lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cccc(-n2ncc3cc(Nc4ccccc4F)ccc32)c1
InChIKey: LUZNKSCCMSULRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 346.37, ALogP 4.01, HBA 4, HBD 2, PSA 72.94, QED 0.59
Compound (SMILES): CN1CCN(CCNC(=O)c2cccc(-n3ncc4cc(Nc5c(Cl)cccc5Cl)ccc43)c2)CC1
InChIKey: SFBKURBOWXSUBT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 523.47, ALogP 5.05, HBA 6, HBD 2, PSA 65.43, QED 0.36
Compound (SMILES): Cc1cccc(Nc2ccc3c(cnn3-c3cccc(C(=O)NCCN4CCN(C5CCC5)CC4)c3)c2)c1Cl
InChIKey: NDZXQUQZWJOGKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 543.12, ALogP 5.63, HBA 6, HBD 2, PSA 65.43, QED 0.3
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)n1
InChIKey: BTSPJELLIHCZLE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 476.97, ALogP 3.88, HBA 7, HBD 2, PSA 84.31, QED 0.42
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccnc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)c1
InChIKey: JAQYMLHJXIRKSU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 476.97, ALogP 3.88, HBA 7, HBD 2, PSA 84.31, QED 0.42
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ncc32)c1
InChIKey: APHJJJFSEOTNMO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 476.97, ALogP 3.88, HBA 7, HBD 2, PSA 84.31, QED 0.42
Compound (SMILES): Cc1nc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)cs1
InChIKey: APRCSRZMJCGPNC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 338.46, ALogP 4.3, HBA 6, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): Cn1cnc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)c1
InChIKey: IALIDEAJOWYECV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 321.41, ALogP 3.26, HBA 6, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): Nc1nc(-c2ccccc2)nc2sc(-c3ccccc3)cc12
InChIKey: DOOVOCKWYMYRGX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 303.39, ALogP 4.61, HBA 4, HBD 1, PSA 51.8, QED 0.59
Compound (SMILES): Nc1nc(-c2ccccc2)nc2sc(Cc3ccccc3)cc12
InChIKey: YCJUYKBUDGJHNY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 317.42, ALogP 4.53, HBA 4, HBD 1, PSA 51.8, QED 0.6
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)c1
InChIKey: KJFGCCBQFGTIJE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 342.43, ALogP 4.4, HBA 5, HBD 1, PSA 75.59, QED 0.6
Compound (SMILES): COc1ccccc1Cc1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
InChIKey: HCPSIVGZIXIKOE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 372.45, ALogP 4.41, HBA 6, HBD 1, PSA 84.82, QED 0.57
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(Cc4ccccc4Cl)sc3n2)c1
InChIKey: XLXCMWODNIWATL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 376.87, ALogP 5.06, HBA 5, HBD 1, PSA 75.59, QED 0.54
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(Cc4ccccc4F)sc3n2)c1
InChIKey: UBDBXZOMLBXFOB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 360.42, ALogP 4.54, HBA 5, HBD 1, PSA 75.59, QED 0.58
Compound (SMILES): CC(c1ccccc1)c1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
InChIKey: DSUOREHBHQCFIO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 356.45, ALogP 4.96, HBA 5, HBD 1, PSA 75.59, QED 0.56
Compound (SMILES): C=C(c1ccccc1)c1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
InChIKey: BHVPOSFNSGUGIO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 354.44, ALogP 4.87, HBA 5, HBD 1, PSA 75.59, QED 0.57
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(C4(c5ccccc5)CC4)sc3n2)c1
InChIKey: JWFFZYKQEFJTQY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 368.47, ALogP 4.89, HBA 5, HBD 1, PSA 75.59, QED 0.56
Compound (SMILES): Nc1nc(-c2cccc(F)c2)nc2sc(Cc3ccccc3)cc12
InChIKey: BRMQUXUPXMYYIL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 335.41, ALogP 4.67, HBA 4, HBD 1, PSA 51.8, QED 0.59
