lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(C#N)ccc3CN3CCCC3)nc2-c2ccc3ncnn3c2)n1
InChIKey: WKDQUOATEFNKLP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 489.59, ALogP 4.57, HBA 8, HBD 2, PSA 110.82, QED 0.34
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(C#N)ccc3CN3CCOCC3)nc2-c2ccc3ncnn3c2)n1
InChIKey: RARPNWVPJDMGQD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 505.59, ALogP 3.81, HBA 9, HBD 2, PSA 120.05, QED 0.34
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)CS(=O)(=O)Nc3ccccc3)cc2F)c1Cl
InChIKey: RPCALHKREKEQGZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu:Tyr (4:1) as substrate after 60 mins by ELISA
Measurement: IC50 = 290.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 450.88, ALogP 3.63, HBA 6, HBD 3, PSA 123.41, QED 0.5
Compound (SMILES): Cc1ccc(NS(=O)(=O)CC(=O)Nc2ccc(Oc3ccnc(N)c3Cl)c(F)c2)cc1
InChIKey: FBCIIFJOQXBPLN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu:Tyr (4:1) as substrate after 60 mins by ELISA
Measurement: IC50 = 494.7 nM (pChEMBL 6.309999942779541)
Descriptors: MW 464.91, ALogP 3.94, HBA 6, HBD 3, PSA 123.41, QED 0.49
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)CS(=O)(=O)Nc3ccc(F)cc3)cc2F)c1Cl
InChIKey: NKTREGKXUYHZSD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu:Tyr (4:1) as substrate after 60 mins by ELISA
Measurement: IC50 = 373.2 nM (pChEMBL 6.429999828338623)
Descriptors: MW 468.87, ALogP 3.77, HBA 6, HBD 3, PSA 123.41, QED 0.48
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)C3CCCN(c4ccccc4)S3(=O)=O)cc2F)c1Cl
InChIKey: OHFHOBRCFXSMOB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu:Tyr (4:1) as substrate after 60 mins by ELISA
Measurement: IC50 = 168.7 nM (pChEMBL 6.769999980926514)
Descriptors: MW 490.94, ALogP 4.19, HBA 6, HBD 2, PSA 114.62, QED 0.55
Compound (SMILES): Cc1ccc(N2CCCC(C(=O)Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)S2(=O)=O)cc1
InChIKey: RKLPFFXNQXCINY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu:Tyr (4:1) as substrate after 60 mins by ELISA
Measurement: IC50 = 165.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 504.97, ALogP 4.49, HBA 6, HBD 2, PSA 114.62, QED 0.53
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)C3CCCN(c4ccc(F)cc4)S3(=O)=O)cc2F)c1Cl
InChIKey: DCOWPNWNWVEDDO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu:Tyr (4:1) as substrate after 60 mins by ELISA
Measurement: IC50 = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 508.93, ALogP 4.33, HBA 6, HBD 2, PSA 114.62, QED 0.53
Compound (SMILES): Nc1nccc(Oc2ccc(NS(=O)(=O)CC(=O)Nc3ccccc3)cc2F)c1Cl
InChIKey: KDWFFYHTHVNERD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu:Tyr (4:1) as substrate after 60 mins by ELISA
Measurement: IC50 = 100.8 nM (pChEMBL 7)
Descriptors: MW 450.88, ALogP 3.63, HBA 6, HBD 3, PSA 123.41, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CS(=O)(=O)Nc2ccc(Oc3ccnc(N)c3Cl)c(F)c2)cc1
InChIKey: MTWMWENEOINKQA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu:Tyr (4:1) as substrate after 60 mins by ELISA
Measurement: IC50 = 1044 nM (pChEMBL 5.980000019073486)
Descriptors: MW 464.91, ALogP 3.94, HBA 6, HBD 3, PSA 123.41, QED 0.49
Compound (SMILES): Nc1nccc(Oc2ccc(NS(=O)(=O)CC(=O)Nc3ccc(F)cc3)cc2F)c1Cl
InChIKey: QOUOYNURHVCWJS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu:Tyr (4:1) as substrate after 60 mins by ELISA
Measurement: IC50 = 432.9 nM (pChEMBL 6.360000133514404)
Descriptors: MW 468.87, ALogP 3.77, HBA 6, HBD 3, PSA 123.41, QED 0.48
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)C3CCCN(c4ccc(F)cc4)C3=O)cc2F)c1Cl
InChIKey: CRXWIOHZDSNJQU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu:Tyr (4:1) as substrate after 60 mins by ELISA
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 472.88, ALogP 4.77, HBA 5, HBD 2, PSA 97.55, QED 0.52
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)C3(Cl)CCCN(c4ccc(F)cc4)C3=O)cc2F)c1Cl
InChIKey: NMUOJDWOISQZJO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu:Tyr (4:1) as substrate after 60 mins by ELISA
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 507.32, ALogP 5.13, HBA 5, HBD 2, PSA 97.55, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: WTOODTUDJHPCPW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu:Tyr (4:1) as substrate after 60 mins by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.41, ALogP 4.43, HBA 6, HBD 2, PSA 101.9, QED 0.4
