lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(Br)cc2)o1
InChIKey: NTUHJXFBHFIALW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) assessed as inhibition of MEK phosphorylation by ELISA
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 377.22, ALogP 2.62, HBA 4, HBD 2, PSA 71.34, QED 0.48
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccccc2C)c(C#N)c1C
InChIKey: CFOYFDNCDVLDHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) assessed as inhibition of MEK phosphorylation by ELISA
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.39, ALogP 3.67, HBA 5, HBD 1, PSA 79.19, QED 0.87
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(OCC)cc2)c(C#N)c1C
InChIKey: BAQBJOXXVNYGBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) assessed as inhibition of MEK phosphorylation by ELISA
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 358.42, ALogP 3.76, HBA 6, HBD 1, PSA 88.42, QED 0.79
Compound (SMILES): N#CCCN[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: HFCJAKGWADMYJC-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1-mediated STAT3 phosphorylation in IL6-induced human TF1 cells
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 309.38, ALogP 2.29, HBA 6, HBD 2, PSA 95.21, QED 0.72
Compound (SMILES): N#CCCO[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: VRANOVGWKWFGCX-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki > 3763 nM (pChEMBL 5.423999786376953)
Descriptors: MW 310.36, ALogP 2.72, HBA 6, HBD 1, PSA 92.41, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: TVLSXEPGCCBBSS-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.43, ALogP 3.32, HBA 6, HBD 2, PSA 97.72, QED 0.73
Compound (SMILES): COC(=O)N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: AJFDBHJWPGNNPF-MGCOHNPYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1-mediated STAT3 phosphorylation in IL6-induced human TF1 cells
Measurement: EC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 314.35, ALogP 2.15, HBA 6, HBD 2, PSA 97.72, QED 0.76
Compound (SMILES): CC(C)CC(=O)N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: KBIOXAMJWIQCDK-JOCQHMNTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1-mediated STAT3 phosphorylation in IL6-induced human TF1 cells
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 340.43, ALogP 2.95, HBA 5, HBD 2, PSA 88.49, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1
InChIKey: TVVCYONNWZJIJD-GHMZBOCLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1-mediated STAT3 phosphorylation in IL6-induced human TF1 cells
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 342.4, ALogP 2.93, HBA 6, HBD 2, PSA 97.72, QED 0.75
Compound (SMILES): COC(=O)N[C@@H]1CC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1
InChIKey: MAOJWRIAIOAPKQ-RKDXNWHRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1-mediated STAT3 phosphorylation in IL6-induced human TF1 cells
Measurement: EC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 300.32, ALogP 1.76, HBA 6, HBD 2, PSA 97.72, QED 0.75
Compound (SMILES): c1ccc(CN2CCC(n3nnc4cnc5[nH]ccc5c43)CC2)cc1
InChIKey: FTLROPWDJQBELG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1-mediated STAT3 phosphorylation in IL6-induced human TF1 cells
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 332.41, ALogP 3.14, HBA 5, HBD 1, PSA 62.63, QED 0.63
Compound (SMILES): N#CCCN1CCC(n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: BSDAVOOPCQRDNA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1-mediated STAT3 phosphorylation in IL6-induced human TF1 cells
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 295.35, ALogP 1.86, HBA 6, HBD 1, PSA 86.42, QED 0.8
Compound (SMILES): CS(=O)(=O)N1CCC(n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: SAKCDYZVSDEMRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1-mediated STAT3 phosphorylation in IL6-induced human TF1 cells
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 320.38, ALogP 0.9, HBA 6, HBD 1, PSA 96.77, QED 0.76
Compound (SMILES): c1cncc(CN2CCC(n3nnc4cnc5[nH]ccc5c43)CC2)c1
InChIKey: LCRYPUUOTORNEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1-mediated STAT3 phosphorylation in IL6-induced human TF1 cells
Measurement: EC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 333.4, ALogP 2.54, HBA 6, HBD 1, PSA 75.52, QED 0.62
