCHMSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck (unknown origin)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 542.64, ALogP 5.92, HBA 8, HBD 5, PSA 149.86, QED 0.12
Compound (SMILES): CC1(C)N=C(c2ccc(-c3ccc4[nH]ccc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
InChIKey: YUWNTCLBUZQGFQ-GOSISDBHSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of fatty acid synthase (unknown origin) by scintillation proximity assay
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 454.57, ALogP 4.46, HBA 3, HBD 1, PSA 68.77, QED 0.62
Compound (SMILES): CC1(C)N=C(c2ccc(-c3ccc4cccnc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
InChIKey: YIALDVKIZRKENL-LJQANCHMSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of fatty acid synthase (unknown origin) by scintillation proximity assay
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 466.59, ALogP 4.53, HBA 4, HBD 0, PSA 65.87, QED 0.56
Compound (SMILES): CC1(C)N=C(c2ccc(-c3ccc4cccc(F)c4c3)cc2)N(CC2CN(C(=O)C3CC3)C2)C1=O
InChIKey: JBJNFIPNVKPXEA-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of fatty acid synthase (unknown origin) by scintillation proximity assay
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 469.56, ALogP 4.88, HBA 3, HBD 0, PSA 52.98, QED 0.53
Compound (SMILES): Cn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)c(F)c3)ccc21
InChIKey: HUYQXQKANYTHPW-QGZVFWFLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of fatty acid synthase (unknown origin) by scintillation proximity assay
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 487.58, ALogP 4.01, HBA 5, HBD 0, PSA 70.8, QED 0.55
Compound (SMILES): CC1(C)N=C(c2ccc(-c3nc4ccccc4[nH]3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
InChIKey: HNKOYAPWTRZUNN-QGZVFWFLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of fatty acid synthase (unknown origin) by scintillation proximity assay
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 455.56, ALogP 3.86, HBA 4, HBD 1, PSA 81.66, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(C(=O)C5(O)CC5)C4)c(F)c3)cc2)cn1
InChIKey: PXRDSWCMKCLNIA-LJQANCHMSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of fatty acid synthase (unknown origin) by scintillation proximity assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 529.62, ALogP 3.63, HBA 6, HBD 1, PSA 91.03, QED 0.53
Compound (SMILES): CNCc1ccc(-c2[nH]c3cccc4c3c2C(=O)NNC4=O)cc1
InChIKey: CWEDJXYOHUIUML-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 2697 nM (pChEMBL 5.570000171661377)
Descriptors: MW 320.35, ALogP 1.94, HBA 3, HBD 4, PSA 86.02, QED 0.59
Compound (SMILES): CC(C)NCc1ccc(-c2[nH]c3cccc4c3c2C(=O)NNC4=O)cc1
InChIKey: JKTIWQKWRMMZOA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 11292 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.41, ALogP 2.72, HBA 3, HBD 4, PSA 86.02, QED 0.58
Compound (SMILES): CCCCNCc1ccc(-c2[nH]c3cccc4c3c2C(=O)NNC4=O)cc1
InChIKey: PYDPELONKUWGFG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 249.7 nM (pChEMBL 6.599999904632568)
Descriptors: MW 362.43, ALogP 3.11, HBA 3, HBD 4, PSA 86.02, QED 0.51
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2C(=O)NNC4=O)cc1
InChIKey: HCDRGKUOZOZNLB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 6.643 nM (pChEMBL 8.180000305175781)
Descriptors: MW 338.34, ALogP 2.08, HBA 3, HBD 4, PSA 86.02, QED 0.59
Compound (SMILES): CCCNCc1ccc(-c2[nH]c3cc(F)cc4c3c2C(=O)NNC4=O)cc1
InChIKey: BWBCZUIOZISGAA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 3.501 nM (pChEMBL 8.460000038146973)
Descriptors: MW 366.4, ALogP 2.86, HBA 3, HBD 4, PSA 86.02, QED 0.52
Compound (SMILES): CCCCNCc1ccc(-c2[nH]c3cc(F)cc4c3c2C(=O)NNC4=O)cc1
InChIKey: JHKQQJFNVQMWOX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 2.416 nM (pChEMBL 8.619999885559082)
Descriptors: MW 380.42, ALogP 3.25, HBA 3, HBD 4, PSA 86.02, QED 0.5
Compound (SMILES): CCCNCc1ccc(-c2cc3c4c(c[nH]c4c2)C(=O)NNC3=O)cc1
InChIKey: CGZHCBPBPMDDBM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 137.6 nM (pChEMBL 6.860000133514404)
Descriptors: MW 348.41, ALogP 2.72, HBA 3, HBD 4, PSA 86.02, QED 0.53
Compound (SMILES): CC(C)NCc1ccc(-c2cc3c4c(c[nH]c4c2)C(=O)NNC3=O)cc1
InChIKey: ZQOZVYMUXRFTNB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 465.4 nM (pChEMBL 6.329999923706055)
Descriptors: MW 348.41, ALogP 2.72, HBA 3, HBD 4, PSA 86.02, QED 0.58
Compound (SMILES): CCCCNCc1ccc(-c2cc3c4c(c[nH]c4c2)C(=O)NNC3=O)cc1
InChIKey: OBMAFOSIVNPHRQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 35.44 nM (pChEMBL 7.449999809265137)
Descriptors: MW 362.43, ALogP 3.11, HBA 3, HBD 4, PSA 86.02, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O
InChIKey: ZXBJGVKYUXGMIU-WYPAPEJYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Inhibition of Nrf2 (unknown origin)
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 867.82, ALogP -4.19, HBA 13, HBD 13, PSA 410.43, QED 0.04