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)n2)c(F)c1
InChIKey: VRNHMGNOIUXVHJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu:Tyr (4:1) as substrate after 60 mins by ELISA
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 479.44, ALogP 3.93, HBA 8, HBD 2, PSA 121.36, QED 0.41
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1
InChIKey: HYZYPROWAFJCGI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu:Tyr (4:1) as substrate after 60 mins by ELISA
Measurement: IC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503.47, ALogP 4.83, HBA 7, HBD 2, PSA 111.13, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(I)ccn(-c5ccc(F)cc5)c4=O)cc3F)c2cc1OC
InChIKey: YARRECJIJYGRPI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu:Tyr (4:1) as substrate after 60 mins by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 655.39, ALogP 6.33, HBA 7, HBD 1, PSA 91.68, QED 0.21
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: BUHYMMMIXQXDNJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu:Tyr (4:1) as substrate after 60 mins by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 573.55, ALogP 6.12, HBA 8, HBD 1, PSA 100.91, QED 0.23
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(OC)ccn(-c5ccc(F)cc5)c4=O)cc3F)c2cc1OC
InChIKey: WJERAQUDBCLVIR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu:Tyr (4:1) as substrate after 60 mins by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 559.53, ALogP 5.73, HBA 8, HBD 1, PSA 100.91, QED 0.26
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)N5CCN(c6ccc(F)cc6)C5=O)cc4F)c3s2)c1
InChIKey: WWJYHVSOOPPZAQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 576.65, ALogP 6.89, HBA 7, HBD 1, PSA 75.52, QED 0.22
Compound (SMILES): O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1ccccc1Cl)c1cccc2c1OCCO2
InChIKey: XFRYVBLZKUQTHU-HJWRWDBZSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 455.85, ALogP 4.24, HBA 8, HBD 0, PSA 105.72, QED 0.3
Compound (SMILES): COc1cc2c(CCNC(C)=O)c(C)[nH]c2cc1Cl
InChIKey: GJIFXQUAUXBPKZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in African green monkey COS7 cells
Measurement: Ki = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 280.75, ALogP 2.82, HBA 2, HBD 2, PSA 54.12, QED 0.9
Compound (SMILES): CCCNC(=O)CCCc1cccc2c1SCCO2
InChIKey: GAGHAWGRMAYWML-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to MT1 receptor (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 279.4, ALogP 3.02, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)c3c2c1[C@@H](CNC(C)=O)CC3
InChIKey: DUNRUGPYEDPFRL-LLVKDONJSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at MT1 receptor (unknown origin) expressed in mouse NIH3T3 cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 330.38, ALogP 2.52, HBA 4, HBD 2, PSA 80.42, QED 0.83
Compound (SMILES): COc1ccc2[nH]cc(C3CCCN(C(C)=O)C3)c2c1
InChIKey: RBINAFTXZHPTNU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in African green monkey COS7 cells
Measurement: Ki = 90.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 272.35, ALogP 2.9, HBA 2, HBD 1, PSA 45.33, QED 0.91
Compound (SMILES): CCCCCCOc1ccc2c(c1)C(CCNC(C)=O)CCO2
InChIKey: BXWHWWURZHTYJL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 319.45, ALogP 4.04, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OCCCc3ccccc3)cc12
InChIKey: NWHYEFMMIIPWTL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 336.44, ALogP 3.86, HBA 2, HBD 2, PSA 54.12, QED 0.61
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OCCCOc3ccccc3)cc12
InChIKey: MHHGKHQMERPLBC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 352.43, ALogP 3.69, HBA 3, HBD 2, PSA 63.35, QED 0.58
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCc2ccccc2)c1
InChIKey: VJIVACBGAAEDPS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at MT1 receptor (unknown origin) expressed in mouse NIH3T3 cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 340.47, ALogP 3.66, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): O=C1C=CC2=C(Oc3c(ccc(O)c3O)/C2=C/C=C(O)O)C1=O