Compound (SMILES): CN1CCC[C@H]1C(=O)N1CCC(n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: LUFSKXSIFUDHFT-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 353.43, ALogP 1.57, HBA 6, HBD 1, PSA 82.94, QED 0.76
Compound (SMILES): CC1(n2nnc3cnc4[nH]ccc4c32)CCN(CCC#N)CC1
InChIKey: DHTZDRXBWBOPQH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 309.38, ALogP 2.03, HBA 6, HBD 1, PSA 86.42, QED 0.8
Compound (SMILES): CC1(n2nnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1
InChIKey: AATBKSLPLAFVJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 334.41, ALogP 1.08, HBA 6, HBD 1, PSA 96.77, QED 0.76
Compound (SMILES): c1cc2c(ncc3nnn(C4CCNCC4)c32)[nH]1
InChIKey: PJXNQWVTONZJKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 242.29, ALogP 1.23, HBA 5, HBD 2, PSA 71.42, QED 0.67
Compound (SMILES): c1cc2c(ncc3nnn(CC4CCNCC4)c32)[nH]1
InChIKey: ZODVJWILUBTSPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 256.31, ALogP 1.31, HBA 5, HBD 2, PSA 71.42, QED 0.72
Compound (SMILES): F[C@H]1CNCC[C@H]1n1nnc2cnc3[nH]ccc3c21
InChIKey: BIWCELRLKBXHKJ-WCBMZHEXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 260.28, ALogP 1.18, HBA 5, HBD 2, PSA 71.42, QED 0.69
Compound (SMILES): F[C@@H]1CNCC[C@H]1n1nnc2cnc3[nH]ccc3c21
InChIKey: BIWCELRLKBXHKJ-PSASIEDQSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 260.28, ALogP 1.18, HBA 5, HBD 2, PSA 71.42, QED 0.69
Compound (SMILES): N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: BOSVNYKKFYBKJG-KYZUINATSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1-mediated STAT3 phosphorylation in IL6-induced human TF1 cells
Measurement: EC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 256.31, ALogP 1.75, HBA 5, HBD 2, PSA 85.41, QED 0.69
Compound (SMILES): O[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: RCVCCGGWXOBZLD-KYZUINATSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1-mediated STAT3 phosphorylation in IL6-induced human TF1 cells
Measurement: EC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 257.3, ALogP 1.78, HBA 5, HBD 2, PSA 79.62, QED 0.7
Compound (SMILES): N#CCC(=O)N1CCC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1
InChIKey: COGIAVJREKAVDL-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1-mediated STAT3 phosphorylation in IL6-induced human TF1 cells
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 309.33, ALogP 1.38, HBA 6, HBD 1, PSA 103.49, QED 0.77
Compound (SMILES): c1ccc(CN2CCC[C@@H](n3nnc4cnc5[nH]ccc5c43)C2)cc1
InChIKey: HGJNMNJIGZNLEP-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 332.41, ALogP 3.14, HBA 5, HBD 1, PSA 62.63, QED 0.63
Compound (SMILES): C=C[C@]1(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2N(C)C1=O
InChIKey: RBXLZSWSJTUVKC-LJAQVGFWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 551.67, ALogP 3.67, HBA 8, HBD 2, PSA 102.93, QED 0.5
Compound (SMILES): C=C[C@@]1(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NN4CCN(C)CC4)cc3OC)ncc2N(C)C1=O
InChIKey: IVRPFXYSCCXTAK-MUUNZHRXSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 552.66, ALogP 2.74, HBA 9, HBD 2, PSA 106.17, QED 0.5
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIKey: GWRSATNRNFYMDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 561.61, ALogP 3.55, HBA 8, HBD 2, PSA 102.93, QED 0.55
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)cc(F)c1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIKey: WYSOLHCQRQBXQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 561.61, ALogP 3.55, HBA 8, HBD 2, PSA 102.93, QED 0.55
Compound (SMILES): COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)ccc(C(=O)NC2CCN(C)CC2)c1F
InChIKey: RXDSAQWDJRAMCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 561.61, ALogP 3.55, HBA 8, HBD 2, PSA 102.93, QED 0.55
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)CC(F)(F)C(=O)N4C)cc2)CC1
InChIKey: BAVKHKJJAGWXBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 513.59, ALogP 3.4, HBA 7, HBD 2, PSA 93.7, QED 0.63
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)c(Cl)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIKey: AEWBIFRPDTZPLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 578.06, ALogP 4.07, HBA 8, HBD 2, PSA 102.93, QED 0.53
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)ccc1C(=O)NC1CCN(C)CC1