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)c1cc(=O)[nH]c2ccccc12
InChIKey: COLHTAJZZCFZDN-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UH17
Assay: Inhibition of recombinant APOBEC3B (unknown origin) expressed in HEK293 cells assessed as reduction in cytosine deaminase activity using 5'-6-FAM and 3'-TAMRA quench molecule tagged cytosine-containing single-stranded DNA substrate incubated for 2 hrs by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.38, ALogP 2.69, HBA 6, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): CC(=O)/C=C\C(=O)c1cc(C(=O)Nc2nnc(-c3ccncc3)s2)c2ccccc2n1
InChIKey: HJOUTBMLNFVQDG-SREVYHEPSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: Inhibition of APOBEC3G (unknown origin) using ssDNA oligomer 5'-6-FAM-AAA-TAT-TCC-CTA-ATA-GAT-AAT-GTG-A-TAMRA-3' by fluorescence-based deamination assay
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.46, ALogP 3.73, HBA 8, HBD 1, PSA 114.8, QED 0.37
Compound (SMILES): c1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: PQZOJXYSZWLDNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 336.4, ALogP 5.08, HBA 3, HBD 1, PSA 46.5, QED 0.5
Compound (SMILES): Fc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: IIENEOKAKZAFCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 354.39, ALogP 5.22, HBA 3, HBD 1, PSA 46.5, QED 0.48
Compound (SMILES): Clc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: AYJWEYGACPJTGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.84, ALogP 5.74, HBA 3, HBD 1, PSA 46.5, QED 0.44
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: OIURMUZLFZOZIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 366.42, ALogP 5.09, HBA 4, HBD 1, PSA 55.73, QED 0.48
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: KFGVCKLINBSYTQ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 422.49, ALogP 2.24, HBA 7, HBD 3, PSA 126.23, QED 0.54
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(CN(C)C)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: PUQFAZBAPCKZKN-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 479.59, ALogP 3.11, HBA 7, HBD 2, PSA 106.69, QED 0.56
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: UXIGAYGUDGBPOS-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 450.54, ALogP 2.84, HBA 7, HBD 2, PSA 103.45, QED 0.56
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: LBMPEUDJKWLTOC-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.46, ALogP 1.99, HBA 7, HBD 3, PSA 126.23, QED 0.56
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: DEEIBAOTOOOOIG-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 436.52, ALogP 2.59, HBA 7, HBD 2, PSA 103.45, QED 0.59
Compound (SMILES): COC(=O)COc1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: DRRUMZPUGPNKLX-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 480.57, ALogP 2.61, HBA 8, HBD 2, PSA 112.68, QED 0.47
Compound (SMILES): COC(=O)Cc1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: QSSKKSGGXPWDPC-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 464.57, ALogP 2.77, HBA 7, HBD 2, PSA 103.45, QED 0.52
Compound (SMILES): COC(=O)c1ccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)cc1
InChIKey: SNUDLLACDRMNDB-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 450.54, ALogP 2.84, HBA 7, HBD 2, PSA 103.45, QED 0.56
Compound (SMILES): CCCOC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: PQVIVJUHYDLYRA-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 478.6, ALogP 3.62, HBA 7, HBD 2, PSA 103.45, QED 0.48
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(CN(C)C)(C(=O)Nc4cccc(C(=O)OC(C)C)c4)CC3)c12
InChIKey: UMDIEKHQTFPTBH-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 478.6, ALogP 3.62, HBA 7, HBD 2, PSA 103.45, QED 0.5
Compound (SMILES): CCC(C)OC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: ZCVGUOHAEJQFRY-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 492.62, ALogP 4.01, HBA 7, HBD 2, PSA 103.45, QED 0.46
Compound (SMILES): C#CCOC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: HFBCKXXEXNDPEJ-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 474.57, ALogP 2.84, HBA 7, HBD 2, PSA 103.45, QED 0.4
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]ccc34)CC2)c1
InChIKey: SOGKOUURZPAQPP-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.52, ALogP 2.53, HBA 7, HBD 2, PSA 103.45, QED 0.57
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]ncc34)CC2)c1
InChIKey: VUTDBZFATUOXQL-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 437.5, ALogP 1.93, HBA 8, HBD 2, PSA 116.34, QED 0.56
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ccnc4[nH]ncc34)CC2)c1
InChIKey: UMQNZSBIZJEBSD-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 436.52, ALogP 2.53, HBA 7, HBD 2, PSA 103.45, QED 0.57