InChIKey: GOMNYLPSNVXJKM-CLTKARDFSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Displacement of 8-NBD-cAMP from EPAC2 (unknown origin) by fluorescence plate reader analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 314.25, ALogP 1.79, HBA 7, HBD 4, PSA 124.29, QED 0.27
Compound (SMILES): COCCC[n+]1c(C)csc1Nc1c(C)cc(C)cc1C.[I-]
InChIKey: IMRVYOLIBNVTRL-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of EPAC2 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 305.47, ALogP 4.05, HBA 3, HBD 1, PSA 25.14, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cccc(Cl)c2)no1
InChIKey: DXEATJQGQHDURZ-DEDYPNTBSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Displacement of 8-NBD-cAMP from EPAC2 (unknown origin) by fluorescence plate reader analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 330.78, ALogP 3.8, HBA 6, HBD 1, PSA 91.28, QED 0.52
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCOS(=O)(=O)[O-])CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.[Na+]
InChIKey: AZRKCUAZCXBMFI-QCEYTSCOSA-M
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR transfected in human HepG2 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.72, ALogP 4.85, HBA 5, HBD 3, PSA 104.06, QED 0.35
Compound (SMILES): COc1cc([C@@H]2[C@@H](C)[C@H]3[C@@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)cc(OC)c1OC
InChIKey: JTYASLGJTZDIAO-NOMGZSDZSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 435.52, ALogP 4.86, HBA 5, HBD 1, PSA 69.78, QED 0.63
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C)[C@H]3[C@@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)cc1OC
InChIKey: ZRJOFUPAQXMRFJ-NOMGZSDZSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 405.49, ALogP 4.85, HBA 4, HBD 1, PSA 60.55, QED 0.68
Compound (SMILES): COc1cc(OC)cc([C@@H]2[C@@H](C)[C@H]3[C@@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)c1
InChIKey: XNUWURWAKZCDMS-NOMGZSDZSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 405.49, ALogP 4.85, HBA 4, HBD 1, PSA 60.55, QED 0.68
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C)[C@H]3[C@@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)cc1Br
InChIKey: SUNVENXIXRAHBA-MJRZITLZSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 454.36, ALogP 5.6, HBA 3, HBD 1, PSA 51.32, QED 0.55
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C)[C@H]3[C@@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)c(Cl)c1OC
InChIKey: GRBFNLZQFKPPSF-UKBILQQUSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 439.94, ALogP 5.5, HBA 4, HBD 1, PSA 60.55, QED 0.58
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C)[C@H]3[C@@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)cc1
InChIKey: MKEPVHMESYZXCZ-VIOWHOEJSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 4.84, HBA 3, HBD 1, PSA 51.32, QED 0.7
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C)[C@H]3[C@@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)c(OC)c1OC
InChIKey: RTTYBABDWKRZPW-VIOWHOEJSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.52, ALogP 4.86, HBA 5, HBD 1, PSA 69.78, QED 0.63
Compound (SMILES): COc1cc([C@@H]2[C@@H](C)[C@H]3[C@@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)ccc1O
InChIKey: MCIVGKBDQPOVPJ-MJRZITLZSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 4.55, HBA 4, HBD 2, PSA 71.55, QED 0.67
Compound (SMILES): CC[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)[C@H]2c3c(c4ccccc4[nH]c3=O)OC(C)(C)[C@@H]12
InChIKey: AIEJTGALRIRQJA-ZARRYTOOSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 419.52, ALogP 5.24, HBA 4, HBD 1, PSA 60.55, QED 0.63
Compound (SMILES): CC[C@@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2c3c(c4ccccc4[nH]c3=O)OC(C)(C)[C@@H]12
InChIKey: HZVNAUFWUKDUCD-ZARRYTOOSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.55, ALogP 5.25, HBA 5, HBD 1, PSA 69.78, QED 0.58
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C)[C@H]3[C@@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)cc1F
InChIKey: OERYGHRZGYQIJF-MJRZITLZSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 393.46, ALogP 4.98, HBA 3, HBD 1, PSA 51.32, QED 0.67
Compound (SMILES): COc1cc([C@H]2[C@H]3c4c(c5ccccc5[nH]c4=O)OC(C)(C)[C@H]3[C@@H]2C(C)C)cc(OC)c1OC
