lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#Cc1cc(F)cc(C[C@H](NC(=O)COC)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1
InChIKey: QSNMNIQIQWYQGN-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 537.68, ALogP 3.86, HBA 6, HBD 3, PSA 92.71, QED 0.4
Compound (SMILES): C#Cc1ccc(F)c(C[C@H](NC(=O)COC)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1
InChIKey: GSNQLUPJBZVXTJ-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 537.68, ALogP 3.86, HBA 6, HBD 3, PSA 92.71, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1cccc(-c2nccs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: CATNTJQWQKGLJS-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 548.75, ALogP 5.24, HBA 7, HBD 3, PSA 96.37, QED 0.34
Compound (SMILES): CCC(=O)N[C@@H](Cc1cccc(-c2nccs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: MRNBFGIRQWINAX-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 562.78, ALogP 5.63, HBA 7, HBD 3, PSA 96.37, QED 0.3
Compound (SMILES): CCOCC(=O)N[C@@H](Cc1cccc(-c2nccs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: XLZMPDBDSOQRLV-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 592.81, ALogP 5.25, HBA 8, HBD 3, PSA 105.6, QED 0.26
Compound (SMILES): CO[C@H](C)C(=O)N[C@@H](Cc1cccc(-c2nccs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: IUSARDYWEPUTPN-OZBXUNDUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 592.81, ALogP 5.25, HBA 8, HBD 3, PSA 105.6, QED 0.28
Compound (SMILES): CO[C@@H](C)C(=O)N[C@@H](Cc1cccc(-c2nccs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: IUSARDYWEPUTPN-WNQFUHBBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 592.81, ALogP 5.25, HBA 8, HBD 3, PSA 105.6, QED 0.28
Compound (SMILES): CCO[C@H](C)C(=O)N[C@@H](Cc1cccc(-c2nccs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: BTSCNDCMLRNJTB-KZNIJNHCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 606.83, ALogP 5.64, HBA 8, HBD 3, PSA 105.6, QED 0.24
Compound (SMILES): COC(OC)C(=O)N[C@@H](Cc1cccc(-c2nccs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: WFBCFVCVDDNMLZ-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 608.81, ALogP 4.84, HBA 9, HBD 3, PSA 114.83, QED 0.25
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cccc(-c3nccs3)c1)NC(=O)[C@H]1CCCO1)CC1(CCC1)O2
InChIKey: DZIXUQJNRCUJQW-QUAHOIDUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 604.82, ALogP 5.4, HBA 8, HBD 3, PSA 105.6, QED 0.28
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cccc(-c3nccs3)c1)NC(=O)[C@@H]1CCCO1)CC1(CCC1)O2
InChIKey: DZIXUQJNRCUJQW-FKWFRFQNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 604.82, ALogP 5.4, HBA 8, HBD 3, PSA 105.6, QED 0.28
Compound (SMILES): C[C@@H](O)C(=O)N[C@@H](Cc1cccc(-c2nccs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: AYUUSOCQIYXYAL-BQRPEJFJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 578.78, ALogP 4.6, HBA 8, HBD 4, PSA 116.6, QED 0.28
Compound (SMILES): O=c1sc2cc(CCCF)ccc2n1CCN1CCCCCC1
InChIKey: DNGYIBDXSUNKMV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from Sigma1 receptor in rat liver homogenate
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 336.48, ALogP 3.84, HBA 4, HBD 0, PSA 25.24, QED 0.8
Compound (SMILES): O=c1[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2n1[C@H]1C[C@H]2COCCN2C1
InChIKey: CZHIJMGMBQCQDA-HJAQZPMZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]methyltrienolone from human progesterone receptor overexpressed in HEK293 cells by microbeta counting assay
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 483.54, ALogP 4.6, HBA 5, HBD 1, PSA 59.49, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(C)=O)[C@H]1c1cccc2c(=O)cc(C)oc12
InChIKey: DXCPBIXBBLLGOZ-HXUWFJFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor expressed in CHOK1 cells after 10 to 30 mins by luciferase reporter gene assay
Measurement: IC50 = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 381.43, ALogP 3.49, HBA 6, HBD 1, PSA 85.61, QED 0.82
Compound (SMILES): CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2
InChIKey: BTBHLEZXCOBLCY-QGZVFWFLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 378.43, ALogP 2.99, HBA 6, HBD 2, PSA 110.26, QED 0.83