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4c3CC(=O)N4)CC2)c1
InChIKey: SGTQAYSNMALFSG-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 452.52, ALogP 1.54, HBA 8, HBD 2, PSA 116.76, QED 0.63
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N)CCN(c3ncnc4[nH]ccc34)CC2)c1
InChIKey: NEAFSODAYAUEGX-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 394.44, ALogP 1.68, HBA 7, HBD 3, PSA 126.23, QED 0.57
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N)CCN(c3ccncn3)CC2)c1
InChIKey: AUHOGGLIKKHJMN-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 1.2, HBA 7, HBD 2, PSA 110.44, QED 0.79
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N)CCN(c3cc(N)ncn3)CC2)c1
InChIKey: WLWQRWYWHSJFFX-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 370.41, ALogP 0.78, HBA 8, HBD 3, PSA 136.46, QED 0.67
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N)CCN(c3ccnc(N)n3)CC2)c1
InChIKey: IDQFWWKUZNCJCP-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.41, ALogP 0.78, HBA 8, HBD 3, PSA 136.46, QED 0.67
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N)CCN(c3cc(NC(C)=O)ncn3)CC2)c1
InChIKey: WRWOUEHJMWGBKY-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 412.45, ALogP 1.16, HBA 8, HBD 3, PSA 139.54, QED 0.62
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N)CCN(c3ccnc(NC(C)=O)n3)CC2)c1
InChIKey: DFNYHODYPRNKAK-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.45, ALogP 1.16, HBA 8, HBD 3, PSA 139.54, QED 0.62
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C#N)c34)CC2)c1
InChIKey: UVPTTYAFVRRFMP-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.53, ALogP 2.4, HBA 8, HBD 2, PSA 127.24, QED 0.54
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(F)c34)CC2)c1
InChIKey: HXOGWFKVKCOUQG-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 454.51, ALogP 2.67, HBA 7, HBD 2, PSA 103.45, QED 0.55
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]c(C)cc34)CC2)c1
InChIKey: SXLCBECQMMDJSN-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 450.54, ALogP 2.84, HBA 7, HBD 2, PSA 103.45, QED 0.56
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]c(C)c(C)c34)CC2)c1
InChIKey: RKAKGPYRNHXPDK-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 464.57, ALogP 3.15, HBA 7, HBD 2, PSA 103.45, QED 0.54
Compound (SMILES): Cc1[nH]c2ncnc(N3CCC(CN(C)C)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c2c1C
InChIKey: PRNCXCNGOBQGGJ-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 493.61, ALogP 3.42, HBA 7, HBD 2, PSA 106.69, QED 0.54
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)CC1
InChIKey: AEEYORYVZURZQF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 387.51, ALogP 2.65, HBA 4, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccn4)cc3)cc2)CC1
InChIKey: HRZAGAILOLRXSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 464.59, ALogP 3.72, HBA 5, HBD 1, PSA 82.61, QED 0.6
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ncccc4Cl)cc3)cc2)CC1
InChIKey: UGCFKPPYWIWBCC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 499.04, ALogP 4.37, HBA 5, HBD 1, PSA 82.61, QED 0.55
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1
InChIKey: PYHXVRKSQDWXQT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 443.61, ALogP 3.95, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: YROPNRUDQUOOPK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 455.5, ALogP 3.67, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)CC1
InChIKey: PWIYPVAYSYHZKP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 455.5, ALogP 3.67, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: KPSDYCNOHQFWBV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.56, ALogP 3.22, HBA 5, HBD 1, PSA 86.79, QED 0.67
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: XWEFJGFRMURPJD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.45, ALogP 4.12, HBA 3, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: PHJSLRWVEGAQCS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 372.37, ALogP 3.21, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(S(F)(F)(F)(F)F)cc3)cc2)CC1
InChIKey: LXVDSGFXMXYFGL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 513.55, ALogP 5.31, HBA 4, HBD 1, PSA 69.72, QED 0.53
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3F)cc2)CC1
InChIKey: WSFUPQUIXPXWMK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 473.49, ALogP 3.81, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2)CC1
InChIKey: WEGWEPDJXGVTOV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 523.5, ALogP 4.69, HBA 4, HBD 1, PSA 69.72, QED 0.58
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)CC1
InChIKey: KORKKQLDGMHNKO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Antagonist activity at human TRPV3 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-stimulated calcium flux after 10 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 500.5, ALogP 3.58, HBA 6, HBD 1, PSA 112.86, QED 0.48