InChIKey: XJOKZFREXUVZMO-SVPADUAOSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.57, ALogP 5.49, HBA 5, HBD 1, PSA 69.78, QED 0.54
Compound (SMILES): COc1ccc([C@H]2[C@H]3c4c(c5ccccc5[nH]c4=O)OC(C)(C)[C@H]3[C@@H]2C(C)C)cc1Cl
InChIKey: UHBBGIZLPSIMTK-JFYQVNSESA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.97, ALogP 6.13, HBA 3, HBD 1, PSA 51.32, QED 0.54
Compound (SMILES): COc1ccc([C@H]2[C@H]3c4c(c5ccccc5[nH]c4=O)OC(C)(C)[C@H]3[C@@H]2C(C)C)cc1CCl
InChIKey: OVEOURSJQFCFPE-SVPADUAOSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.99, ALogP 6.22, HBA 3, HBD 1, PSA 51.32, QED 0.48
Compound (SMILES): COc1ccc([C@H]2[C@H]3c4c(c5ccccc5[nH]c4=O)OC(C)(C)[C@H]3[C@@H]2C(C)C)cc1OC(=O)O
InChIKey: ZNRHSOHKZAJJPS-JFYQVNSESA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.53, ALogP 5.53, HBA 5, HBD 2, PSA 97.85, QED 0.39
Compound (SMILES): COc1ccc([C@H]2[C@H]3c4c(c5ccccc5[nH]c4=O)OC(C)(C)[C@H]3[C@@H]2C(C)C)cc1OC
InChIKey: BAZJQRVHCZIBNP-SVPADUAOSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.55, ALogP 5.49, HBA 4, HBD 1, PSA 60.55, QED 0.59
Compound (SMILES): COc1ccc([C@H]2[C@H]3c4c(c5ccccc5[nH]c4=O)OC(C)(C)[C@H]3[C@@H]2C(C)C)cc1OC(=O)CCC(=O)O
InChIKey: WGYZJGMRFVMTHL-QUUPDEESSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 519.59, ALogP 5.25, HBA 6, HBD 2, PSA 114.92, QED 0.32
Compound (SMILES): CCOc1ccc([C@H]2[C@H]3c4c(c5ccccc5[nH]c4=O)OC(C)(C)[C@H]3[C@@H]2C(C)C)cc1OC
InChIKey: KAENFZXBGXOACA-AHCIIZGASA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 447.58, ALogP 5.88, HBA 4, HBD 1, PSA 60.55, QED 0.53
Compound (SMILES): COc1ccc([C@H]2[C@H]3c4c(c5ccccc5[nH]c4=O)OC(C)(C)[C@H]3[C@@H]2C(C)C)cc1OCCO
InChIKey: ASSXLIYUENVYMQ-AHCIIZGASA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.57, ALogP 4.85, HBA 5, HBD 2, PSA 80.78, QED 0.55
Compound (SMILES): COc1ccc([C@H]2[C@H]3c4c(c5ccccc5[nH]c4=O)OC(C)(C)[C@H]3[C@@H]2C2CC2)cc1OCCCO
InChIKey: KRGQXYUNTMKLCT-BIATYSSJSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 475.59, ALogP 4.99, HBA 5, HBD 2, PSA 80.78, QED 0.47
Compound (SMILES): COc1ccc([C@H]2[C@H]3c4c(c5ccccc5[nH]c4=O)OC(C)(C)[C@H]3[C@@H]2C2CC2)cc1OC
InChIKey: JQBYQJNFXRPUGN-SVPADUAOSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 431.53, ALogP 5.24, HBA 4, HBD 1, PSA 60.55, QED 0.61
Compound (SMILES): COc1cc([C@H]2[C@H]3c4c(c5ccccc5[nH]c4=O)OC(C)(C)[C@H]3[C@@H]2C2CC2)cc(OC)c1OC
InChIKey: HWHNPTUQTILZGI-SVPADUAOSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 461.56, ALogP 5.25, HBA 5, HBD 1, PSA 69.78, QED 0.56
Compound (SMILES): COc1ccc([C@H]2[C@H]3c4c(c5ccccc5[nH]c4=O)OC(C)(C)[C@H]3[C@@H]2C2CC2)cc1OCCCN1CCOCC1
InChIKey: CXGYFAOORWENRE-LWFIHPCQSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 544.69, ALogP 5.33, HBA 6, HBD 1, PSA 73.02, QED 0.39
Compound (SMILES): COc1ccc([C@H]2[C@H]3c4c(c5ccccc5[nH]c4=O)OC(C)(C)[C@H]3[C@@H]2C2CCCC2)cc1OC
InChIKey: YRRDUQFXVMZGAD-BIATYSSJSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 459.59, ALogP 6.02, HBA 4, HBD 1, PSA 60.55, QED 0.52
Compound (SMILES): COc1cc([C@H]2[C@H]3c4c(c5ccccc5[nH]c4=O)OC(C)(C)[C@H]3[C@@H]2C2CCCC2)cc(OC)c1OC
InChIKey: CFBFKWASJNXJAE-BIATYSSJSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 489.61, ALogP 6.03, HBA 5, HBD 1, PSA 69.78, QED 0.47
Compound (SMILES): CCCC[C@@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2c3c(c4ccccc4[nH]c3=O)OC(C)(C)[C@@H]12
InChIKey: PYYHPLBKCSJFLN-FHJKJHCTSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 477.6, ALogP 6.03, HBA 5, HBD 1, PSA 69.78, QED 0.45
Compound (SMILES): CCCC[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)[C@H]2c3c(c4ccccc4[nH]c3=O)OC(C)(C)[C@@H]12
InChIKey: ZZCLCBCGBQBRTD-FHJKJHCTSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 447.58, ALogP 6.02, HBA 4, HBD 1, PSA 60.55, QED 0.5
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(C)=O)[C@H]3[C@@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)cc1OC
InChIKey: OFUNQNSRNQBAJR-JFYQVNSESA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.5, ALogP 4.42, HBA 5, HBD 1, PSA 77.62, QED 0.66
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)C3CC3)[C@H]3[C@@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)cc1OC
InChIKey: NJTILZBYEKCSQE-ZPFZUWPUSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 459.54, ALogP 4.81, HBA 5, HBD 1, PSA 77.62, QED 0.59
