lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC(=O)N[C@@H](Cc1cc(F)cc(-c2nccs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: JBBUENLSUWMDMI-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 596.77, ALogP 5, HBA 8, HBD 3, PSA 105.6, QED 0.29
Compound (SMILES): COCC(=O)N[C@@H](Cc1cc(-c2nccs2)ccc1F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: GJNXRLZLOPXPDU-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 596.77, ALogP 5, HBA 8, HBD 3, PSA 105.6, QED 0.29
Compound (SMILES): C#Cc1cccc(C[C@H](NC(=O)COC)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1F
InChIKey: DGWCRGXULLAKNL-KKUQBAQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
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): C#Cc1cc(C[C@H](NC(=O)COC)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)ccc1F
InChIKey: XMDOGYLRIDFOSQ-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 537.68, ALogP 3.86, HBA 6, HBD 3, PSA 92.71, QED 0.4
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 human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
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 human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
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 human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
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 human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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 human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
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 human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
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 human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
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 human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
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 human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
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 human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
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 human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
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 intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin)
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from human androgen receptor overexpressed in HEK293 cells by microbeta counting assay
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against androgen receptor expressed in CHOK1 cells after 10 to 30 mins by luciferase reporter gene assay
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
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 against human mineralocorticoid receptor expressed in CHOK1 cells after 10 to 30 mins by luciferase reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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), Rattus norvegicus
UniProt: P22199
Assay: Antagonist activity at rat GAL4-DBD fused MR ligand binding domain transfected in human Huh7 cells co-expressing GAL4-RE-Luc assessed as reduction in aldosterone-induced luciferase activity after 16 hrs in serum free condition by luciferase reporter gene assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
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: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]-estradiol from recombinant full-length human estrogen beta receptor expressed in baculovirus infected insect cells incubated overnight by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
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), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid receptor after 18 hrs by liquid scintillation counter analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 354.48, ALogP 3.51, HBA 5, HBD 2, PSA 67.43, QED 0.83
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 Gal4-fused human MR LBD (671 to 984 residues) expressed in African Green Monkey CV-1 cells assessed as inhibition of aldosterone-induced transactivation activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Displacement of TAMRA-labeled Dexamethasone from human mineralocorticoid receptor expressed in baculovirus infected insect cell lysate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity at human GFP-tagged P2Y11R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
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), 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 = 220 nM (pChEMBL 6.659999847412109)
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-])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 expressed in HEK293 cells assessed as release of intracellular calcium by fluorescence based assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 549.1
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CC2CC2)c(=O)n1Cc1ccc(C)cc1
InChIKey: IALMQIWGAXGPMA-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 > 10000 nM (pChEMBL 5)
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 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 = 470 nM (pChEMBL 6.329999923706055)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: [3H]NECA saturation binding in CHO cells expressing human recombinant A2A adenosine 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), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
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: Antagonist activity at human recombinant adenosine A3 receptor expressed in HEK293 cells
Measurement: Kd = 0.1585 nM (pChEMBL 9.800000190734863)
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 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 = 12100 nM (pChEMBL 4.920000076293945)
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 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 = 4.3 nM (pChEMBL 8.369999885559082)
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), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from rat adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
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 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 = 145 nM (pChEMBL 6.840000152587891)
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 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 = 3.4 nM (pChEMBL 8.470000267028809)
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 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 = 8 nM (pChEMBL 8.100000381469727)
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), 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 > 10000 nM (pChEMBL 5)
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), 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 = 0.36 nM (pChEMBL 9.4399995803833)
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 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 = 430 nM (pChEMBL 6.369999885559082)
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 recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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 recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
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 recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 347.37, ALogP 1.85, HBA 5, HBD 2, PSA 91.22, QED 0.83
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 recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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 recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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 recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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 binding to biotinylated stat-val peptide after 6 mins by octet assay
Measurement: Kd = 1400000 nM (pChEMBL 2.8499999046325684)
Descriptors: MW 188.23, ALogP 0.87, HBA 2, HBD 2, PSA 41.13, QED 0.63
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 recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 316.36, ALogP 0.96, HBA 5, HBD 2, PSA 76.66, QED 0.79
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), 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 = 0.46 nM (pChEMBL 9.34000015258789)