Compound (SMILES): C[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2ccccc2)CO1
InChIKey: NDBQYPUELRHJBZ-OCCSQVGLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 325.37, ALogP 2.38, HBA 5, HBD 1, PSA 63.69, QED 0.92
Compound (SMILES): CC1(C)Oc2cc(NS(C)(=O)=O)ccc2N(c2ccc(F)cc2)C1=O
InChIKey: AZNHWXAFPBYFGH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Binding affinity to rat mineralocorticoid receptor
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 364.4, ALogP 3.03, HBA 4, HBD 1, PSA 75.71, QED 0.91
Compound (SMILES): CC1(C)OC(=S)Nc2ccc(NS(=O)(=O)c3cccs3)cc21
InChIKey: GHXBKNOADUCFQA-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor expressed in african green monkey COS7 cells after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 354.48, ALogP 3.51, HBA 5, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(CCN(C)C3CC3)c2)ccc1S(N)(=O)=O
InChIKey: OZNCREFZUAWJQT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]Aldosterone C from rat mineralocorticoid receptor by liquid scintillation counter analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 563.6, ALogP 4.8, HBA 6, HBD 2, PSA 110.96, QED 0.37
Compound (SMILES): Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F
InChIKey: NOSNHVJANRODGR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 466.48, ALogP 4.13, HBA 5, HBD 2, PSA 88.4, QED 0.57
Compound (SMILES): Cc1ccccc1CCc1ccnc(NC(N)=O)c1
InChIKey: MOTDSKKJECQMDW-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive antagonist activity at human mineralocorticoid receptor expressed in MR-UAS-bla HEK 293T cells assessed as inhibition of aldosterone-induced receptor activation by beta-lactamase reporter gene assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 255.32, ALogP 2.67, HBA 2, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): [BH3-][P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIKey: UFAIXLICDVSVFE-VZVAPNFISA-L
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y1R expressed in 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 423.02
Compound (SMILES): [BH3-][P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIKey: UFAIXLICDVSVFE-DHHUSZJHSA-L
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human GFP-tagged P2Y1R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 423.02
Compound (SMILES): [BH3-][P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIKey: QANLRLNSAJRNNX-ALZIOWCLSA-L
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y1R expressed in 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 469.12
Compound (SMILES): [BH3-][P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIKey: QANLRLNSAJRNNX-VZEYGSQTSA-L
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y1R expressed in 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 469.12
Compound (SMILES): [BH3-][P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: WBNGHUVHRVWRPJ-QSYGCOILSA-K
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Agonist activity at rat P2Y1R assessed as glucose-dependent insulin secretion
Measurement: EC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 549.1
Compound (SMILES): N/C(CC(=O)Nc1ccccc1)=N\O
InChIKey: XTQZAZLVSUZNQQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal histidine tagged LSD1 expressed in Escherichia coli BL21 (DE3) assessed as production of H2O2 using H3K4me2 H3K4me2 (1 to 21 amino acid residues) as substrate by chemiluminescence assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 193.21, ALogP 0.76, HBA 3, HBD 3, PSA 87.71, QED 0.29
Compound (SMILES): N/C(CC(=O)Nc1ccccc1O)=N\O
InChIKey: ZMDLJQQXYFZEDG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal histidine tagged LSD1 expressed in Escherichia coli BL21 (DE3) assessed as production of H2O2 using H3K4me2 H3K4me2 (1 to 21 amino acid residues) as substrate by chemiluminescence assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 209.21, ALogP 0.47, HBA 4, HBD 4, PSA 107.94, QED 0.19
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CC2CC2)c(=O)n1Cc1ccc(C)cc1
InChIKey: IALMQIWGAXGPMA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 390.44, ALogP 2.59, HBA 7, HBD 0, PSA 70.53, QED 0.53
Compound (SMILES): CCCN1C(=O)N2CCN=C2c2[nH]c(-c3ccc(Br)cc3)nc21