Compound (SMILES): Nc1nc(-c2cccc(C(F)(F)F)c2)nc2sc(Cc3ccccc3)cc12
InChIKey: PKRVBBALEJXYBE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1016 nM (pChEMBL 5.989999771118164)
Descriptors: MW 385.41, ALogP 5.55, HBA 4, HBD 1, PSA 51.8, QED 0.5
Compound (SMILES): COc1cccc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)c1
InChIKey: ULJTUNXFPWCVPW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 347.44, ALogP 4.54, HBA 5, HBD 1, PSA 61.03, QED 0.59
Compound (SMILES): Nc1nc(-c2ccccn2)nc2sc(Cc3ccccc3)cc12
InChIKey: BCOZEEXKYOJQRS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 318.41, ALogP 3.93, HBA 5, HBD 1, PSA 64.69, QED 0.62
Compound (SMILES): Nc1nc(-c2cccnc2)nc2sc(Cc3ccccc3)cc12
InChIKey: ZIPXHYWCPDUDDE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 318.41, ALogP 3.93, HBA 5, HBD 1, PSA 64.69, QED 0.62
Compound (SMILES): Nc1nc(-c2ccncc2)nc2sc(Cc3ccccc3)cc12
InChIKey: YRAKFXFULYRCLD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 318.41, ALogP 3.93, HBA 5, HBD 1, PSA 64.69, QED 0.62
Compound (SMILES): Nc1nc(-c2cnccn2)nc2sc(Cc3ccccc3)cc12
InChIKey: WOPLPHFZOGXYJK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 319.39, ALogP 3.32, HBA 6, HBD 1, PSA 77.58, QED 0.63
Compound (SMILES): Nc1nc(-c2ncccn2)nc2sc(Cc3ccccc3)cc12
InChIKey: ZAJVOCNBXNLYGC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 319.39, ALogP 3.32, HBA 6, HBD 1, PSA 77.58, QED 0.63
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)n1
InChIKey: BCIJZIDPONGWKE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 343.42, ALogP 3.8, HBA 6, HBD 1, PSA 88.48, QED 0.61
Compound (SMILES): Nc1nc(-c2cccc(Cl)n2)nc2sc(Cc3ccccc3)cc12
InChIKey: AZFPAXQMFUACBE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 352.85, ALogP 4.58, HBA 5, HBD 1, PSA 64.69, QED 0.55
Compound (SMILES): N#Cc1cncc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)c1
InChIKey: GSYLTEPLLSSIKX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 343.42, ALogP 3.8, HBA 6, HBD 1, PSA 88.48, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc(N)c3cc(CCc4ccccc4)sc3n2)o1
InChIKey: CZCQGKAJTJOUKQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 335.43, ALogP 4.63, HBA 5, HBD 1, PSA 64.94, QED 0.59
Compound (SMILES): COc1ccccc1Cc1cc2c(N)nc(-c3ccc(C)o3)nc2s1
InChIKey: YGURUQQTVSHGEJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 351.43, ALogP 4.44, HBA 6, HBD 1, PSA 74.17, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc(N)c3cc(Cc4ccccc4Cl)sc3n2)o1
InChIKey: MYJRPHGICROETI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 355.85, ALogP 5.09, HBA 5, HBD 1, PSA 64.94, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc(N)c3cc(Cc4ccccc4F)sc3n2)o1
InChIKey: SIHPOFYQCVJROB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 339.39, ALogP 4.57, HBA 5, HBD 1, PSA 64.94, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc(N)c3cc(C(C)c4ccccc4)sc3n2)o1
InChIKey: BOOIVHMUPCSFPC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 335.43, ALogP 4.99, HBA 5, HBD 1, PSA 64.94, QED 0.57
Compound (SMILES): CCc1ccc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)o1
InChIKey: ANVWGBHEIKDLMZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 335.43, ALogP 4.69, HBA 5, HBD 1, PSA 64.94, QED 0.59
Compound (SMILES): CC(C)c1ccc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)o1
InChIKey: BVTZXEVYMYHUKI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 349.46, ALogP 5.25, HBA 5, HBD 1, PSA 64.94, QED 0.55
Compound (SMILES): CCN(CC)C(=O)C1(C)Sc2ccccc2-c2c1c1ccccc1n2CCF
InChIKey: LPTQQHWFDGRYJV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 396.53, ALogP 5.47, HBA 3, HBD 0, PSA 25.24, QED 0.57
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1cc(OC)ccc1n2CCF
