lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(Cc1cc(NC(C)=O)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1
InChIKey: LIEVGFYGPFTXAZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting in presence of 0.2 % HSA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 490.56, ALogP 5.11, HBA 5, HBD 2, PSA 105.17, QED 0.41
Compound (SMILES): CCN(Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1
InChIKey: MLOFWAOGDXRTBH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting in presence of 0.2 % HSA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 623.13, ALogP 6.6, HBA 6, HBD 2, PSA 122.24, QED 0.18
Compound (SMILES): CCN(Cc1cc(F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1
InChIKey: IHNMBVKYKRGYFQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting in presence of 0.2 % HSA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 451.49, ALogP 5.29, HBA 4, HBD 1, PSA 76.07, QED 0.48
Compound (SMILES): CCN(Cc1cc(S(C)(=O)=O)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1
InChIKey: PTOIKQXZYXVBMZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting in presence of 0.2 % HSA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 511.6, ALogP 4.55, HBA 6, HBD 1, PSA 110.21, QED 0.43
Compound (SMILES): CCN(Cc1cc(C(C)(C)O)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1
InChIKey: VVGOJQDCPYQQQU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting in presence of 0.2 % HSA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 491.58, ALogP 5.38, HBA 5, HBD 2, PSA 96.3, QED 0.4
Compound (SMILES): CCN(Cc1cc(C(=O)O)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1
InChIKey: CJZMMORVMZFBAX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting in presence of 0.2 % HSA
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 477.51, ALogP 4.85, HBA 5, HBD 2, PSA 113.37, QED 0.43
Compound (SMILES): CCN(Cc1cc(-c2cnn(C)c2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIKey: RPYZMEMQTMVNLG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 447.54, ALogP 4.15, HBA 5, HBD 1, PSA 84.66, QED 0.53
Compound (SMILES): CCN(Cc1cc(-c2cnc3ccccc3c2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIKey: XJASFYLHOFTMBH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.59, ALogP 5.96, HBA 4, HBD 1, PSA 79.73, QED 0.31
Compound (SMILES): CCN(Cc1cc(-c2ccc(F)cn2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIKey: PQOBPLIIADMJMH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 462.52, ALogP 4.95, HBA 4, HBD 1, PSA 79.73, QED 0.49
Compound (SMILES): CCOc1ccc(-c2ccc(-c3cc(CC(=O)[O-])ccc3OC)c(CN(CC)C(=O)C3CC3)c2)cn1.[Na+]
InChIKey: KKQXNJWVSUWKOH-UHFFFAOYSA-M
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.58, ALogP 5.21, HBA 5, HBD 1, PSA 88.96, QED 0.4
Compound (SMILES): CCN(Cc1cc(-c2ncc(OC)cn2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIKey: XBEGSMBAOUVMHZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 475.55, ALogP 4.21, HBA 6, HBD 1, PSA 101.85, QED 0.47
Compound (SMILES): Clc1ccc(Nc2c(-c3ccccc3)nc3cnccn23)cc1
InChIKey: DHSPDEVOVCMOIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as inhibition of phosphorylated ERK production by cell based assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 320.78, ALogP 4.79, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): CCOC(=O)c1nc2cnccn2c1Nc1ccc2c(c1)CC/C2=N\O
InChIKey: UTJFUQWAZGYUSZ-HYARGMPZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as inhibition of phosphorylated ERK production by cell based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 351.37, ALogP 2.77, HBA 8, HBD 2, PSA 101.11, QED 0.43
Compound (SMILES): O/N=C1/CCc2cc(Nc3c(-c4ccccc4)nc4cnccn34)ccc21
InChIKey: FDPUNLKAIPTKCQ-BWAHOGKJSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as inhibition of phosphorylated ERK production by cell based assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 355.4, ALogP 4.26, HBA 6, HBD 2, PSA 74.81, QED 0.43
Compound (SMILES): O/N=C1/CCc2cc(Nc3c(-c4cccnc4)nc4cnccn34)ccc21
InChIKey: KJJFOPOTOWMDHN-UQQQWYQISA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as inhibition of phosphorylated ERK production by cell based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.39, ALogP 3.66, HBA 7, HBD 2, PSA 87.7, QED 0.43
Compound (SMILES): O/N=C1/CCc2cc(Nc3c(-c4ccco4)nc4cnccn34)ccc21