InChIKey: JMBATVPHKFZTAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 543.62, ALogP 3.41, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)ccc1C(=O)NC1CCN(C)CC1
InChIKey: WQQPBXGJFFKXKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 527.62, ALogP 3.71, HBA 7, HBD 2, PSA 93.7, QED 0.61
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C
InChIKey: JFRNFMQDZRWAQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 507.64, ALogP 3.17, HBA 8, HBD 2, PSA 102.93, QED 0.61
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIKey: DJNZZLZKAXGMMC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 543.62, ALogP 3.41, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): CC[C@@]1(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2N(C)C1=O
InChIKey: QEIJYXMTALGXJH-GDLZYMKVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 553.68, ALogP 3.9, HBA 8, HBD 2, PSA 102.93, QED 0.53
Compound (SMILES): CC[C@]1(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2N(C)C1=O
InChIKey: QEIJYXMTALGXJH-LJAQVGFWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 553.68, ALogP 3.9, HBA 8, HBD 2, PSA 102.93, QED 0.53
Compound (SMILES): C=CC[C@H]1CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2N(C)C1=O
InChIKey: DWBXNQKRJAOIHK-NRFANRHFSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 547.7, ALogP 3.97, HBA 8, HBD 2, PSA 102.93, QED 0.48
Compound (SMILES): C=CC[C@@H]1CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2N(C)C1=O
InChIKey: DWBXNQKRJAOIHK-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 547.7, ALogP 3.97, HBA 8, HBD 2, PSA 102.93, QED 0.48
Compound (SMILES): C=C[C@@]1(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2N(C)C1=O
InChIKey: RBXLZSWSJTUVKC-GDLZYMKVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 551.67, ALogP 3.67, HBA 8, HBD 2, PSA 102.93, QED 0.5
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C#N)c1C
InChIKey: DWPRWCSXSQQBHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) assessed as inhibition of MEK phosphorylation by ELISA
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 393.81, ALogP 3.92, HBA 7, HBD 1, PSA 122.33, QED 0.47
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cc(OC)cc(OC)c2)c(C#N)c1C
InChIKey: DBTBWHAWUUWAFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) assessed as inhibition of MEK phosphorylation by ELISA
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 374.42, ALogP 3.37, HBA 7, HBD 1, PSA 97.65, QED 0.78
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(F)cc2)c(C(=O)Nc2ccccc2)c1C
InChIKey: XCDLOAKBRCAVCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) assessed as inhibition of MEK phosphorylation by ELISA
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.47, ALogP 4.88, HBA 5, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): CC(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: HCNHNBLSNVSJTJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1(unknown origin) /biotin-tagged PD-L1 (unknown origin) interaction preincubated with PD-L1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 214.26, ALogP 3.25, HBA 2, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3)CC2)n1
InChIKey: ROEDSIOKFGAIQF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 340.43, ALogP 1.75, HBA 6, HBD 2, PSA 83.04, QED 0.86
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3C#N)CC2)n1
InChIKey: SDLHNHJUCRBYLP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 365.44, ALogP 1.63, HBA 7, HBD 2, PSA 106.83, QED 0.83
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(F)cc3C(F)(F)F)CC2)n1
InChIKey: VOMILUPVYJHBMC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 426.42, ALogP 2.91, HBA 6, HBD 2, PSA 83.04, QED 0.72
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(OC)cc3C(F)(F)F)CC2)n1
InChIKey: TZYZYEHSCMXUFK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 438.45, ALogP 2.78, HBA 7, HBD 2, PSA 92.27, QED 0.72
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(Br)cc3OC(F)(F)F)CC2)n1
InChIKey: PVTFEAGMCGMRRS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of NaV1.5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.32, ALogP 3.42, HBA 7, HBD 2, PSA 92.27, QED 0.62