Compound (SMILES): COc1cc([C@@H]2[C@@H](COC(C)=O)[C@H]3[C@@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)cc(OC)c1OC
InChIKey: AJTWXAHCGANVKW-INYSMAPRSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 493.56, ALogP 4.4, HBA 7, HBD 1, PSA 96.08, QED 0.51
Compound (SMILES): NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(OCCF)c2)C2=NCC(F)(F)CN12
InChIKey: YMCAEGQLCUHXHN-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by cell-based assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.4, ALogP 3.56, HBA 6, HBD 1, PSA 72.44, QED 0.65
Compound (SMILES): CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)N(C)C(=N)N3)s2)c1
InChIKey: VKVMIZCLMUKTTA-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using MBP-C125Swe as substrate by ELISA
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 408.94, ALogP 2.85, HBA 5, HBD 2, PSA 86.15, QED 0.75
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(-n4cccn4)cn3)ccc2F)CCSC(N)=N1
InChIKey: OUKRQXJSFMAZTC-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.47, ALogP 2.72, HBA 8, HBD 2, PSA 111.08, QED 0.68
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cc4cc(F)ccc4[nH]3)ccc2F)CCSC(N)=N1
InChIKey: GARAICGSKAAZGK-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.45, ALogP 4.37, HBA 4, HBD 3, PSA 83.27, QED 0.61
Compound (SMILES): C[C@@]1(c2cc(Nc3ncccc3Cl)ccc2F)CCSC(N)=N1
InChIKey: BIOUZBMWTGHMJN-INIZCTEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 350.85, ALogP 4.28, HBA 5, HBD 2, PSA 63.3, QED 0.87
Compound (SMILES): COc1cccnc1Nc1ccc(F)c([C@]2(C)CCSC(N)=N2)c1
InChIKey: GJSVSOBTRSXEFT-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 346.43, ALogP 3.64, HBA 6, HBD 2, PSA 72.53, QED 0.88
Compound (SMILES): COc1cnc(C(=O)Nc2cccc([C@]3(C4CCCCC4)CSC(N)=N3)c2)cn1
InChIKey: NPHZTQGJWPDARN-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 411.53, ALogP 3.57, HBA 7, HBD 2, PSA 102.49, QED 0.78
Compound (SMILES): CC#CCOc1cnc(C(=O)Nc2ccc(F)c(C34COCC3COC(N)=N4)c2)cn1
InChIKey: JYUHBSRHKNGRMW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 425.42, ALogP 1.46, HBA 8, HBD 2, PSA 120.95, QED 0.7
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@@H]2CC(F)(F)C[C@@H]21
InChIKey: MCSRMJYZOOAQPY-JNAXZKDPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP695 assessed as inhibition of amyloid beta (1 to 40) production after 18 to 20 hrs by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 429.4, ALogP 3.32, HBA 6, HBD 2, PSA 113.39, QED 0.78
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cccc([C@]34C[C@H]3CCSC(N)=N4)c2)nc1
InChIKey: XEVKKTZIPHIWIU-AUUYWEPGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP695 assessed as inhibition of amyloid beta (1 to 40) production after 18 to 20 hrs by ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 363.45, ALogP 2.87, HBA 6, HBD 2, PSA 104.16, QED 0.87
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)CO[C@H](CF)[C@H]2CS1
InChIKey: MLVRXXWAUNGUFX-PRIMNGNOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56819
Assay: Inhibition of BACE1 in Wistar rat primary neuronal cells assessed as inhibition of production of amyloid beta (1 to 42) after 3 days by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.44, ALogP 3.05, HBA 7, HBD 2, PSA 102.49, QED 0.67
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4cnc(CF)cn4)ccc3F)CO[C@H](C(F)(F)F)[C@H]2CS1
InChIKey: XHNXAPUTQFTIOC-HNJNHCNJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56819
Assay: Inhibition of BACE1 in Wistar rat primary neuronal cells assessed as inhibition of production of amyloid beta (1 to 42) after 3 days by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 473.43, ALogP 3.17, HBA 7, HBD 2, PSA 102.49, QED 0.66
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)COC[C@H]2S1(=O)=O
InChIKey: IQUBPELHSBAKON-RDTXWAMCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant soluble human BACE1 catalytic domain using QSY7-EISEVNLDAEFC-Europium-amide as substrate preincubated for 30 mins followed by substrate addition measured after 1.5 hrs by time-resolved FRET assay
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 470.43, ALogP 1.2, HBA 7, HBD 3, PSA 137.37, QED 0.61