InChIKey: LZPSLZSVBUUWRV-HAHDFKILSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as inhibition of phosphorylated ERK production by cell based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 345.36, ALogP 3.86, HBA 7, HBD 2, PSA 87.95, QED 0.43
Compound (SMILES): CCOC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O
InChIKey: PTMZDVIBDZFFRW-JCMHNJIXSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as inhibition of phosphorylated ERK production by cell based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 367.43, ALogP 4.34, HBA 7, HBD 2, PSA 83.81, QED 0.41
Compound (SMILES): CN(C)C(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O
InChIKey: KQAVXLJLCOYDRL-JCMHNJIXSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as inhibition of phosphorylated ERK production by cell based assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 366.45, ALogP 3.87, HBA 6, HBD 2, PSA 77.82, QED 0.54
Compound (SMILES): CN(C)CCNC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O
InChIKey: OTAZXBMUBQGRTC-UQQQWYQISA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as inhibition of phosphorylated ERK production by cell based assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 409.52, ALogP 3.46, HBA 7, HBD 3, PSA 89.85, QED 0.43
Compound (SMILES): O/N=C1/CCc2cc(Nc3csc4cnccc34)ccc21
InChIKey: PDNSFVIFLKDFNW-RGEXLXHISA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as inhibition of phosphorylated ERK production by cell based assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 295.37, ALogP 4.16, HBA 5, HBD 2, PSA 57.51, QED 0.55
Compound (SMILES): O/N=C1/CCc2cc(Nc3c(-c4ccccc4)sc4cnccc34)ccc21
InChIKey: UBWMJAQWDSWJJT-PLRJNAJWSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as inhibition of phosphorylated ERK production by cell based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 371.47, ALogP 5.83, HBA 5, HBD 2, PSA 57.51, QED 0.35
Compound (SMILES): O/N=C1/CCc2cc(Nc3c(-c4cccnc4)sc4cnccc34)ccc21
InChIKey: SAEHKXIWYZQNCR-BWAHOGKJSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as inhibition of phosphorylated ERK production by cell based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 372.45, ALogP 5.23, HBA 6, HBD 2, PSA 70.4, QED 0.38
Compound (SMILES): CCCC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O
InChIKey: WGSDNUGDMNQTLN-KQWNVCNZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as inhibition of phosphorylated ERK production by cell based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 365.46, ALogP 5.15, HBA 6, HBD 2, PSA 74.58, QED 0.37
Compound (SMILES): CN(C)C(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CC/C2=N\O
InChIKey: PYOAVEUCOHLARR-PXLXIMEGSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as inhibition of phosphorylated ERK production by cell based assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 350.38, ALogP 3.4, HBA 6, HBD 2, PSA 90.96, QED 0.56
Compound (SMILES): CN(C)CCNC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CC/C2=N\O
InChIKey: PVDQHLYZQBCVLS-KOEQRZSOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as inhibition of phosphorylated ERK production by cell based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.45, ALogP 2.99, HBA 7, HBD 3, PSA 102.99, QED 0.44
Compound (SMILES): Cc1ccc(-c2oc3cnccc3c2Nc2ccc3c(c2)CC/C3=N\O)cc1
InChIKey: KBEBEVPIQHOIGX-LHLOQNFPSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as inhibition of phosphorylated ERK production by cell based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.42, ALogP 5.67, HBA 5, HBD 2, PSA 70.65, QED 0.36
Compound (SMILES): O/N=C1\CCc2cc(Nc3c(-c4ccccn4)oc4cnccc34)ccc21
InChIKey: HTGXCMNBZHZPSF-KOEQRZSOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as inhibition of phosphorylated ERK production by cell based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 356.38, ALogP 4.76, HBA 6, HBD 2, PSA 83.54, QED 0.41
Compound (SMILES): O/N=C1/CCc2cc(Nc3c(-c4cccnc4)oc4cnccc34)ccc21
InChIKey: JPAJXZKZKLHUQE-BWAHOGKJSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as inhibition of phosphorylated ERK production by cell based assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 356.38, ALogP 4.76, HBA 6, HBD 2, PSA 83.54, QED 0.41
Compound (SMILES): Cc1cc(-c2oc3cnccc3c2Nc2ccc3c(c2)CC/C3=N\O)no1
InChIKey: MZKDXQUIMHDHKF-XQNSMLJCSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as inhibition of phosphorylated ERK production by cell based assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 360.37, ALogP 4.66, HBA 7, HBD 2, PSA 96.68, QED 0.41