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3N)cc2)CC1
InChIKey: ASXXXKKFWFXHCU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 470.52, ALogP 3.25, HBA 5, HBD 2, PSA 95.74, QED 0.65
Compound (SMILES): COc1nn(Cc2ccc(NC(=O)c3ccccc3)cc2)c(=O)o1
InChIKey: RNMXDOINOBDDHI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL expressed in HEK293 cells pre-incubated for 10 mins before 2-AG substrate addition by HPLC method
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 325.32, ALogP 2.15, HBA 6, HBD 1, PSA 86.36, QED 0.78
Compound (SMILES): COc1nn(Cc2cccc(OCc3ccccc3)c2)c(=O)o1
InChIKey: ZZCFHWVVOIYUPY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL expressed in HEK293 cells pre-incubated for 10 mins before 2-AG substrate addition by HPLC method
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 312.32, ALogP 2.47, HBA 6, HBD 0, PSA 66.49, QED 0.7
Compound (SMILES): COc1nn(Cc2ccc(OCc3ccccc3)cc2)c(=O)o1
InChIKey: FIJCLIUDXNOIRR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL expressed in HEK293 cells pre-incubated for 10 mins before 2-AG substrate addition by HPLC method
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 312.32, ALogP 2.47, HBA 6, HBD 0, PSA 66.49, QED 0.7
Compound (SMILES): COC(=O)c1cccc(Cn2nc(OC)oc2=O)c1
InChIKey: KFEKUNAXCTXUQK-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cells assessed as reduction in glycerol production from 1-AG hydrolysis pre-incubated for 30 mins before 1-AG substrate addition and measured 90 mins post substrate addition by fluorescence method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 264.24, ALogP 0.68, HBA 7, HBD 0, PSA 83.56, QED 0.75
Compound (SMILES): COC(=O)c1ccc(Cn2nc(OC)oc2=O)cc1
InChIKey: MRHAKBQFSSMSNA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in COS7 cell membranes pre-incubated for 10 mins before [3H]-AEA substrate addition by liquid scintillation counting
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 264.24, ALogP 0.68, HBA 7, HBD 0, PSA 83.56, QED 0.75
Compound (SMILES): COc1nn(Cc2cccc(C(F)(F)F)c2)c(=O)o1
InChIKey: CGKWLHNTAWLNMM-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cells assessed as reduction in glycerol production from 1-AG hydrolysis pre-incubated for 30 mins before 1-AG substrate addition and measured 90 mins post substrate addition by fluorescence method
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 274.2, ALogP 1.91, HBA 5, HBD 0, PSA 57.26, QED 0.86
Compound (SMILES): CN(C(=O)Oc1nsnc1N1CCOCC1)C1CCCCCCC1
InChIKey: WKSHMJCYWFOADB-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cells assessed as reduction in glycerol production from 1-AG hydrolysis pre-incubated for 30 mins before 1-AG substrate addition and measured 90 mins post substrate addition by fluorescence method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 354.48, ALogP 2.92, HBA 7, HBD 0, PSA 67.79, QED 0.83
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)NCCc4cccc(F)c4)cc3C2)c1
InChIKey: XEIUUMULWZILRT-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin) assessed as effect on incorporation of [1-14C]decanoyl moiety into TG using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 468.55, ALogP 3.44, HBA 4, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)N(C)CCc4cccc(F)c4)cc3C2)c1
InChIKey: ICQFQLQNFMRRHO-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates pre-incubated for 30 mins before substrate addition
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 482.58, ALogP 3.78, HBA 4, HBD 0, PSA 66.92, QED 0.49
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C)n4)cc3C2)c1
InChIKey: VHUSJVLSWADZEZ-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates pre-incubated for 30 mins before substrate addition
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.49, ALogP 1.71, HBA 7, HBD 1, PSA 106.42, QED 0.64
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(-c5ccccc5)n4)cc3C2)c1
InChIKey: ZKPCQQJNPFDGAQ-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates pre-incubated for 30 mins before substrate addition
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 489.56, ALogP 3.16, HBA 7, HBD 1, PSA 106.42, QED 0.43
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(-c5ccc(F)cc5)n4)cc3C2)c1
InChIKey: MMIVSGRTVAIABY-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates pre-incubated for 30 mins before substrate addition
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 507.55, ALogP 3.3, HBA 7, HBD 1, PSA 106.42, QED 0.41
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C(C)C)n4)cc3C2)c1
InChIKey: BKDWQJQLUAPSEF-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates pre-incubated for 30 mins before substrate addition
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 455.54, ALogP 2.75, HBA 7, HBD 1, PSA 106.42, QED 0.59