Compound (SMILES): Cc1cc([C@H]2CC3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1
InChIKey: APXCHRRPLFZFMP-WETSXSAHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using Biotin-KEISEISYEVEFR-C as substrate after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 365.4, ALogP 3.3, HBA 6, HBD 1, PSA 73.64, QED 0.88
Compound (SMILES): CC1(c2cccc(NC(=O)c3ncc(F)cc3F)c2)COCC(N)=N1
InChIKey: AWZZTBXSMJAMSX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP695 assessed as inhibition of amyloid beta (1 to 40) production after 18 to 20 hrs by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 346.34, ALogP 2.21, HBA 5, HBD 2, PSA 89.6, QED 0.89
Compound (SMILES): CC1(c2cccc(Nc3ccon3)c2)COCC(N)=N1
InChIKey: CRVBAIKEFVZIOQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP695 assessed as inhibition of amyloid beta (1 to 40) production after 18 to 20 hrs by ELISA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 272.31, ALogP 2.02, HBA 6, HBD 2, PSA 85.67, QED 0.89
Compound (SMILES): CC1(c2cccc(-c3cncnc3)c2)COCC(N)=N1
InChIKey: YUSMYCUJOJEXRA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP695 assessed as inhibition of amyloid beta (1 to 40) production after 18 to 20 hrs by ELISA
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 268.32, ALogP 1.75, HBA 5, HBD 1, PSA 73.39, QED 0.9
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C[C@@H](c2ccccc2)OCC(N)=N1
InChIKey: PURLBWRUJVTQEN-URXFXBBRSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6IE75
Assay: Inhibition of BACE2 in rat INS-1E cells assessed as TMEM27 cleavage preincubated for 2 hrs followed by doxycycline addition measured after 46 hrs by ELISA
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.92, ALogP 4.86, HBA 5, HBD 2, PSA 89.6, QED 0.59
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)COCC1(F)F
InChIKey: BAVSGDZAGDONMG-QGZVFWFLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6IE75
Assay: Inhibition of BACE2 in rat INS-1E cells assessed as TMEM27 cleavage preincubated for 2 hrs followed by doxycycline addition measured after 46 hrs by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.8, ALogP 3.36, HBA 5, HBD 2, PSA 89.6, QED 0.81
Compound (SMILES): CC1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)COCC(N)=N1
InChIKey: ZZUPAAPYPBQGKS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 extracellular domain expressed in baculovirus using fluorescence-quenched peptide substrate derived from APP sequence preincubated for 1 hr followed by substrate addition measured every 1 min for 5 to 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 344.8, ALogP 2.59, HBA 5, HBD 2, PSA 89.6, QED 0.9
Compound (SMILES): NC1=N[C@](CF)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)COC1
InChIKey: KEFNSMANAYXFOM-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 extracellular domain expressed in baculovirus using fluorescence-quenched peptide substrate derived from APP sequence preincubated for 1 hr followed by substrate addition measured every 1 min for 5 to 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 362.79, ALogP 2.54, HBA 5, HBD 2, PSA 89.6, QED 0.87
Compound (SMILES): NC1=NC(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)(C(F)F)COC1
InChIKey: HCATWODWZYGFTA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 extracellular domain expressed in baculovirus using fluorescence-quenched peptide substrate derived from APP sequence preincubated for 1 hr followed by substrate addition measured every 1 min for 5 to 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.78, ALogP 2.84, HBA 5, HBD 2, PSA 89.6, QED 0.85
Compound (SMILES): NC1=NC(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)(C(F)(F)F)COC1
InChIKey: KBYCQYPXPIXAHW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 extracellular domain expressed in baculovirus using fluorescence-quenched peptide substrate derived from APP sequence preincubated for 1 hr followed by substrate addition measured every 1 min for 5 to 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 398.77, ALogP 3.13, HBA 5, HBD 2, PSA 89.6, QED 0.83
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c1