InChIKey: UZKHZSTUQXRUJW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 412.53, ALogP 5.3, HBA 4, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): Nc1nc(-c2ccc(C3CC3)o2)nc2sc(Cc3ccccc3)cc12
InChIKey: NVNOBGYXPMPAEC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 347.44, ALogP 5, HBA 5, HBD 1, PSA 64.94, QED 0.56
Compound (SMILES): N#Cc1ccc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)o1
InChIKey: CRBRCZHPLVWUME-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 332.39, ALogP 4, HBA 6, HBD 1, PSA 88.73, QED 0.61
Compound (SMILES): Nc1nc(-c2ccc(C(F)F)o2)nc2sc(Cc3ccccc3)cc12
InChIKey: AURLHFYBUXKXRM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 357.38, ALogP 5.06, HBA 5, HBD 1, PSA 64.94, QED 0.55
Compound (SMILES): COc1ccccc1Cc1cc2c(N)nc(-c3ccc(C(F)F)o3)nc2s1
InChIKey: UAGQRYJXRUJZTP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 387.41, ALogP 5.07, HBA 6, HBD 1, PSA 74.17, QED 0.52
Compound (SMILES): Nc1nc(C2CCCO2)nc2sc(Cc3ccccc3)cc12
InChIKey: MFDGKTWFFVHPFX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 311.41, ALogP 3.72, HBA 5, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): Nc1nc(-c2ncco2)nc2sc(Cc3ccccc3)cc12
InChIKey: WBPDJKYORJQJOS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 308.37, ALogP 3.52, HBA 6, HBD 1, PSA 77.83, QED 0.63
Compound (SMILES): Nc1nc(-c2cnco2)nc2sc(Cc3ccccc3)cc12
InChIKey: GQQVMWJRFKUPHG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 308.37, ALogP 3.52, HBA 6, HBD 1, PSA 77.83, QED 0.63
Compound (SMILES): Cc1csc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)n1
InChIKey: CGLAAXXKQBXPQP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 338.46, ALogP 4.3, HBA 6, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C)CN1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1nc2ccccc2[nH]1
InChIKey: NWCLUPOGVWVFRT-OLILMLBXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Negative logarithm of the molar concentration required to double the agonist concentration to achieve the original response in mu receptor from mouse vas deferens (MVD)
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 539.68, ALogP 3.92, HBA 5, HBD 4, PSA 110.35, QED 0.26
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CC#N)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: CTJBFJRLIYRRCN-BMILHVPESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 518.47
Compound (SMILES): O=C(O)c1cc2occ(CCc3ccccc3)c2[nH]1
InChIKey: CUCMYHOPTSUPIM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Competitive inhibition of human recombinant DAAO by Michaelis-Menten plot analysis in presence of D-serine
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 255.27, ALogP 3.24, HBA 2, HBD 2, PSA 66.23, QED 0.75
Compound (SMILES): Oc1noc2cc(Cl)c(Cl)cc12
InChIKey: IEAQWYJSDRWQBA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Competitive inhibition of human recombinant DAAO by Michaelis-Menten plot analysis in presence of D-serine
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 204.01, ALogP 2.84, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): O[C@H]1CC[C@H](c2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: VKZMICHNLVMXRJ-UAPYVXQJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 317.47, ALogP 3.96, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(=O)C(C)C
InChIKey: KCVZIKOQIUERQO-UQGXDOBHSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 698.77, ALogP 5.56, HBA 12, HBD 1, PSA 175.25, QED 0.24
Compound (SMILES): Clc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1Cl
InChIKey: BDYKVWRVXQLRPX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.36, ALogP 5.93, HBA 4, HBD 0, PSA 32.26, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: VERDULHGTFVKHY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.56, ALogP 4.12, HBA 5, HBD 0, PSA 66.4, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2cc(-c3ccccn3)nc3ccccc23)CC1