Compound (SMILES): O/N=C1\CCc2cc(Nc3c(-c4ncccn4)oc4cnccc34)ccc21
InChIKey: LURMQHFSSZDCGM-PCLIKHOPSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as inhibition of phosphorylated ERK production by cell based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 357.37, ALogP 4.15, HBA 7, HBD 2, PSA 96.43, QED 0.42
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC2CC3(C)CCC2CC3)CC1
InChIKey: BYWPBSZISRTPII-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase in HUVEC assessed inhibition of as conversion of 14, 15-EET to 14, 15-DHET
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 307.44, ALogP 2.27, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC2C3CCC2CC3)CC1
InChIKey: MNHSFDMUIPFLLZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase in HUVEC assessed inhibition of as conversion of 14, 15-EET to 14, 15-DHET
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 279.38, ALogP 1.49, HBA 2, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC2CCCCCC2)CC1
InChIKey: LTDFSPICBQXVRT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase in HUVEC assessed inhibition of as conversion of 14, 15-EET to 14, 15-DHET
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 281.4, ALogP 2.02, HBA 2, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC2CCC(C(C)(C)C)CC2)CC1
InChIKey: CBNYJAMKRPHORH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase in HUVEC assessed inhibition of as conversion of 14, 15-EET to 14, 15-DHET
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 323.48, ALogP 2.9, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC2CCC(C)(C)CC2)CC1
InChIKey: UDPVDDGIONATCV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase in HUVEC assessed inhibition of as conversion of 14, 15-EET to 14, 15-DHET
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 295.43, ALogP 2.27, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: WGDIJYGQSIUZOV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase in HUVEC assessed inhibition of as conversion of 14, 15-EET to 14, 15-DHET
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 329.32, ALogP 2.84, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CC(=O)N1CCC(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: MJUXDVUGMMTXGZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase in HUVEC assessed inhibition of as conversion of 14, 15-EET to 14, 15-DHET
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 329.32, ALogP 2.84, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: UAKAZEQUWPXSOS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase in HUVEC assessed inhibition of as conversion of 14, 15-EET to 14, 15-DHET
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 345.32, ALogP 2.72, HBA 3, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: DBPGHZGPUBWOQS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase in HUVEC assessed inhibition of as conversion of 14, 15-EET to 14, 15-DHET
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 355.5, ALogP 1.68, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: UWPLTDHTKJMSCU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase in HUVEC assessed inhibition of as conversion of 14, 15-EET to 14, 15-DHET
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 365.38, ALogP 2.25, HBA 3, HBD 2, PSA 78.51, QED 0.86
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)c2cccnc2)CC1
InChIKey: VZQKXLOSWIHURY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase in HUVEC assessed inhibition of as conversion of 14, 15-EET to 14, 15-DHET
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 408.38, ALogP 3.41, HBA 4, HBD 2, PSA 83.56, QED 0.81
Compound (SMILES): O=C(NC1CCCCC1)NC1CCN(C(=O)c2ccccn2)CC1
InChIKey: YIUXZLIIOQLHCN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase in HUVEC assessed inhibition of as conversion of 14, 15-EET to 14, 15-DHET
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 330.43, ALogP 2.32, HBA 3, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: UWYCQAWAVUDULH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase in HUVEC assessed inhibition of as conversion of 14, 15-EET to 14, 15-DHET