InChIKey: GYGNZJDWTHECQT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 374.24, ALogP 3.25, HBA 3, HBD 1, PSA 64.59, QED 0.9
Compound (SMILES): CCCCC#Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: IJAPUBHYHCDJEW-RVXWVPLUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from CHO cells expressing human recombinant Adenosine A1 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 347.38, ALogP -0.44, HBA 9, HBD 4, PSA 139.54, QED 0.43
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1F
InChIKey: BFUXSXWTXVGUOA-QQHRNGFRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 519.7, ALogP 2.29, HBA 8, HBD 3, PSA 105.32, QED 0.35
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(C(F)(F)F)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: UKMBHSMWAQUBRZ-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 439.39, ALogP 1.11, HBA 9, HBD 4, PSA 125.55, QED 0.45
Compound (SMILES): O=C1NCCC12O[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: GFHAZFGYXHKHAK-AGLNEJJOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 522.3, ALogP 0.55, HBA 9, HBD 4, PSA 134.42, QED 0.37
Compound (SMILES): CNC(=O)[C@]1(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)SC[C@H](O)[C@@H]1O
InChIKey: MNVGTKGKXFFALK-RRUGBERISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 560.81, ALogP 1.56, HBA 9, HBD 4, PSA 125.19, QED 0.27
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4C[C@H]4c4cccc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JIRGTKPVZYPJCV-ZVWXDJDZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 451.41, ALogP 1.42, HBA 9, HBD 4, PSA 125.55, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCC4c5ccccc5-c5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TZYJXOMNJGXXGA-UMCMBGNQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor on rat whole brain membrane using [3H]N6-cyclohexyladenosine
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 445.48, ALogP 1.66, HBA 9, HBD 4, PSA 125.55, QED 0.37
Compound (SMILES): CNc1nc(C#N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CFDILUOQELMYMS-JJNLEZRASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 306.28, ALogP -1.65, HBA 10, HBD 4, PSA 149.34, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N(C)C(C)C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SIKVQYFPRNFSGT-RQXXJAGISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 562.61, ALogP 0.25, HBA 11, HBD 5, PSA 200.9, QED 0.25
Compound (SMILES): COc1ccc(-c2nsc(NC(C)=O)n2)cc1
InChIKey: PIOZHNVQJJOBJZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 249.29, ALogP 2.17, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): Cc1cc(C)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIKey: YDXZLBYHXZOWOC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]I-AB-MECA from human rat adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 386.48, ALogP 5.14, HBA 5, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)Nc3ccc(F)cc3)c3nnn(Cc4ccccc4F)c3n2)cc1
InChIKey: XMKOEROSRMQYPX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 471.47, ALogP 5.17, HBA 6, HBD 2, PSA 97.62, QED 0.37
Compound (SMILES): COC(=O)N1CCC(OC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc2ccccc23)CC1
InChIKey: JEZDEWSDZRFQQT-DNVCBOLYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by TMB-ELISA
Measurement: IC50 = 83700 nM (pChEMBL 4.079999923706055)
Descriptors: MW 373.41, ALogP 1.01, HBA 6, HBD 2, PSA 96.97, QED 0.75
Compound (SMILES): O=C(OCc1ccccc1)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc12
InChIKey: WDDNNMQSTPFSMZ-VQIMIIECSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by TMB-ELISA
Measurement: IC50 = 85700 nM (pChEMBL 4.070000171661377)
Descriptors: MW 322.36, ALogP 1.98, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): N#Cc1ccc(COC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc2ccccc23)cc1
InChIKey: QVGGPTMZUCXDDT-YLJYHZDGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by TMB-ELISA
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 347.37, ALogP 1.85, HBA 5, HBD 2, PSA 91.22, QED 0.83
Compound (SMILES): O=C(OCc1ccc(Br)cc1)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc12
