lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccccc1CN1C(=O)O[C@H](c2ccccc2)[C@@H]1C
InChIKey: LSVALZAHMDHFLK-GKVSMKOHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.49, ALogP 5.07, HBA 4, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(CC(=O)O)ccc2OC)c(CN2C(=O)O[C@H](c3ccccc3)[C@@H]2C)c1
InChIKey: LHQYLFLNBQGSCQ-QLXKLKPCSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 461.51, ALogP 5.08, HBA 5, HBD 1, PSA 85.3, QED 0.5
Compound (SMILES): COC(=O)N(CCc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC
InChIKey: IBQCEFHVBCTAEA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 501.5, ALogP 5.82, HBA 4, HBD 1, PSA 76.07, QED 0.4
Compound (SMILES): COC(=O)N(Cc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC
InChIKey: WGXIPXHUOIQNGL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 487.47, ALogP 5.78, HBA 4, HBD 1, PSA 76.07, QED 0.44
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CNC(=O)OCc1ccccc1
InChIKey: FFUHUSUCAHPSSH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 473.45, ALogP 5.43, HBA 4, HBD 2, PSA 84.86, QED 0.46
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C)C(=O)OCc1ccccc1
InChIKey: AQKVICADZXSAOO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 487.47, ALogP 5.78, HBA 4, HBD 1, PSA 76.07, QED 0.44
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1
InChIKey: CUWBXEPNHLJYKS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 501.5, ALogP 6.17, HBA 4, HBD 1, PSA 76.07, QED 0.38
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C(=O)OCc1ccccc1)C1CC1
InChIKey: SLFGXMKUSRPNKI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 513.51, ALogP 6.31, HBA 4, HBD 1, PSA 76.07, QED 0.36
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C(=O)OCc1ccccc1)C1CCC1
InChIKey: JBIYMJVQXSFADE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 527.54, ALogP 6.7, HBA 4, HBD 1, PSA 76.07, QED 0.34
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C(=O)OCc1ccccc1)C1CCCC1
InChIKey: KBLKZJHMCGXNOC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 541.57, ALogP 7.09, HBA 4, HBD 1, PSA 76.07, QED 0.31
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OC
InChIKey: OZCSUWJJBCTGGK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 425.4, ALogP 4.6, HBA 4, HBD 1, PSA 76.07, QED 0.7
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CNCCc1ccccc1
InChIKey: FVEMOSIMWXZTOH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 443.47, ALogP 5.34, HBA 3, HBD 2, PSA 58.56, QED 0.44
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1Cl
InChIKey: VHGHPLQTOQCXDC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 535.95, ALogP 6.82, HBA 4, HBD 1, PSA 76.07, QED 0.33
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1cccc(Cl)c1
InChIKey: BHYBTRWSAUXYRB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 535.95, ALogP 6.82, HBA 4, HBD 1, PSA 76.07, QED 0.33
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccc(Cl)cc1
InChIKey: QTGFRLQHUVFSMB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 535.95, ALogP 6.82, HBA 4, HBD 1, PSA 76.07, QED 0.33
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1cc(Cl)cc(Cl)c1
InChIKey: TYUSYDPHZJTEEU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 570.39, ALogP 7.47, HBA 4, HBD 1, PSA 76.07, QED 0.29
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccc(F)cc1
InChIKey: WEBVJLRYLNGCSN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 519.49, ALogP 6.31, HBA 4, HBD 1, PSA 76.07, QED 0.34
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1cc(F)cc(F)c1
InChIKey: VMLHCXLWBFDKDO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human prostanoid DP2 receptor expressed in human 293T cells by liquid scintillation counting in presence of 0.2 % human serum albumin
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 537.48, ALogP 6.45, HBA 4, HBD 1, PSA 76.07, QED 0.32
Compound (SMILES): COc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1NC(=O)C#CCN1CCOCC1
InChIKey: GWDSKGBTVQNXRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 470.53, ALogP 3.22, HBA 8, HBD 2, PSA 93.02, QED 0.43
Compound (SMILES): COc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1NC(=O)C#CCN1CCCCC1
InChIKey: ZZTQCYMMWZGIOL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 468.56, ALogP 4.37, HBA 7, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): C=C(CN1CCOCC1)C(=O)Nc1cc2c(cc1OC)nc(Nc1ccccc1C)c1cncn12
InChIKey: MJRCQYZPKKMPKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 472.55, ALogP 3.77, HBA 8, HBD 2, PSA 93.02, QED 0.4
Compound (SMILES): COc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1NC(=O)/C=C/CN(C)C
InChIKey: QQJDWLLWXHFVJA-JXMROGBWSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.51, ALogP 4, HBA 7, HBD 2, PSA 83.79, QED 0.43
Compound (SMILES): COc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1N(CC1CC1)C(=O)/C=C/CN(C)C
InChIKey: VNIICVCBGDTYHE-JXMROGBWSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 484.6, ALogP 4.8, HBA 7, HBD 1, PSA 75, QED 0.34
Compound (SMILES): CCN(C(=O)/C=C/CN(C)C)c1cc2c(cc1OC)nc(Nc1ccccc1C)c1cncn12
InChIKey: OJZKUAGKHXFNTK-FMIVXFBMSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 458.57, ALogP 4.41, HBA 7, HBD 1, PSA 75, QED 0.39
Compound (SMILES): Cc1ccccc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: IHOAMLDSNGLEGW-JXMROGBWSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 414.51, ALogP 4.02, HBA 6, HBD 1, PSA 65.77, QED 0.48
Compound (SMILES): CN(C)C/C=C/C(=O)N(C)c1ccc2nc(Cl)c3cncn3c2c1
InChIKey: AECWUIGFVNZNGR-SNAWJCMRSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.82, ALogP 2.62, HBA 5, HBD 0, PSA 53.74, QED 0.68
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(C(=O)NCCCCN5CCN(c6ccccc6OC)CC5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIKey: PGCKDCUFJMOFOO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1138.51
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: GWFJXAOTVGORMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 29070 nM (pChEMBL 4.539999961853027)
Descriptors: MW 498.63, ALogP 4.05, HBA 5, HBD 0, PSA 56.33, QED 0.44
Compound (SMILES): CN1C(=O)N(CC(O)CN2CCN(c3ccccc3)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: TVBQOTAVNLLBSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 20410 nM (pChEMBL 4.690000057220459)
Descriptors: MW 484.6, ALogP 3.01, HBA 5, HBD 1, PSA 67.33, QED 0.52
Compound (SMILES): Nc1c2c(nc3oc(-c4ccccc4)cc13)CCCC2
InChIKey: KEPWYKBQWJYLMT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by Ellman's method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 264.33, ALogP 3.96, HBA 3, HBD 1, PSA 52.05, QED 0.72
Compound (SMILES): Nc1c2c(nc3oc(-c4ccccc4)cc13)CCCCC2
InChIKey: OQGBUSPYXSZWQT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by Ellman's method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 278.35, ALogP 4.35, HBA 3, HBD 1, PSA 52.05, QED 0.67
Compound (SMILES): Nc1c2c(nc3c1cc(-c1ccccc1)n3-c1ccccc1)CCCC2
InChIKey: VRGOOLXPHWCIIA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by Ellman's method
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 339.44, ALogP 5.15, HBA 3, HBD 1, PSA 43.84, QED 0.55
Compound (SMILES): Nc1c2c(nc3c1cc(-c1ccccc1)n3-c1ccccc1)CCCCC2
InChIKey: SAQGSFDAUDUZBY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by Ellman's method in presence of bovine serum albumin
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 353.47, ALogP 5.54, HBA 3, HBD 1, PSA 43.84, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc3c(N)c4c(nc3o2)CCCC4)cc1
InChIKey: WBYXOCICGJQRPO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by Ellman's method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 278.36, ALogP 4.26, HBA 3, HBD 1, PSA 52.05, QED 0.72
Compound (SMILES): CCCOc1ccc2cc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)NO)C(C)C)ccc2c1
InChIKey: PEDLXNUHJRCVGF-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 450.6, ALogP 4.2, HBA 5, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2cc(OCC(C)C)ccc2c1
InChIKey: VIWOHIOPIHELRI-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 464.63, ALogP 4.44, HBA 5, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): CC(C)CCOc1ccc2cc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)NO)C(C)C)ccc2c1
InChIKey: JWGZOXAEXNYYHO-XMMPIXPASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 478.66, ALogP 4.83, HBA 5, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2cc(OCc3ccccc3)ccc2c1
InChIKey: ZHMXASGBGYZMST-AREMUKBSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 498.65, ALogP 4.99, HBA 5, HBD 2, PSA 95.94, QED 0.29
Compound (SMILES): CCc1ccc2cc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)NO)C(C)C)ccc2c1
InChIKey: UXOSVQFKXFZCKF-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 420.58, ALogP 3.97, HBA 4, HBD 2, PSA 86.71, QED 0.47
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2ccccc2n1