InChIKey: RTTRPGNGUNHCDS-MHZLTWQESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.58, ALogP 3.69, HBA 5, HBD 1, PSA 78.43, QED 0.46
Compound (SMILES): CC(=O)Nc1ncc(CC(=O)N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)s1
InChIKey: AFTGNLNWBPWQIX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.57, ALogP 3.6, HBA 7, HBD 1, PSA 91.32, QED 0.48
Compound (SMILES): c1ccc(-c2nc(N3CCCCC3)c3ccccc3n2)nc1
InChIKey: VWJBHAJZRMZXAZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.37, ALogP 3.68, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): c1ccc(-c2cc(N3CCCCC3)c3ccccc3n2)nc1
InChIKey: USOJNBCSEBSXNR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.38, ALogP 4.29, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): CC(O)c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: UQFQVMODAAJALN-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.52, ALogP 4.68, HBA 5, HBD 1, PSA 52.49, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: YTKOBAQQHKWHKR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.53, ALogP 4.8, HBA 6, HBD 0, PSA 58.56, QED 0.42
Compound (SMILES): O=C(O)c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: DQTWFIUHKWDTSD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.48, ALogP 4.32, HBA 5, HBD 1, PSA 69.56, QED 0.54
Compound (SMILES): CCOC(=O)COc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: IOCJYWLSXRUGLP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.56, ALogP 4.57, HBA 7, HBD 0, PSA 67.79, QED 0.37
Compound (SMILES): Oc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: OQYRBFHDQXGXBC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.47, ALogP 4.33, HBA 5, HBD 1, PSA 52.49, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: HJHAKSODAODVOI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.47, ALogP 4.53, HBA 6, HBD 0, PSA 75.4, QED 0.36
Compound (SMILES): O=Cc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: QGWSVGFYCOWDJT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.48, ALogP 4.44, HBA 5, HBD 0, PSA 49.33, QED 0.48
Compound (SMILES): C=CCOc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: ORIRHPVKIBSZNT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.53, ALogP 5.19, HBA 5, HBD 0, PSA 41.49, QED 0.4
Compound (SMILES): COc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: JSKOBBAIXHUWTC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 396.49, ALogP 4.63, HBA 5, HBD 0, PSA 41.49, QED 0.5
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@@H](NCCCCc2ccccc2)c2ccccc2)c1Cl
InChIKey: UZZVALJVPJZKDU-RUZDIDTESA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.48, ALogP 6.92, HBA 5, HBD 2, PSA 62.73, QED 0.22
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NCCNc2ccc(C(F)(F)F)cn2)c1Cl
InChIKey: RKRMHCLBTVBYAU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.81, ALogP 4.44, HBA 6, HBD 2, PSA 75.62, QED 0.59
Compound (SMILES): Clc1nc(-c2ccccn2)nc2ccccc12
InChIKey: WEQSCSKJHXQJOB-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.68, ALogP 3.35, HBA 3, HBD 0, PSA 38.67, QED 0.61
Compound (SMILES): COc1cc(O)c2c(c1)CC(=O)CCCC(=O)CCC[C@@H](C)OC2=O
InChIKey: KZNJLZNZCKOJIX-GFCCVEGCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-enkephalin from human delta opioid receptor transfected in CHOK1 cells after 60 mins
Measurement: Ki = 7312 nM (pChEMBL 5.139999866485596)
Descriptors: MW 348.4, ALogP 2.98, HBA 6, HBD 1, PSA 89.9, QED 0.78
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(=O)c1ccccc1
InChIKey: ZEECICMMDUHSOU-XPZAPRPFSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsomal membranes assessed as decrease in formation of [14C]cholesteryl oleate from [1,14C]oleoyl co-enzyme A after 5 mins by bio-image analyzer