InChIKey: OKOKOIXRZLVURN-VQIMIIECSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by TMB-ELISA
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 401.26, ALogP 2.74, HBA 4, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): N#Cc1ccc(COC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc2ccccc23)cc1Br
InChIKey: DJYALAFSFGHFLN-YLJYHZDGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by TMB-ELISA
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.27, ALogP 2.62, HBA 5, HBD 2, PSA 91.22, QED 0.74
Compound (SMILES): O=C(OC1CCSc2ccc(Br)cc21)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc12
InChIKey: OPUJSFZMYKHRTH-RZSJKOKISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by TMB-ELISA
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 459.37, ALogP 3.78, HBA 5, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): O=C(OC1CCS(=O)(=O)c2ccc(Br)cc21)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc12
InChIKey: AENVIUXFIDGFED-RZSJKOKISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by TMB-ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.36, ALogP 2.46, HBA 6, HBD 2, PSA 101.57, QED 0.63
Compound (SMILES): N#CC1(OC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc2ccccc23)CCCCC1
InChIKey: VRCMTLQTPNLTIN-DNVCBOLYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by TMB-ELISA
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 339.4, ALogP 2.01, HBA 5, HBD 2, PSA 91.22, QED 0.8
Compound (SMILES): O=C1Nc2ccccc2[C@]12CCNC2
InChIKey: FQSHLSLQUHZOMV-LLVKDONJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis
Measurement: IC50 = 1100000 nM (pChEMBL 2.9600000381469727)
Descriptors: MW 188.23, ALogP 0.87, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): COC(=O)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc12
InChIKey: WBRZAMFFUKWSQR-ZWNOBZJWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis
Measurement: IC50 = 242000 nM (pChEMBL 3.619999885559082)
Descriptors: MW 246.27, ALogP 0.41, HBA 4, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): O=C(OC1CCOCC1)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc12
InChIKey: HIOAPSYSJQPIRC-RHSMWYFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by TMB-ELISA
Measurement: IC50 = 114000 nM (pChEMBL 3.940000057220459)
Descriptors: MW 316.36, ALogP 0.96, HBA 5, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): CN1CCN(S(=O)(=O)c2cccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)c2)CC1
InChIKey: FICQQZAYTNFFTN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 453.53, ALogP 1.31, HBA 8, HBD 2, PSA 134.41, QED 0.59
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccccc2-c2cnc(N)c(C(=O)Nc3cccnc3)n2)CC1
InChIKey: CCYMWMPUMKVDDO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 453.53, ALogP 1.31, HBA 8, HBD 2, PSA 134.41, QED 0.59
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)c(F)c2)CC1
InChIKey: FANYLTZIIIZQJA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as substrate and [gamma32P]ATP after 20 mins by scintillation proximity assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 471.52, ALogP 1.45, HBA 8, HBD 2, PSA 134.41, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCN(C)CC2)ccc1-c1cnc(N)c(C(=O)Nc2cccnc2)n1
InChIKey: MQQYTHLICOANLK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV60
Assay: Inhibition of GSK3beta-mediated Tau phosphorylation in mouse 3T3 cells after 4 hrs by Western blot analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 467.56, ALogP 1.62, HBA 8, HBD 2, PSA 134.41, QED 0.58
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[Si](O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: FHAJFFRLMGECJB-SLJXGACLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 650.85
Compound (SMILES): CCCCNC(=O)CC[Si](O)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC
InChIKey: FBPIBRMHEXSDCR-GJDOKZOISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 557.81
Compound (SMILES): CCCCNC(=O)CC[Si](O)(O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC
InChIKey: FBPIBRMHEXSDCR-ZRKWFTTGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 557.81
Compound (SMILES): CCCCNC(=O)CC[Si](O)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2c1)[C@@H](C)CC