InChIKey: QGCFRSYWGLGDTC-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 393.51, ALogP 2.8, HBA 5, HBD 2, PSA 99.6, QED 0.53
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1cnc2ccccc2c1
InChIKey: MFBQXIJAOSFCJR-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 6913 nM (pChEMBL 5.159999847412109)
Descriptors: MW 393.51, ALogP 2.8, HBA 5, HBD 2, PSA 99.6, QED 0.53
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2ncccc2c1
InChIKey: XUBGKCSUKRWGIB-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 393.51, ALogP 2.8, HBA 5, HBD 2, PSA 99.6, QED 0.53
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2sccc2c1
InChIKey: LSURBVCXYPJWOW-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.55, ALogP 3.47, HBA 5, HBD 2, PSA 86.71, QED 0.53
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2c(c1)CCO2
InChIKey: OOUAVDQEGOBVOR-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 384.5, ALogP 2.19, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: ZTWMNQMJFNKJFV-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 400.5, ALogP 2.02, HBA 6, HBD 2, PSA 105.17, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)NO)C(C)C)cc1OC
InChIKey: RNYCOGRIXBDHFK-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 30083 nM (pChEMBL 4.519999980926514)
Descriptors: MW 402.51, ALogP 2.27, HBA 6, HBD 2, PSA 105.17, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: SIKNLOGXXNNBCE-RMKNXTFCSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 601.63, ALogP 6.29, HBA 7, HBD 2, PSA 94.87, QED 0.2
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: REUHDVMAKJBPJL-AATRIKPKSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 432.5, ALogP 4.15, HBA 6, HBD 1, PSA 65.77, QED 0.46
Compound (SMILES): Cc1cc(F)ccc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: XWNLNQBHNYURJW-AATRIKPKSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 432.5, ALogP 4.15, HBA 6, HBD 1, PSA 65.77, QED 0.46
Compound (SMILES): Cc1c(F)cccc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: QXXIXKDUAXYZDQ-RMKNXTFCSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 432.5, ALogP 4.15, HBA 6, HBD 1, PSA 65.77, QED 0.46
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: YTSHBWDZKXHZDM-RMKNXTFCSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 448.96, ALogP 4.67, HBA 6, HBD 1, PSA 65.77, QED 0.43
Compound (SMILES): Cc1ccc(Cl)cc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: FHUBAPOLNRLKCH-AATRIKPKSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 448.96, ALogP 4.67, HBA 6, HBD 1, PSA 65.77, QED 0.43
Compound (SMILES): Cc1cc(Cl)ccc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: TUXWNBBOYVMMRJ-AATRIKPKSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 448.96, ALogP 4.67, HBA 6, HBD 1, PSA 65.77, QED 0.43
Compound (SMILES): Cc1c(Cl)cccc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: YTAWBYPMECVVIE-RMKNXTFCSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 448.96, ALogP 4.67, HBA 6, HBD 1, PSA 65.77, QED 0.43
Compound (SMILES): Cc1cccc(O)c1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: HRZLWHGHUZJYPX-RMKNXTFCSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 430.51, ALogP 3.72, HBA 7, HBD 2, PSA 86, QED 0.36
Compound (SMILES): Cc1ccc(O)cc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: KYUSQYYNVXPYRV-AATRIKPKSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.51, ALogP 3.72, HBA 7, HBD 2, PSA 86, QED 0.45
Compound (SMILES): Cc1cc(O)ccc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: WWGGVYTUKPJKPA-AATRIKPKSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 430.51, ALogP 3.72, HBA 7, HBD 2, PSA 86, QED 0.36
Compound (SMILES): Cc1c(O)cccc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: YXXDOBSOHMKPEJ-RMKNXTFCSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 430.51, ALogP 3.72, HBA 7, HBD 2, PSA 86, QED 0.45
Compound (SMILES): Cc1ccccc1Nc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: YMSXHRWUGLAAKL-JXMROGBWSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.5, ALogP 4.15, HBA 6, HBD 1, PSA 65.77, QED 0.46
Compound (SMILES): CN(C)C/C=C/C(=O)N(C)c1cc2c(cc1F)nc(Nc1ccccc1Cl)c1cncn12
InChIKey: SJNDZCBRJXLVCY-RMKNXTFCSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 452.92, ALogP 4.5, HBA 6, HBD 1, PSA 65.77, QED 0.44
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: XBNKECOROHQBKB-AATRIKPKSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 450.49, ALogP 4.29, HBA 6, HBD 1, PSA 65.77, QED 0.44