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 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-ZRKWFTTGSA-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 = 3500 nM (pChEMBL 5.460000038146973)
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: 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 = 16000 nM (pChEMBL 4.800000190734863)
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: 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 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 507.75
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: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Noncompetitive 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 = 13000 nM (pChEMBL 4.889999866485596)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin assessed as hydrolysis of H-D-Val-L-Leu-L-Lys-p-nitroanilide incubated for 2 hrs measured for 20 mins by microplate reader analysis
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 524.71, ALogP 3.48, HBA 4, HBD 4, PSA 116.4, QED 0.27
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 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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 549.55, ALogP 7.2, HBA 5, HBD 2, PSA 93.45, QED 0.25
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 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 = 25.2 nM (pChEMBL 7.599999904632568)
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)c1cccc(C(F)(F)F)c1
InChIKey: GHKDKQCJENZFNI-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 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 550.54, ALogP 6.69, HBA 6, HBD 2, PSA 106.34, QED 0.27
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 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 = 21940 nM (pChEMBL 4.659999847412109)
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 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 = 2290 nM (pChEMBL 5.639999866485596)
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 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 = 27350 nM (pChEMBL 4.559999942779541)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
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 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 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 = 132 nM (pChEMBL 6.880000114440918)
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 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 = 2650 nM (pChEMBL 5.579999923706055)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
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 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 = 19 nM (pChEMBL 7.71999979019165)
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 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 = 24 nM (pChEMBL 7.619999885559082)
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 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 = 18600 nM (pChEMBL 4.730000019073486)
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 human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization preincubated for 30 mins followed by LPA induction by FLIPR Calcium 4 dye-based fluorometric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 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 = 17500 nM (pChEMBL 4.760000228881836)
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 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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.41, ALogP 4.41, HBA 5, HBD 1, PSA 65.38, QED 0.74
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccccc3)cc2)cnn1C)c1ccccc1
InChIKey: GMRXJBDWQJHRKY-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 6.06, HBA 4, HBD 1, PSA 56.15, QED 0.44
Compound (SMILES): CC(OC(=O)Nc1c(-c2ccccc2)cnn1C)c1ccccc1Cl
InChIKey: SVHXRVCXCDHNAL-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 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.83, ALogP 5.05, HBA 4, HBD 1, PSA 56.15, QED 0.71
Compound (SMILES): CC(OC(=O)Nc1c(-c2ccc(F)cc2)cnn1C)c1ccccc1Cl
InChIKey: GHHHFOOMBYUUEO-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 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.81, ALogP 5.19, HBA 4, HBD 1, PSA 56.15, QED 0.68
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccccc2F)cnn1C)c1ccccc1Cl
InChIKey: SSMIBGPOHRVNGJ-GFCCVEGCSA-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 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 373.81, ALogP 5.19, HBA 4, HBD 1, PSA 56.15, QED 0.68
Compound (SMILES): C[C@H](OC(=O)Nc1c(-c2ccccc2F)cnn1C)c1ccccc1Cl
InChIKey: SSMIBGPOHRVNGJ-LBPRGKRZSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.82, ALogP 5.19, HBA 4, HBD 1, PSA 56.15, QED 0.68
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(CC(=O)O)cc2)cnn1C)c1ccccc1
InChIKey: OSXHOBWJSTUHNO-CQSZACIVSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.42, ALogP 4.02, HBA 5, HBD 2, PSA 93.45, QED 0.67
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)cnn1C)c1ccccc1
InChIKey: FXNTUWDUBMRIKX-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 455.51, ALogP 5.69, HBA 5, HBD 2, PSA 93.45, QED 0.37
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cnn1C)c1ccccc1
InChIKey: FSRBEBAWESSVKK-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 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 481.55, ALogP 6.18, HBA 5, HBD 2, PSA 93.45, QED 0.33
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cnn1C)c1ccccc1F
InChIKey: XJEDKOIWEUDNBI-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 499.54, ALogP 6.32, HBA 5, HBD 2, PSA 93.45, QED 0.31
Compound (SMILES): CC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cnn1C)c1ccc(F)cc1
InChIKey: KADNHYHIFGASJE-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 499.54, ALogP 6.32, HBA 5, HBD 2, PSA 93.45, QED 0.31
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: PJGAJJXOHFAPKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 365.37, ALogP -0.08, HBA 7, HBD 2, PSA 137.56, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cn2ccc(=O)c(S(N)(=O)=O)c2)cc1
InChIKey: QRZINRLKWFDVJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 386.41, ALogP -1.22, HBA 7, HBD 3, PSA 171.42, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)NS(=O)(=O)c2ccccc2Cl)ccc1=O
InChIKey: PMWUNOUYGKVOCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 405.84, ALogP -0.35, HBA 7, HBD 2, PSA 145.4, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)NS(=O)(=O)c2ccc(Cl)cc2)ccc1=O
InChIKey: HKLAZZGHXOBEGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 405.84, ALogP -0.35, HBA 7, HBD 2, PSA 145.4, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1=O
InChIKey: LWJSKBAKYBBUDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 416.39, ALogP -1.09, HBA 9, HBD 2, PSA 188.54, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)Cn2ccc(=O)c(S(N)(=O)=O)c2)cc1
InChIKey: WYAGXSPFPUDAGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 400.44, ALogP -1.19, HBA 7, HBD 3, PSA 157.43, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)NNC(=O)c2ccco2)ccc1=O
InChIKey: GHKIBXCILCIHBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 340.32, ALogP -1.45, HBA 7, HBD 3, PSA 153.5, QED 0.58
Compound (SMILES): CC1=NN(c2nc(N)nc(Cn3ccc(=O)c(S(N)(=O)=O)c3)n2)C(C)(C)C1
InChIKey: UEWDXVXIAYQDKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 392.45, ALogP -0.32, HBA 10, HBD 2, PSA 162.45, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cn(Cc2nc3ccccc3c(=O)n2-c2ccccc2)ccc1=O
InChIKey: OTCKHYLWSHPIMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 408.44, ALogP 1.24, HBA 7, HBD 1, PSA 117.05, QED 0.55
Compound (SMILES): Cc1ccc(-n2c(Cn3ccc(=O)c(S(N)(=O)=O)c3)nc3ccccc3c2=O)cc1
InChIKey: BEWVRRPBYFCICQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 422.47, ALogP 1.55, HBA 7, HBD 1, PSA 117.05, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cn(Cc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)ccc1=O
InChIKey: MKQVOVIOPCZDPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 442.88, ALogP 1.9, HBA 7, HBD 1, PSA 117.05, QED 0.52