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 393.43, ALogP 3.03, HBA 3, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: BFHZANLWUWANDR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase in HUVEC assessed inhibition of as conversion of 14, 15-EET to 14, 15-DHET
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 409.43, ALogP 2.91, HBA 4, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): CCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: VGSQNAQYXKTCLP-IGQOVBAYSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 275.39, ALogP 0.11, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: FTSCEGKYKXESFF-BYNSBNAKSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated with compound for 15 mins by in-situ enzyme inhibition assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 289.42, ALogP 0.5, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YMYODBBUEFCWGO-LXTVHRRPSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 305.42, ALogP -0.27, HBA 6, HBD 4, PSA 93.39, QED 0.42
Compound (SMILES): CCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: LLUQYJRYJAPGMA-QKPAOTATSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 319.44, ALogP 0.12, HBA 6, HBD 4, PSA 93.39, QED 0.4
Compound (SMILES): CCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: RCXJPSZNTHETPE-YYIAUSFCSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 333.47, ALogP 0.51, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): CCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: QKGFRVNZERLSSG-XMTFNYHQSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 347.5, ALogP 0.9, HBA 6, HBD 4, PSA 93.39, QED 0.37
Compound (SMILES): CCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: ZDHLSZPFRBINKG-FCGDIQPGSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.52, ALogP 1.29, HBA 6, HBD 4, PSA 93.39, QED 0.35
Compound (SMILES): CCCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: SXPLUAKSZJTQBC-IYWMVGAKSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 375.55, ALogP 1.68, HBA 6, HBD 4, PSA 93.39, QED 0.33
Compound (SMILES): CCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: LLUQYJRYJAPGMA-CAOSSQGBSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated with compound for 15 mins by in-situ enzyme inhibition assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 319.44, ALogP 0.12, HBA 6, HBD 4, PSA 93.39, QED 0.4
Compound (SMILES): CCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: RCXJPSZNTHETPE-MWDXBVQZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated with compound for 15 mins by in-situ enzyme inhibition assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.47, ALogP 0.51, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): CCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: QKGFRVNZERLSSG-WNRNVDISSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated with compound for 15 mins by in-situ enzyme inhibition assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 347.5, ALogP 0.9, HBA 6, HBD 4, PSA 93.39, QED 0.37
Compound (SMILES): CCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: ZDHLSZPFRBINKG-INDMIFKZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated with compound for 15 mins by in-situ enzyme inhibition assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 361.52, ALogP 1.29, HBA 6, HBD 4, PSA 93.39, QED 0.35
Compound (SMILES): CCCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: SXPLUAKSZJTQBC-VNTMZGSJSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated with compound for 15 mins by in-situ enzyme inhibition assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 375.55, ALogP 1.68, HBA 6, HBD 4, PSA 93.39, QED 0.33
Compound (SMILES): O=C(O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)C3CCCCC3)nc21
InChIKey: YFCASXKFFIBHBP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 phosphorylation at Tyr705 residue in human MDA-MB-231 cells by sandwich-ELISA
Measurement: IC50 = 34540 nM (pChEMBL 4.460000038146973)
Descriptors: MW 388.43, ALogP 1.27, HBA 8, HBD 2, PSA 122.47, QED 0.78
Compound (SMILES): CCCCc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3)cc2c1
InChIKey: RNLDQNXXXBUINJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 363.46, ALogP 4.96, HBA 3, HBD 1, PSA 53.68, QED 0.64
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)cc2)C1
InChIKey: HYYWPUUKZDQUNM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 397.47, ALogP 5.21, HBA 3, HBD 1, PSA 53.68, QED 0.49