Compound (SMILES): Cc1cc(F)ccc1Nc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: VARVBFMNNSRGKM-AATRIKPKSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 450.49, ALogP 4.29, HBA 6, HBD 1, PSA 65.77, QED 0.44
Compound (SMILES): Cc1ccccc1Nc1nc2cc(Cl)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: WVAQFKROUNVMEH-JXMROGBWSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 448.96, ALogP 4.67, HBA 6, HBD 1, PSA 65.77, QED 0.43
Compound (SMILES): CN(C)C/C=C/C(=O)N(C)c1cc2c(cc1Cl)nc(Nc1ccccc1Cl)c1cncn12
InChIKey: HRJPTWUONYCYAL-RMKNXTFCSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.38, ALogP 5.01, HBA 6, HBD 1, PSA 65.77, QED 0.4
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2cc(Cl)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: HTKJLSGFOXVZRI-AATRIKPKSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 466.95, ALogP 4.81, HBA 6, HBD 1, PSA 65.77, QED 0.41
Compound (SMILES): Cc1cc(F)ccc1Nc1nc2cc(Cl)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: GLBGMHPREWSBEO-AATRIKPKSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 466.95, ALogP 4.81, HBA 6, HBD 1, PSA 65.77, QED 0.41
Compound (SMILES): Cc1ccccc1Oc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: IBIHVLRGFHTDIY-JXMROGBWSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 433.49, ALogP 4.2, HBA 6, HBD 0, PSA 62.97, QED 0.43
Compound (SMILES): Cc1ccc(F)cc1Oc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: DJMQRVPSTSYKKK-AATRIKPKSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 451.48, ALogP 4.34, HBA 6, HBD 0, PSA 62.97, QED 0.41
Compound (SMILES): Cc1cc(F)ccc1Oc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: BCNZJUNOTQKDQA-AATRIKPKSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 451.48, ALogP 4.34, HBA 6, HBD 0, PSA 62.97, QED 0.41
Compound (SMILES): Cc1cc(F)ccc1Oc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: VKDAIIWEJXICLA-AATRIKPKSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 433.49, ALogP 4.2, HBA 6, HBD 0, PSA 62.97, QED 0.43
Compound (SMILES): Cc1ccccc1Sc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
InChIKey: QZEKMXLWXCWZKO-JXMROGBWSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 431.57, ALogP 4.42, HBA 6, HBD 0, PSA 53.74, QED 0.42
Compound (SMILES): CNc1ccc2nc(Nc3cc(F)ccc3C)c3cncn3c2c1
InChIKey: LRHOWQSLEKDTCW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 321.36, ALogP 4.12, HBA 5, HBD 2, PSA 54.25, QED 0.6
Compound (SMILES): CNc1ccc2nc(Oc3ccc(F)cc3C)c3cncn3c2c1
InChIKey: JSHRYKUORSOSTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 322.34, ALogP 4.16, HBA 5, HBD 1, PSA 51.45, QED 0.62
Compound (SMILES): CNc1cc2c(cc1F)nc(Nc1ccccc1C)c1cncn12
InChIKey: IBPATAZNVCJILR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 321.36, ALogP 4.12, HBA 5, HBD 2, PSA 54.25, QED 0.6
Compound (SMILES): CNc1cc2c(cc1F)nc(Oc1ccccc1C)c1cncn12
InChIKey: NRXDTXPNUZKPNI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 322.34, ALogP 4.16, HBA 5, HBD 1, PSA 51.45, QED 0.62
Compound (SMILES): Cc1ccc(-c2cc3c(N)c4c(nc3o2)CCCCC4)cc1.Cl
InChIKey: HSTCPKNVVYANLJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by Ellman's method in presence of bovine serum albumin
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 292.38, ALogP 4.65, HBA 3, HBD 1, PSA 52.05, QED 0.66
Compound (SMILES): Nc1c2c(nc3oc(-c4ccc(Cl)cc4)cc13)CCCC2
InChIKey: RWPNPBZHXLMADD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by Ellman's method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 298.77, ALogP 4.61, HBA 3, HBD 1, PSA 52.05, QED 0.71
Compound (SMILES): Nc1c2c(nc3oc(-c4ccc(Cl)cc4)cc13)CCCCC2
InChIKey: UFUWYVATVCSJEP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by Ellman's method in presence of bovine serum albumin
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 312.8, ALogP 5, HBA 3, HBD 1, PSA 52.05, QED 0.64
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)oc2nc3c(c(N)c12)CCCC3
InChIKey: UOYVNQPKSGWCET-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by Ellman's method in presence of bovine serum albumin
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 323.78, ALogP 4.48, HBA 4, HBD 1, PSA 75.84, QED 0.72
Compound (SMILES): Nc1c2c(nc3c1cc(-c1ccc(Cl)cc1)n3-c1ccccc1)CCCC2
InChIKey: IXVKGSLDYZAHMJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by Ellman's method in presence of bovine serum albumin