InChIKey: KWIRZXVSNIKDLS-KWTBFXGESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Uncompetitive inhibition of human neutrophil elastase assessed as hydrolysis of N-succinyl-Ala-Ala-Pro-Val-p-nitroanilide incubated for 2 hrs measured for 20 mins by Dixon and Cornish-Bowden analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 543.78
Compound (SMILES): CCCCNC(=O)CC[Si](O)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H](C)CC
InChIKey: SQTNLCMAIDJMET-AMDXRBSFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Uncompetitive inhibition of human neutrophil elastase assessed as hydrolysis of N-succinyl-Ala-Ala-Pro-Val-p-nitroanilide incubated for 2 hrs measured for 20 mins by Dixon and Cornish-Bowden analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 507.75
Compound (SMILES): CCCCNC(=O)CC[Si](O)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)CC
InChIKey: GYKJKPLXRVOYRH-UAGQMJEPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase assessed as hydrolysis of N-succinyl-Ala-Ala-Pro-Val-p-nitroanilide incubated for 2 hrs measured for 20 mins by microplate reader analysis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 485.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)[Si](C)(O)O
InChIKey: FOTYGPLESIQEOI-IMRHEYAYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase assessed as hydrolysis of N-succinyl-Ala-Ala-Pro-Val-p-nitroanilide incubated for 2 hrs measured for 20 mins by microplate reader analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 444.65
Compound (SMILES): CCCCNC(=O)CC[Si](c1ccccc1)(c1ccccc1)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC
InChIKey: MMYMNEQKCCGWBV-SQQUJEGXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin assessed as hydrolysis of H-D-Pro-L-Phe-L-Arg-p-nitroanilide incubated for 2 hrs measured for 20 mins by microplate reader analysis
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 678.01
Compound (SMILES): CCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC
InChIKey: VJOMUGCLHKOLJU-QLADTWODSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin assessed as hydrolysis of H-D-Pro-L-Phe-L-Arg-p-nitroanilide incubated for 2 hrs measured for 20 mins by microplate reader analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 524.71, ALogP 3.48, HBA 4, HBD 4, PSA 116.4, QED 0.27
Compound (SMILES): CCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H](C)CC
InChIKey: DQXWLGZSAQILAD-PTLVVNQVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase assessed as hydrolysis of N-succinyl-Ala-Ala-Pro-Val-p-nitroanilide incubated for 2 hrs measured for 20 mins by microplate reader analysis
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 474.65, ALogP 2.32, HBA 4, HBD 4, PSA 116.4, QED 0.29
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cnn1C)c1cccc(C(F)(F)F)c1
InChIKey: WKODFGZRSIFURU-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human recombinant LPA3 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 549.55, ALogP 7.2, HBA 5, HBD 2, PSA 93.45, QED 0.25
Compound (SMILES): CC[C@@H](C)OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cnn1C
InChIKey: BQNLUASQEMLEMB-MRXNPFEDSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 433.51, ALogP 5.22, HBA 5, HBD 2, PSA 93.45, QED 0.53
Compound (SMILES): CC(C)[C@@H](C)OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cnn1C
InChIKey: XLVNHZFCUDYJSE-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 447.54, ALogP 5.46, HBA 5, HBD 2, PSA 93.45, QED 0.5
Compound (SMILES): Cn1ncc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC1CCC1
InChIKey: CJBZKRPBSHOGLR-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 431.49, ALogP 4.97, HBA 5, HBD 2, PSA 93.45, QED 0.57
Compound (SMILES): Cc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIKey: PXQUHYSYFWQRMF-LJQANCHMSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 in human lung fibroblasts assessed as inhibition of LPA-induced contraction after 18 hrs by 3D collagen gel contraction assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 482.54, ALogP 5.67, HBA 6, HBD 2, PSA 106.34, QED 0.35
Compound (SMILES): Cc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1F