Compound (SMILES): CNc1nc(C2CCCCC2)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: QTWZLGJMQCNKFJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 476.55, ALogP 4.51, HBA 6, HBD 2, PSA 83.04, QED 0.64
Compound (SMILES): CNc1nc(-c2ccccc2)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: VXEBYYIBCRVIML-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 470.5, ALogP 4.13, HBA 6, HBD 2, PSA 83.04, QED 0.56
Compound (SMILES): Cc1nc(N(C)C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: MRNZGPHTJGXLIK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.45, ALogP 2.8, HBA 6, HBD 1, PSA 74.25, QED 0.8
Compound (SMILES): Cc1nc(NC(C)C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: JQHCYQUHJQOVNX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.48, ALogP 3.55, HBA 6, HBD 2, PSA 83.04, QED 0.72
Compound (SMILES): Cc1nc(N2CCOCC2)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: MVEYHUFYLLSGSR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 464.49, ALogP 2.57, HBA 7, HBD 1, PSA 83.48, QED 0.73
Compound (SMILES): COCCNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: VCAFWROPVHDKHI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 452.48, ALogP 2.79, HBA 7, HBD 2, PSA 92.27, QED 0.6
Compound (SMILES): CNc1nc(C)cc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: PEQMLSNZUIKHCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 407.44, ALogP 3.38, HBA 5, HBD 2, PSA 70.15, QED 0.8
Compound (SMILES): CNc1cc(C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: DCGXKAZNJBHAKF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 407.44, ALogP 3.38, HBA 5, HBD 2, PSA 70.15, QED 0.8
Compound (SMILES): CNc1cc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(C)n1
InChIKey: RTBQCHQUSCVRES-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.44, ALogP 3.38, HBA 5, HBD 2, PSA 70.15, QED 0.8
Compound (SMILES): CNc1cc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)cc(C)n1
InChIKey: DPCAWOVKSIPFGV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 406.45, ALogP 3.98, HBA 4, HBD 2, PSA 57.26, QED 0.79
Compound (SMILES): CNc1cc(C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)c1
InChIKey: FVBGMVCGCLYUPI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 406.45, ALogP 3.98, HBA 4, HBD 2, PSA 57.26, QED 0.79
Compound (SMILES): CNc1cc(C)cc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: HAHVDBKHQBUXEI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 406.45, ALogP 3.98, HBA 4, HBD 2, PSA 57.26, QED 0.79
Compound (SMILES): CNc1cc(C)cc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)c1
InChIKey: DFPRUHMBCYYPQC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.46, ALogP 4.59, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3OC(F)(F)F)CC2)n1
InChIKey: JKZIOOYJOLTGOX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 424.43, ALogP 2.65, HBA 7, HBD 2, PSA 92.27, QED 0.74
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3C)CC2)n1
InChIKey: IDWDVOICHIEHPL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 354.46, ALogP 2.06, HBA 6, HBD 2, PSA 83.04, QED 0.86
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3OC)CC2)n1
InChIKey: YKXLBDISPSRBNX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 370.46, ALogP 1.76, HBA 7, HBD 2, PSA 92.27, QED 0.8
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3cccc(OC(F)(F)F)c3)CC2)n1
InChIKey: JGRJKDQTCBELIZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 424.43, ALogP 2.65, HBA 7, HBD 2, PSA 92.27, QED 0.74
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(OC(F)(F)F)cc3)CC2)n1
InChIKey: YBUNCLGRFGHETR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 424.43, ALogP 2.65, HBA 7, HBD 2, PSA 92.27, QED 0.74
Compound (SMILES): CNc1nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N2CCN(C)CC2)n1
InChIKey: JXPKVUBSJSCTLI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 492.55, ALogP 2.22, HBA 8, HBD 2, PSA 89.52, QED 0.63
Compound (SMILES): CNc1nc(NC)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: NISUNIYWKLJOMA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.44, ALogP 2.51, HBA 7, HBD 3, PSA 95.07, QED 0.66
Compound (SMILES): CNc1nc(N(C)CCN(C)C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: UYEJCGAKJFSMMY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 494.57, ALogP 2.46, HBA 8, HBD 2, PSA 89.52, QED 0.55