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 732.79, ALogP 6.21, HBA 12, HBD 1, PSA 175.25, QED 0.17
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(=O)c1ccccc1
InChIKey: GKBIVOBKGQWSLW-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsomal membranes assessed as decrease in formation of [14C]cholesteryl oleate from [1,14C]oleoyl co-enzyme A after 5 mins by bio-image analyzer
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 645.71, ALogP 5.05, HBA 11, HBD 1, PSA 151.46, QED 0.28
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(=O)c3ccc(C#N)cc3)C[C@H]2[C@]1(C)C(=O)O
InChIKey: JDRFTRQWGQIASU-VRKOFYPXSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsome membranes using [1-14C]oleoyl coenzyme A as substrate incubated for 5 mins
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 642.66, ALogP 4.44, HBA 11, HBD 2, PSA 186.25, QED 0.37
Compound (SMILES): COC(=O)[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(=O)c3ccc(C#N)cc3)C[C@H]21
InChIKey: POGNFPWKPIMOBK-KKGKHKOLSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsome membranes using [1-14C]oleoyl coenzyme A as substrate incubated for 5 mins
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 656.69, ALogP 4.53, HBA 12, HBD 1, PSA 175.25, QED 0.3
Compound (SMILES): CC(C)C(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)C(C)C
InChIKey: LNHXCGUBABIYJG-XFMJBVJYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsomal membranes assessed as decrease in formation of [14C]cholesteryl oleate from [1,14C]oleoyl co-enzyme A after 5 mins by bio-image analyzer
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 726.82, ALogP 6.19, HBA 12, HBD 1, PSA 175.25, QED 0.21
Compound (SMILES): CCCCCC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)CCCCC
InChIKey: PHKZYQXWQLVHMJ-DOLRMFLESA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsomal membranes assessed as decrease in formation of [14C]cholesteryl oleate from [1,14C]oleoyl co-enzyme A after 5 mins by bio-image analyzer
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 782.93, ALogP 8.04, HBA 12, HBD 1, PSA 175.25, QED 0.09
Compound (SMILES): C[C@]1(COC(=O)c2ccccc2)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)c1ccccc1
InChIKey: QMBMWRWYPUYZQH-RXTJMKIFSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsomal membranes assessed as decrease in formation of [14C]cholesteryl oleate from [1,14C]oleoyl co-enzyme A after 5 mins by bio-image analyzer
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 794.86, ALogP 7.51, HBA 12, HBD 1, PSA 175.25, QED 0.12
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)C(C)C
InChIKey: UTXRNGRLPLXZII-UQGXDOBHSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsomal membranes assessed as decrease in formation of [14C]cholesteryl oleate from [1,14C]oleoyl co-enzyme A after 5 mins by bio-image analyzer
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 698.77, ALogP 5.56, HBA 12, HBD 1, PSA 175.25, QED 0.24
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)c1ccccc1
InChIKey: IONKULCWHLTXDF-XPZAPRPFSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsomal membranes assessed as decrease in formation of [14C]cholesteryl oleate from [1,14C]oleoyl co-enzyme A after 5 mins by bio-image analyzer
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 732.79, ALogP 6.21, HBA 12, HBD 1, PSA 175.25, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccc(CNCC23CC4CC(CC(C4)C2)C3)cc1)NO
InChIKey: NGLDDIIVHRYURD-AATRIKPKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 340.47, ALogP 3.51, HBA 3, HBD 3, PSA 61.36, QED 0.42
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cnc3ccccc3c1)c(=O)n2[C@H]1CC[C@H](OCC(N)=O)CC1
InChIKey: GRHRLQVZBUMCGW-IYARVYRRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 5.74 nM (pChEMBL 8.239999771118164)