InChIKey: DHWSJRFMKGNOLK-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 500.53, ALogP 5.81, HBA 6, HBD 2, PSA 106.34, QED 0.33
Compound (SMILES): Cc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1C(F)(F)F
InChIKey: LDQIIGRTGGWHMN-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 550.54, ALogP 6.69, HBA 6, HBD 2, PSA 106.34, QED 0.27
Compound (SMILES): Cc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1cccc(C(F)(F)F)c1
InChIKey: GHKDKQCJENZFNI-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human recombinant LPA3 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 550.54, ALogP 6.69, HBA 6, HBD 2, PSA 106.34, QED 0.27
Compound (SMILES): Cc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)C(C)C
InChIKey: KXBWERIALIAZGM-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 448.52, ALogP 4.95, HBA 6, HBD 2, PSA 106.34, QED 0.53
Compound (SMILES): CC[C@@H](C)OC(=O)Nc1c(C)nnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1
InChIKey: TZOHCHAUSXOVJF-OAHLLOKOSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.5, ALogP 4.71, HBA 6, HBD 2, PSA 106.34, QED 0.56
Compound (SMILES): Cc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC(C)C1CCC1
InChIKey: SBJZFGASZPMUOO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 460.53, ALogP 5.1, HBA 6, HBD 2, PSA 106.34, QED 0.51
Compound (SMILES): Cc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC(C)(C)C
InChIKey: LZBUAKZQKXKILJ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 434.5, ALogP 4.71, HBA 6, HBD 2, PSA 106.34, QED 0.6
Compound (SMILES): Cc1nnn(-c2ccc(-c3ccc(C4(C(=O)NS(C)(=O)=O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIKey: FJLBJDCQCPHBIU-HXUWFJFHSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 559.65, ALogP 4.66, HBA 8, HBD 2, PSA 132.28, QED 0.32
Compound (SMILES): Cc1nnn(-c2ccc(-c3ccc(C4(c5nnn[nH]5)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIKey: IBFKFXWDQNBRMW-LJQANCHMSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 506.57, ALogP 5.15, HBA 8, HBD 2, PSA 123.5, QED 0.31
Compound (SMILES): CCc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIKey: UEXYOZPSIJPBGL-LJQANCHMSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 496.57, ALogP 5.92, HBA 6, HBD 2, PSA 106.34, QED 0.31
Compound (SMILES): C[C@@H](OC(=O)Nc1cnnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1
InChIKey: JBJOXXMKJMCKEL-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 468.51, ALogP 5.36, HBA 6, HBD 2, PSA 106.34, QED 0.38
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)nnn1C)c1ccccc1
InChIKey: CTNSCPPHPORJPG-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 in human lung fibroblasts assessed as inhibition of LPA-induced contraction after 18 hrs by 3D collagen gel contraction assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 456.5, ALogP 5.09, HBA 6, HBD 2, PSA 106.34, QED 0.4
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)nnn1C)c1ccccc1
InChIKey: QTUMYGXPEACCGE-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 in human lung fibroblasts assessed as inhibition of LPA-induced contraction after 18 hrs by 3D collagen gel contraction assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 482.54, ALogP 5.58, HBA 6, HBD 2, PSA 106.34, QED 0.36
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2F)nnn1C)c1ccccc1
InChIKey: IPBJLADFKWCTMI-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 in human lung fibroblasts assessed as inhibition of LPA-induced contraction after 18 hrs by 3D collagen gel contraction assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.53, ALogP 5.71, HBA 6, HBD 2, PSA 106.34, QED 0.34
Compound (SMILES): CC(C)[C@@H](C)OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)nnn1C
InChIKey: GTLJBSMYSBXGGC-MRXNPFEDSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.52, ALogP 4.86, HBA 6, HBD 2, PSA 106.34, QED 0.53
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)nnn1C)c1cccc(C(F)(F)F)c1
InChIKey: HKSCEHNRNXWQAZ-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 in human lung fibroblasts assessed as inhibition of LPA-induced contraction after 18 hrs by 3D collagen gel contraction assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 550.54, ALogP 6.59, HBA 6, HBD 2, PSA 106.34, QED 0.27