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: BUWQYHYHSQTERY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.43, ALogP 2.77, HBA 6, HBD 2, PSA 83.04, QED 0.79
Compound (SMILES): CCc1nc(NC)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: SEBKLSNTRNFDMI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 422.45, ALogP 3.03, HBA 6, HBD 2, PSA 83.04, QED 0.74
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1cnn2-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: QTUUSRHXDAHSAU-WKILWMFISA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.55, ALogP 2.34, HBA 9, HBD 2, PSA 119.23, QED 0.51
Compound (SMILES): CCCn1nc(NC(=O)NC2C3CC4CC(C3)CC2C4)cc1C
InChIKey: MZSJMBUEKNPGKA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 316.45, ALogP 3.55, HBA 3, HBD 2, PSA 58.95, QED 0.89
Compound (SMILES): Cc1noc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1C
InChIKey: GIQFCKYJCIWEPI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 289.38, ALogP 3.38, HBA 3, HBD 2, PSA 67.16, QED 0.88
Compound (SMILES): O=C(Nc1nccs1)NC12CC3CC(CC(C3)C1)C2
InChIKey: CEPVJDPYPKTWKB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 277.39, ALogP 3.23, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): Cc1csc(NC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIKey: GZINVYLOJRBPTG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 291.42, ALogP 3.54, HBA 3, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): Cc1cnc(NC(=O)NC23CC4CC(CC(C4)C2)C3)s1
InChIKey: QDNCTWGSGILVRL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 291.42, ALogP 3.54, HBA 3, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): O=C(Nc1nc2ccccc2s1)NC12CC3CC(CC(C3)C1)C2
InChIKey: OACGUYXGEUAYHU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 327.45, ALogP 4.39, HBA 3, HBD 2, PSA 54.02, QED 0.86
Compound (SMILES): Cc1nnc(NC(=O)NC23CC4CC(CC(C4)C2)C3)o1
InChIKey: KFKMUKYFTZWIAM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 276.34, ALogP 2.47, HBA 4, HBD 2, PSA 80.05, QED 0.87
Compound (SMILES): CC(C)c1nnc(NC(=O)NC23CC4CC(CC(C4)C2)C3)o1
InChIKey: OSDZNESIEIWHIO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 304.39, ALogP 3.28, HBA 4, HBD 2, PSA 80.05, QED 0.9
Compound (SMILES): O=C(Nc1nnc(C2CC2)o1)NC12CC3CC(CC(C3)C1)C2
InChIKey: LBLNUWXTOODCFJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 302.38, ALogP 3.04, HBA 4, HBD 2, PSA 80.05, QED 0.9
Compound (SMILES): O=C(Nc1nnc(C2CCC2)o1)NC12CC3CC(CC(C3)C1)C2
InChIKey: OAZNDTCDOXCBCH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 316.41, ALogP 3.43, HBA 4, HBD 2, PSA 80.05, QED 0.9
Compound (SMILES): O=C(Nc1nnc(-c2cccs2)o1)NC12CC3CC(CC(C3)C1)C2
InChIKey: KHVOWDVVVDBYMB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 1575 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.44, ALogP 3.89, HBA 5, HBD 2, PSA 80.05, QED 0.89
Compound (SMILES): CCn1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIKey: WSAMRZBXLGSLBA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 288.4, ALogP 2.99, HBA 3, HBD 2, PSA 58.95, QED 0.9
Compound (SMILES): CCn1nc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1C
InChIKey: LDLKXIJEZCGQCE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.42, ALogP 3.3, HBA 3, HBD 2, PSA 58.95, QED 0.9
Compound (SMILES): CCCn1nc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1C
InChIKey: BUYVCAFQTNKBIY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 316.45, ALogP 3.69, HBA 3, HBD 2, PSA 58.95, QED 0.89
Compound (SMILES): Cn1cc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cn1
InChIKey: JLJQBOLRFHSCAN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 274.37, ALogP 2.51, HBA 3, HBD 2, PSA 58.95, QED 0.87
Compound (SMILES): O=C(Nc1ncco1)NC1C2CC3CC(C2)CC1C3
InChIKey: HDLORCWTSSWFJF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 261.33, ALogP 2.62, HBA 3, HBD 2, PSA 67.16, QED 0.86
Compound (SMILES): CC(C)(C)c1cc(NC(=O)NC2C3CC4CC(C3)CC2C4)no1
InChIKey: TWENLQAITOETCW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 317.43, ALogP 3.92, HBA 3, HBD 2, PSA 67.16, QED 0.87
Compound (SMILES): Cc1cc(NC(=O)NC2C3CC4CC(C3)CC2C4)no1
InChIKey: FVFRTHVGLHJWBT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 275.35, ALogP 2.93, HBA 3, HBD 2, PSA 67.16, QED 0.87
Compound (SMILES): Cc1csc(NC(=O)NC2C3CC4CC(C3)CC2C4)n1