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(C5CCCCC5)ccc4o3)cc2)C1
InChIKey: HGHYQVXLKNDCDC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 389.5, ALogP 5.66, HBA 3, HBD 1, PSA 53.68, QED 0.61
Compound (SMILES): CC(C)Cc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3)cc2c1
InChIKey: SKIYSJMDYYSHLN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 363.46, ALogP 4.81, HBA 3, HBD 1, PSA 53.68, QED 0.68
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(CCc5ccccc5)ccc4o3)cc2)C1
InChIKey: XYPTYXXFJCJHBW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 411.5, ALogP 5.4, HBA 3, HBD 1, PSA 53.68, QED 0.44
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(-c5cccnc5)ccc4o3)cc2)C1
InChIKey: ZJMZEWHLHVCIQJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.44, ALogP 4.68, HBA 4, HBD 1, PSA 66.57, QED 0.54
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(N5CCCCC5)ccc4o3)cc2)C1
InChIKey: QTTFXOIJPBIYRF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 390.48, ALogP 4.61, HBA 4, HBD 1, PSA 56.92, QED 0.69
Compound (SMILES): CCCCOc1ccc2cc(-c3ccc(CN4CC(C(=O)O)C4)cc3)oc2c1
InChIKey: YYGOOFBZBZGBKL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 379.46, ALogP 4.8, HBA 4, HBD 1, PSA 62.91, QED 0.57
Compound (SMILES): CCCCOc1ccc2oc(-c3ncc(CN4CC(C(=O)O)C4)s3)cc2c1
InChIKey: LHCOLDKKHIYDRM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.47, ALogP 4.25, HBA 6, HBD 1, PSA 75.8, QED 0.58
Compound (SMILES): CCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3OC)cc2c1
InChIKey: BFJBNYIYUUPKMY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 409.48, ALogP 4.8, HBA 5, HBD 1, PSA 72.14, QED 0.51
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(C5CCCCC5)ccc4o3)nc2)C1
InChIKey: UUONBZVZZSPSJA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 390.48, ALogP 5.06, HBA 4, HBD 1, PSA 66.57, QED 0.66
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)cc2F)C1
InChIKey: JJMVINKJGKZWGA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.46, ALogP 5.35, HBA 3, HBD 1, PSA 53.68, QED 0.46
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)c(F)c2)C1
InChIKey: SQBGXZIKFRKWJQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 415.46, ALogP 5.35, HBA 3, HBD 1, PSA 53.68, QED 0.46
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(C5CCCCC5)ccc4o3)c(F)c2)C1
InChIKey: QLDYLMILANVJHQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 407.49, ALogP 5.8, HBA 3, HBD 1, PSA 53.68, QED 0.58
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2sccc2c1=O
InChIKey: NJJWEWNCWUADKG-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 after 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 365.46, ALogP 2.31, HBA 7, HBD 1, PSA 87.94, QED 0.77
Compound (SMILES): Cc1csc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c12
InChIKey: DJHNXCBJNMGCIR-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 after 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 379.49, ALogP 2.61, HBA 7, HBD 1, PSA 87.94, QED 0.76
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2scc(C(F)(F)F)c2c1=O
InChIKey: DULMDLBMVWELFG-CQSZACIVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 after 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 433.46, ALogP 3.32, HBA 7, HBD 1, PSA 87.94, QED 0.68
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccsc2c1=O
InChIKey: KCZKDUARZRJQHC-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 after 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 365.46, ALogP 2.31, HBA 7, HBD 1, PSA 87.94, QED 0.77
Compound (SMILES): Cc1csc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc12
InChIKey: KATIUIKHAYYOMJ-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 after 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 379.49, ALogP 2.61, HBA 7, HBD 1, PSA 87.94, QED 0.76
Compound (SMILES): CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: IEHSRERHOYOHOA-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 400.5, ALogP 2.71, HBA 7, HBD 0, PSA 86.74, QED 0.52
Compound (SMILES): CCS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: KPYDTDKHTIUCAB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 414.53, ALogP 3.1, HBA 7, HBD 0, PSA 86.74, QED 0.48
Compound (SMILES): CCCS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: GODQVOUTCHZIOJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 428.55, ALogP 3.49, HBA 7, HBD 0, PSA 86.74, QED 0.45