Compound (SMILES): C[C@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)nnn1C)c1cccc(C(F)(F)F)c1
InChIKey: HKSCEHNRNXWQAZ-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human recombinant LPA3 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 550.54, ALogP 6.59, HBA 6, HBD 2, PSA 106.34, QED 0.27
Compound (SMILES): C[C@@H](OC(=O)Nc1nnn(C)c1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1
InChIKey: VXALZEHUUVEFBN-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Calcium Flux Assay Using Fluorometric Imaging Plate Reader (FLIPR) Assay: Test compounds were prepared by adding 90 μL of HBSS/20 mM HEPES/0.1% BSA buffer to 2 μL of serially diluted compounds. To prepare serial dilutions, 10 mM stocks of compounds were prepared in 100% DMSO. The compound dilution plate was set up as follows: well #1 received 29 μL of stock compound and 31 μL DMSO. Wells 2-10 received 40 μL of DMSO. After mixing, 20 μL of solution from well #1 was transferred into well #2, followed by 1:3 serial dilutions out 10 steps. 2 μL of diluted compound was transferred into duplicate wells of 384 well "assay plate" and then 90 μL of buffer was added. After incubation, both the cell and "assay" plates were brought to the FLIPR and 20 μL of the diluted compounds were transferred to the cell plates by the FLIPR. Compound addition was monitored by the FLIPR to detect any agonist activity of the compounds. Plates were then incubated for 30 minutes at room temperature protected from light. After the incubation, plates were returned to the FLIPR and 20 μL of 4.5× concentrated agonist was added to the cell plates. During the assay, fluorescence readings were taken simultaneously from all 384 wells of the cell plate every 1.5 seconds. Five readings were taken to establish a stable baseline, then 20 μL of sample was rapidly (30 μL/sec) and simultaneously added to each well of the cell plate. The fluorescence was continuously monitored before, during and after sample addition for a total elapsed time of 100 seconds.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.54, ALogP 5.58, HBA 6, HBD 2, PSA 106.34, QED 0.36
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)NS(C)(=O)=O)CC4)cc3)cc2)nnn1C)c1ccccc1
InChIKey: UNLCLTXWXXTYTO-LJQANCHMSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human recombinant LPA3 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 559.65, ALogP 4.57, HBA 8, HBD 2, PSA 132.28, QED 0.32
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)NS(C)(=O)=O)CC4)cc3)cc2)nnn1C)c1cccc(C(F)(F)F)c1
InChIKey: IKJZZCLSUSZHFO-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human recombinant LPA3 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 627.65, ALogP 5.59, HBA 8, HBD 2, PSA 132.28, QED 0.26
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nnn1C)c1ccccc1
InChIKey: QVGKIYDRQMXFEP-PGYGNJIDSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 in human lung fibroblasts assessed as inhibition of LPA-induced contraction after 18 hrs by 3D collagen gel contraction assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 462.55, ALogP 5.54, HBA 6, HBD 2, PSA 106.34, QED 0.48
Compound (SMILES): Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIKey: LNDDRUPAICPXIN-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 in human lung fibroblasts assessed as inhibition of LPA-induced contraction after 18 hrs by 3D collagen gel contraction assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 456.5, ALogP 6.25, HBA 5, HBD 2, PSA 101.66, QED 0.34
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccccc2)cnn1C)c1ccccc1
InChIKey: QUWIZCMIURDWRW-CQSZACIVSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human recombinant LPA3 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.38, ALogP 4.4, HBA 4, HBD 1, PSA 56.15, QED 0.77
Compound (SMILES): COc1ccc(-c2cnn(C)c2NC(=O)O[C@H](C)c2ccccc2)cc1
InChIKey: XJCSFLIWXAMLCJ-CQSZACIVSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human recombinant LPA3 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.41, ALogP 4.41, HBA 5, HBD 1, PSA 65.38, QED 0.74