InChIKey: BQFHTVUWPJXLOW-VQTJNVASSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human recombinant BACE2 catalytic domain using FRET substrate with BACE-cleavable sequence
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.41, ALogP 3.58, HBA 6, HBD 2, PSA 113.39, QED 0.7
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1cc([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c(F)cn1
InChIKey: VAFUDQUXHDFJQT-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 extracellular domain expressed in baculovirus using fluorescence-quenched peptide substrate derived from APP sequence preincubated for 1 hr followed by substrate addition measured every 1 min for 5 to 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.4, ALogP 2.97, HBA 7, HBD 2, PSA 126.28, QED 0.69
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)n1
InChIKey: MTNQDQUYJFDVLS-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 extracellular domain expressed in baculovirus using fluorescence-quenched peptide substrate derived from APP sequence preincubated for 1 hr followed by substrate addition measured every 1 min for 5 to 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 450.4, ALogP 2.97, HBA 7, HBD 2, PSA 126.28, QED 0.69
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)CO[C@@H]1F
InChIKey: HBJCZLYQYZGGRO-BHWOMJMDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using APP swedish mutant as substrate containing (7-methoxycoumarin-4-yl) acetic acid/2,4-Dinitrophenyl after 120 mins by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.78, ALogP 3.02, HBA 5, HBD 2, PSA 89.6, QED 0.86
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)CO[C@H]1C(F)F
InChIKey: WDWMKAZTQGFSLL-MAUKXSAKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using APP swedish mutant as substrate containing (7-methoxycoumarin-4-yl) acetic acid/2,4-Dinitrophenyl after 120 mins by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 412.8, ALogP 3.36, HBA 5, HBD 2, PSA 89.6, QED 0.81
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIKey: KUEUDMYMTXDGEE-IAGOWNOFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using APP swedish mutant as substrate containing (7-methoxycoumarin-4-yl) acetic acid/2,4-Dinitrophenyl after 120 mins by FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 430.79, ALogP 3.66, HBA 5, HBD 2, PSA 89.6, QED 0.73
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)CO[C@@]1(F)C(F)(F)F
InChIKey: OGJIFLGBZGLNLI-ZYMOGRSISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using APP swedish mutant as substrate containing (7-methoxycoumarin-4-yl) acetic acid/2,4-Dinitrophenyl after 120 mins by FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.78, ALogP 3.96, HBA 5, HBD 2, PSA 89.6, QED 0.7
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)nc1
InChIKey: KDQIGIVWGQPWCQ-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 extracellular domain expressed in baculovirus using fluorescence-quenched peptide substrate derived from APP sequence preincubated for 1 hr followed by substrate addition measured every 1 min for 5 to 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 389.34, ALogP 2.19, HBA 6, HBD 2, PSA 113.39, QED 0.83
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2cccc2C(N)=N1
InChIKey: FZFJUKOAGOAQFB-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using APP swedish mutant as substrate containing (7-methoxycoumarin-4-yl) acetic acid/2,4-Dinitrophenyl after 120 mins by FRET assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 388.41, ALogP 2.78, HBA 6, HBD 2, PSA 109.09, QED 0.72
Compound (SMILES): C[C@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)Cn2nccc21
InChIKey: HZJAWSZFOQZSDD-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using APP swedish mutant as substrate containing (7-methoxycoumarin-4-yl) acetic acid/2,4-Dinitrophenyl after 120 mins by FRET assay
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 380.84, ALogP 2.82, HBA 6, HBD 2, PSA 98.19, QED 0.73
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cc2cccn2C(N)=N1
InChIKey: QNYMOKXMFDMXTL-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using APP swedish mutant as substrate containing (7-methoxycoumarin-4-yl) acetic acid/2,4-Dinitrophenyl after 120 mins by FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 388.41, ALogP 2.78, HBA 6, HBD 2, PSA 109.09, QED 0.72