Compound (SMILES): CC(C)CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: IQVPMSHPSMKSIK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 442.58, ALogP 3.73, HBA 7, HBD 0, PSA 86.74, QED 0.43
Compound (SMILES): CS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1
InChIKey: LWHDLJDNHJFUSI-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 308.4, ALogP 0.91, HBA 6, HBD 0, PSA 77.51, QED 0.59
Compound (SMILES): CCS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1
InChIKey: BXWKQAHPQICDHI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 322.43, ALogP 1.3, HBA 6, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): CCCS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1
InChIKey: FDPYTWXXVNVJLZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 336.46, ALogP 1.69, HBA 6, HBD 0, PSA 77.51, QED 0.56
Compound (SMILES): CC(C)CS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1
InChIKey: NMRGHYQXKHANMB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.48, ALogP 1.94, HBA 6, HBD 0, PSA 77.51, QED 0.55
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)CC5)nc4s3)c(F)c2)C1
InChIKey: KCMALGDZUKTGJR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.55, ALogP 5.09, HBA 5, HBD 1, PSA 66.32, QED 0.43
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2973 nM (pChEMBL 5.53000020980835)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(CC)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: OLROWHGDTNFZBH-XEMWPYQTSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to human cyclophilin B by surface plasmon resonance method
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 1216.66
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1ccc(Cl)cc1
InChIKey: AYGQGXKXYLVIMD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 271.71, ALogP 3.11, HBA 3, HBD 2, PSA 53.49, QED 0.82
Compound (SMILES): S=C(Nc1cccnc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: RQMLOTDTVWVVKB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi X10/1 trypanothione reductase assessed as inhibition of thionitrobenzoate formation by microplate reader analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.47, ALogP 3.03, HBA 3, HBD 2, PSA 40.19, QED 0.85
Compound (SMILES): Cc1cc(C)c2nc(Nc3nc(C)c(C)c(O)n3)nc(C)c2c1
InChIKey: ZQNLHQMVYUYLMK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.37, ALogP 3.41, HBA 6, HBD 2, PSA 83.82, QED 0.75
Compound (SMILES): Nc1nc(=O)c2ncn(CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O)c2[nH]1
InChIKey: WIQKIFHQKGWZBQ-UHFFFAOYSA-N
Target: DNA polymerase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54098
Assay: Inhibition of human DNA polymerase gamma by microplate reader analysis
Measurement: IC50 = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 449.15, ALogP -0.91, HBA 11, HBD 6, PSA 249.41, QED 0.2
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccccc12
InChIKey: QXTWSUQCXCWEHF-JXMROGBWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus ATCC 29213 FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 375.43, ALogP 3.69, HBA 4, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1ccncc12
InChIKey: KVQYHOITLPMKDW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 315.33, ALogP 4.22, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): CN(C)CCNc1nc2cc(C(=O)O)ccc2c2cnccc12
InChIKey: UTTHZOMQMFDLBQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM β-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.36, ALogP 2.45, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCc1ccccc1)c1ccncc12
InChIKey: QWIQBQDSYRRBAO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 329.36, ALogP 4.09, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCCc1ccccc1)c1ccncc12
InChIKey: XNRLOZWUTBNQJG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 343.39, ALogP 4.14, HBA 4, HBD 2, PSA 75.11, QED 0.53
Compound (SMILES): COc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1
InChIKey: ORFKRAIKKNYTFV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.36, ALogP 4.23, HBA 5, HBD 2, PSA 84.34, QED 0.54
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ccncc12
InChIKey: PZXKXPGUQKOESU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM β-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate).
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 367.77, ALogP 5.02, HBA 4, HBD 2, PSA 75.11, QED 0.5