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 373.89, ALogP 5.81, HBA 3, HBD 1, PSA 43.84, QED 0.48
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1cccnc1
InChIKey: GNPDPVRNDGWPFM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.29, ALogP 1.2, HBA 4, HBD 1, PSA 76.13, QED 0.9
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(F)cc1)c1cccnc1
InChIKey: VZVYQSHBWJSSJP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 280.28, ALogP 1.34, HBA 4, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1
InChIKey: QABDXILHNKXIRZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 296.74, ALogP 1.85, HBA 4, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Br)cc1)c1cccnc1
InChIKey: PIJWTGYZAHWUSS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 341.19, ALogP 1.96, HBA 4, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cccnc2)cc1
InChIKey: WCMNIGILCBJFMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 276.32, ALogP 1.51, HBA 4, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1cncc(C(=O)NS(=O)(=O)c2ccccc2)c1
InChIKey: SGWVWSAHSLDLIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.48, ALogP 1.32, HBA 7, HBD 2, PSA 139.37, QED 0.58
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(F)cc1)c1cncc(C(=O)NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: FSNGJQINSSIKCT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 481.46, ALogP 1.6, HBA 7, HBD 2, PSA 139.37, QED 0.55
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1cncc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: VUBPQQGAVFBONT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 514.37, ALogP 2.63, HBA 7, HBD 2, PSA 139.37, QED 0.52
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Br)cc1)c1cncc(C(=O)NS(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: WWELQAHDMBIJQD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 603.27, ALogP 2.84, HBA 7, HBD 2, PSA 139.37, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cncc(C(=O)NS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIKey: MZLSZDVGCWNHOG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 473.53, ALogP 1.94, HBA 7, HBD 2, PSA 139.37, QED 0.56
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(F)cc1)c1ccncc1
InChIKey: FZCHAKCBHFTEOS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 280.28, ALogP 1.34, HBA 4, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccncc1
InChIKey: HJOZSCMVCHEQAP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.74, ALogP 1.85, HBA 4, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccncc1
InChIKey: PRMUECSVPWFKTI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 341.19, ALogP 1.96, HBA 4, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2ccncc2)cc1
InChIKey: ADPANZQEARRXOV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 276.32, ALogP 1.51, HBA 4, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1ccccn1
InChIKey: VFQFVVMOWYYJAQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 262.29, ALogP 1.2, HBA 4, HBD 1, PSA 76.13, QED 0.9
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(F)cc1)c1ccccn1
InChIKey: YRWKQWGTCAXBFL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.28, ALogP 1.34, HBA 4, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccn1
InChIKey: HTGJPRXIOZGYBK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 296.74, ALogP 1.85, HBA 4, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccccn1
InChIKey: GMCJLNWZNPIWJU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 341.19, ALogP 1.96, HBA 4, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2ccccn2)cc1
InChIKey: AYRBSPDGGWQHTI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.32, ALogP 1.51, HBA 4, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1cccc(C(=O)NS(=O)(=O)c2ccccc2)n1
InChIKey: IASRLWJBTIOCKI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 445.48, ALogP 1.32, HBA 7, HBD 2, PSA 139.37, QED 0.58
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(F)cc1)c1cccc(C(=O)NS(=O)(=O)c2ccc(F)cc2)n1
InChIKey: LEHUSUMDRPMKOB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 481.46, ALogP 1.6, HBA 7, HBD 2, PSA 139.37, QED 0.55
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: XPNFVSVIBZOUIM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 514.37, ALogP 2.63, HBA 7, HBD 2, PSA 139.37, QED 0.52
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Br)cc1)c1cccc(C(=O)NS(=O)(=O)c2ccc(Br)cc2)n1
InChIKey: LMUWOKDQRWCEQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 603.27, ALogP 2.84, HBA 7, HBD 2, PSA 139.37, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cccc(C(=O)NS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: BBYSLDLSLKRDFY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by chemiluminescent enzyme assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 473.53, ALogP 1.94, HBA 7, HBD 2, PSA 139.37, QED 0.56
Compound (SMILES): CC(C)(C)CC(C)(C)n1nnnc1CNCCCC(c1ccccc1)c1ccccc1
InChIKey: UEEDZEIQLUWLLM-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 419.62, ALogP 5.55, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): c1ccc(C(CCCNCc2nnnn2C2CCCCC2)c2ccccc2)cc1
InChIKey: JENBRVXGKFPMSM-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 389.55, ALogP 4.88, HBA 5, HBD 1, PSA 55.63, QED 0.53
Compound (SMILES): c1ccc(Cn2nnnc2CNCCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: QPBUUMAIPFATEO-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 397.53, ALogP 4.42, HBA 5, HBD 1, PSA 55.63, QED 0.4
Compound (SMILES): CC(C)(C)CC(C)(C)n1nnnc1CNCC=C(c1ccccc1)c1ccccc1
InChIKey: BWHBRECZDCGSBL-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 403.57, ALogP 5.07, HBA 5, HBD 1, PSA 55.63, QED 0.53
Compound (SMILES): C(CNCc1nnnn1C1CCCCC1)=C(c1ccccc1)c1ccccc1
InChIKey: LLRBBEMPODQJJC-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 373.5, ALogP 4.4, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): C(CNCc1nnnn1Cc1ccccc1)=C(c1ccccc1)c1ccccc1
InChIKey: XJCINLQQKJQYFL-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 381.48, ALogP 3.94, HBA 5, HBD 1, PSA 55.63, QED 0.47
Compound (SMILES): C1CC(c2nnn[nH]2)CCN1
InChIKey: FNVMYJMQMQSCHW-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human Glu-plasminogen/fibrinogen interaction in HEPES buffer assessed as inhibition of lysis of thrombin-induced clot preincubated for 15 mins prior to thrombin addition measured for 15 hrs by clot-lysis buffer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 153.19, ALogP -0.33, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): CCCCc1cn(CCCCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1
InChIKey: SNUSJXVHYIVGOS-DYLMPHRMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGO-NDP-alpha-MSH-NH2 from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 865.06, ALogP 1.8, HBA 10, HBD 10, PSA 296.57, QED 0.02
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)S(c1ccc(Br)cc1)=NS2(=O)=O
InChIKey: SWJLBOMPQPZHSM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX in human PBML assessed as inhibition of A23187-induced LTB4 production preincubated for 15 mins measured after 15 mins by enzyme immunoassay
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 455.76, ALogP 2.67, HBA 4, HBD 1, PSA 106.66, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
InChIKey: WAEOECSBQMIPIE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX in human PBML assessed as inhibition of A23187-induced LTB4 production preincubated for 15 mins measured after 15 mins by enzyme immunoassay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 420.33, ALogP 2.77, HBA 4, HBD 0, PSA 80.64, QED 0.75
Compound (SMILES): COC(=O)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
InChIKey: KIFVNEIUOPEMEX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.28, ALogP 3.16, HBA 4, HBD 0, PSA 72.8, QED 0.73
Compound (SMILES): NC(=O)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
InChIKey: NQTIZOAZSXDKCX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 385.26, ALogP 2.47, HBA 3, HBD 1, PSA 89.59, QED 0.86
Compound (SMILES): CCc1ccc(S2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: LMXUEHSXKXRDMD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX in human PBML assessed as inhibition of A23187-induced LTB4 production preincubated for 15 mins measured after 15 mins by enzyme immunoassay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 336.39, ALogP 3.08, HBA 4, HBD 0, PSA 89.64, QED 0.64
Compound (SMILES): CC(C)c1ccc(S2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: CTTVVMXBXWWNQS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX in human PBML assessed as inhibition of A23187-induced LTB4 production preincubated for 15 mins measured after 15 mins by enzyme immunoassay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 350.42, ALogP 3.64, HBA 4, HBD 0, PSA 89.64, QED 0.62