InChIKey: BZWAQJJUJUGDCR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 291.42, ALogP 3.4, HBA 3, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): CC(C)c1nnc(NC(=O)NC2C3CC4CC(C3)CC2C4)o1
InChIKey: GYRPEMAUAOASTR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 304.39, ALogP 3.14, HBA 4, HBD 2, PSA 80.05, QED 0.9
Compound (SMILES): O=C(Nc1nnc(C2CC2)o1)NC1C2CC3CC(C2)CC1C3
InChIKey: PABDFSBOTCYGMU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 2408 nM (pChEMBL 5.619999885559082)
Descriptors: MW 302.38, ALogP 2.89, HBA 4, HBD 2, PSA 80.05, QED 0.9
Compound (SMILES): O=C(Nc1nnc(C2CCC2)o1)NC1C2CC3CC(C2)CC1C3
InChIKey: JWRUCAWPBUBNQH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 316.41, ALogP 3.28, HBA 4, HBD 2, PSA 80.05, QED 0.9
Compound (SMILES): CCn1nc(NC(=O)NC2C3CC4CC(C3)CC2C4)cc1C
InChIKey: DJRXZTPBXKMXJQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 2463 nM (pChEMBL 5.610000133514404)
Descriptors: MW 302.42, ALogP 3.16, HBA 3, HBD 2, PSA 58.95, QED 0.9
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: BRZUEBQCXAPWAC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 461.98, ALogP 4.02, HBA 5, HBD 3, PSA 113.08, QED 0.62
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)nn1
InChIKey: REQFSDHIYQCSGL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 457.56, ALogP 3.38, HBA 6, HBD 3, PSA 122.31, QED 0.61
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)no1
InChIKey: QXWOEUMASWNXPT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 430.53, ALogP 3.87, HBA 5, HBD 3, PSA 113.33, QED 0.67
Compound (SMILES): Cc1nc(NS(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)oc1C
InChIKey: KDSKEOAEBHCWLU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.56, ALogP 4.18, HBA 5, HBD 3, PSA 113.33, QED 0.64
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)n1
InChIKey: QNAJGRGDMCTDMU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 441.56, ALogP 3.68, HBA 5, HBD 3, PSA 113.08, QED 0.66
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)c1C
InChIKey: GMZIYNHFQDOVEB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 444.56, ALogP 4.18, HBA 5, HBD 3, PSA 113.33, QED 0.64
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIKey: IKUBVDMXSRATRQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 440.57, ALogP 4.16, HBA 4, HBD 4, PSA 113.32, QED 0.52
Compound (SMILES): O=C(Nc1ccncc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: RGVVIXABNNFFBD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 271.36, ALogP 3.17, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): O=C(Nc1cccnc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZSCPKWBJJLNNLZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 271.36, ALogP 3.17, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): O=C(Nc1ncccn1)NC12CC3CC(CC(C3)C1)C2
InChIKey: LJCFCSICFYRAGA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 24010 nM (pChEMBL 4.619999885559082)
Descriptors: MW 272.35, ALogP 2.57, HBA 3, HBD 2, PSA 66.91, QED 0.87
Compound (SMILES): O=C(Nc1ccncn1)NC12CC3CC(CC(C3)C1)C2
InChIKey: ASDPKGVXTPRBSD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 272.35, ALogP 2.57, HBA 3, HBD 2, PSA 66.91, QED 0.87
Compound (SMILES): O=C(Nc1ncncn1)NC12CC3CC(CC(C3)C1)C2
InChIKey: VTQOQFJPNOJBQB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 273.34, ALogP 1.96, HBA 4, HBD 2, PSA 79.8, QED 0.86
Compound (SMILES): O=C(Nc1nccnn1)NC12CC3CC(CC(C3)C1)C2
InChIKey: QTRZLDFNADTCEA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 1012 nM (pChEMBL 6)
Descriptors: MW 273.34, ALogP 1.96, HBA 4, HBD 2, PSA 79.8, QED 0.86
Compound (SMILES): O=C(Nc1ncco1)NC12CC3CC(CC(C3)C1)C2
InChIKey: GABMQXIVCDJHSC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 261.32, ALogP 2.76, HBA 3, HBD 2, PSA 67.16, QED 0.86
Compound (SMILES): O=C(Nc1ccon1)NC12CC3CC(CC(C3)C1)C2
InChIKey: YZQDEGAQXYXRFM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 261.32, ALogP 2.76, HBA 3, HBD 2, PSA 67.16, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: YDLJDOSGSKRRNU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 275.35, ALogP 3.07, HBA 3, HBD 2, PSA 67.16, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: SKLZLTPLTYBYAQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 317.43, ALogP 4.06, HBA 3, HBD 2, PSA 67.16, QED 0.86