Compound (SMILES): CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS1(=O)=O
InChIKey: LMHDJRUKZXENER-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant soluble human BACE1 catalytic domain using QSY7-EISEVNLDAEFC-Europium-amide as substrate preincubated for 30 mins followed by substrate addition measured after 1.5 hrs by time-resolved FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.91, ALogP 2.91, HBA 6, HBD 2, PSA 114.51, QED 0.76
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS(=O)(=O)C2(CCCCC2)C(=N)N1
InChIKey: QTKARDGAUMDUCL-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant soluble human BACE1 catalytic domain using QSY7-EISEVNLDAEFC-Europium-amide as substrate preincubated for 30 mins followed by substrate addition measured after 1.5 hrs by time-resolved FRET assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 478.98, ALogP 4.04, HBA 5, HBD 3, PSA 112.01, QED 0.62
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)ccc3F)C2)nc(C)c1F
InChIKey: LKDWXLBCDHUZRF-HXPMCKFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 420.4, ALogP 1.33, HBA 7, HBD 1, PSA 96.94, QED 0.8
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=O)c3ccccc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: DMQQCOUKAKOETB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38-alpha expressed in Escherichia coli using ATF2 as substrate by radioisotope-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.45, ALogP 3.42, HBA 6, HBD 2, PSA 100.86, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=O)c3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: XJTRLXOYVLLXSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38-alpha expressed in Escherichia coli using ATF2 as substrate by radioisotope-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.44, ALogP 3.56, HBA 6, HBD 2, PSA 100.86, QED 0.45
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=O)c3cccc(C#N)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: XFUQHOZROCWRPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38-alpha expressed in Escherichia coli using ATF2 as substrate by radioisotope-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.46, ALogP 3.29, HBA 7, HBD 2, PSA 124.65, QED 0.44
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=O)c3cccc(C(N)=O)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: DWSOANWHFBDNON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38-alpha expressed in Escherichia coli using ATF2 as substrate by radioisotope-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.48, ALogP 2.52, HBA 7, HBD 3, PSA 143.95, QED 0.36
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=S)c3ccccc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: QTLKLCPPTSFJJH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38-alpha expressed in Escherichia coli using ATF2 as substrate by radioisotope-based assay
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 425.52, ALogP 3.96, HBA 6, HBD 2, PSA 83.79, QED 0.41
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=S)c3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: VPHCXQPQVJOCBW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38-alpha expressed in Escherichia coli using ATF2 as substrate by radioisotope-based assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 443.51, ALogP 4.09, HBA 6, HBD 2, PSA 83.79, QED 0.4
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=S)c3cccc(C#N)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: RCSCIBVOJWMCMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38-alpha expressed in Escherichia coli using ATF2 as substrate by radioisotope-based assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 450.53, ALogP 3.83, HBA 7, HBD 2, PSA 107.58, QED 0.39
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=S)c3cccc(C(N)=O)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: RBPXTOJQWAMHDU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38-alpha expressed in Escherichia coli using ATF2 as substrate by radioisotope-based assay
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 468.55, ALogP 3.05, HBA 7, HBD 3, PSA 126.88, QED 0.33