Descriptors: MW 458.52, ALogP 2.88, HBA 8, HBD 2, PSA 139.01, QED 0.47
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cnn(C)c1)c(=O)n2[C@H]1CC[C@H](OCC(N)=O)CC1
InChIKey: LOYNAYXFINASCA-HDJSIYSDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 411.47, ALogP 1.07, HBA 9, HBD 2, PSA 143.94, QED 0.64
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2[C@H]1CC[C@H](OCC(N)=O)CC1
InChIKey: NNXNZTDFLLHLOS-JOCQHMNTSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 397.44, ALogP 1.06, HBA 8, HBD 3, PSA 154.8, QED 0.58
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCC(N)=O)CC3)c2=O)cn1
InChIKey: VNSCNWLXUYATCI-HDJSIYSDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 439.48, ALogP 1.13, HBA 10, HBD 2, PSA 161.13, QED 0.57
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCC(N)=O)CC3)c2=O)cc1F
InChIKey: OKZQPXUPXMKTBL-HDJSIYSDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 0.312 nM (pChEMBL 9.510000228881836)
Descriptors: MW 456.48, ALogP 1.88, HBA 9, HBD 2, PSA 148.24, QED 0.57
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCC(N)=O)CC3)c2=O)cn1
InChIKey: AICMEPHIKCWYDQ-SHTZXODSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 438.49, ALogP 1.74, HBA 9, HBD 2, PSA 148.24, QED 0.59
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cnc3ccccc3c1)c(=O)n2[C@H]1CC[C@@H](OCC(N)=O)CC1
InChIKey: GRHRLQVZBUMCGW-HDICACEKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 7.41 nM (pChEMBL 8.130000114440918)
Descriptors: MW 458.52, ALogP 2.88, HBA 8, HBD 2, PSA 139.01, QED 0.47
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cnn(C)c1)c(=O)n2[C@H]1CC[C@@H](OCC(N)=O)CC1
InChIKey: LOYNAYXFINASCA-OKILXGFUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 411.47, ALogP 1.07, HBA 9, HBD 2, PSA 143.94, QED 0.64
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@@H](OCC(N)=O)CC3)c2=O)cn1
InChIKey: VNSCNWLXUYATCI-OKILXGFUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 439.48, ALogP 1.13, HBA 10, HBD 2, PSA 161.13, QED 0.57
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2[C@H]1CC[C@@H](OCC(N)=O)CC1
InChIKey: NNXNZTDFLLHLOS-BETUJISGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 6.89 nM (pChEMBL 8.15999984741211)
Descriptors: MW 397.44, ALogP 1.06, HBA 8, HBD 3, PSA 154.8, QED 0.58
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@@H](OCC(N)=O)CC3)c2=O)cc1F
InChIKey: OKZQPXUPXMKTBL-OKILXGFUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 456.48, ALogP 1.88, HBA 9, HBD 2, PSA 148.24, QED 0.57
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@@H](OCC(N)=O)CC3)c2=O)cn1
InChIKey: AICMEPHIKCWYDQ-GASCZTMLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 438.49, ALogP 1.74, HBA 9, HBD 2, PSA 148.24, QED 0.59
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cnc3ccccc3c1)c(=O)n2[C@H]1CC[C@H](OCO)CC1
InChIKey: SUGLTXJBYXYKFN-IYARVYRRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 8.01 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.5, ALogP 3.35, HBA 8, HBD 2, PSA 116.15, QED 0.48
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cnn(C)c1)c(=O)n2[C@H]1CC[C@H](OCO)CC1
InChIKey: HFFRBNFVPWVIBS-HDJSIYSDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 384.44, ALogP 1.53, HBA 9, HBD 2, PSA 121.08, QED 0.65
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2[C@H]1CC[C@H](OCO)CC1
InChIKey: FWRJSVJUWJBVFB-JOCQHMNTSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 3.44 nM (pChEMBL 8.460000038146973)
Descriptors: MW 370.41, ALogP 1.52, HBA 8, HBD 3, PSA 131.94, QED 0.59
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCO)CC3)c2=O)cn1
InChIKey: PCBMOVJBHYZWMB-HDJSIYSDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 412.45, ALogP 1.6, HBA 10, HBD 2, PSA 138.27, QED 0.6