lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2nc(C(=O)N[C@H](C(=O)OC/C=C/CCS)C(C)C)cs2)cs1
InChIKey: WXGHNRYGLKBLCX-RGDDUWESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 425.6, ALogP 3.75, HBA 8, HBD 2, PSA 81.18, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@]1(C)CSC(c2cscn2)=N1)C(=O)OC/C=C/CCS
InChIKey: KLXKRJHOGYDAJZ-CRPWZZHVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 16820 nM (pChEMBL 4.769999980926514)
Descriptors: MW 427.62, ALogP 2.96, HBA 8, HBD 2, PSA 80.65, QED 0.36
Compound (SMILES): Cc1nc(C2=N[C@](C)(C(=O)N[C@H](C(=O)OC/C=C/CCS)C(C)C)CS2)cs1
InChIKey: BOGJGFKUSDEDEE-IDVWOMCOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 13860 nM (pChEMBL 4.860000133514404)
Descriptors: MW 441.64, ALogP 3.26, HBA 8, HBD 2, PSA 80.65, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)c1csc(-c2cscn2)n1)C(=O)NCCC(=O)NO
InChIKey: DBACUCRQRGQVQV-LBPRGKRZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 397.48, ALogP 1.03, HBA 8, HBD 4, PSA 133.31, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)c1csc(-c2cscn2)n1)C(=O)NCCCC(=O)NO
InChIKey: JUCCYZNRZWSEEO-ZDUSSCGKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 411.51, ALogP 1.42, HBA 8, HBD 4, PSA 133.31, QED 0.28
Compound (SMILES): Cc1nc(-c2nc(C(=O)N[C@H](C(=O)NCCC(=O)NO)C(C)C)cs2)cs1
InChIKey: OXNCBLKNFUGWJR-ZDUSSCGKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 411.51, ALogP 1.34, HBA 8, HBD 4, PSA 133.31, QED 0.38
Compound (SMILES): Cc1nc(-c2nc(C(=O)N[C@H](C(=O)NCCCC(=O)NO)C(C)C)cs2)cs1
InChIKey: HTJULDGIRGWWGC-AWEZNQCLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 425.54, ALogP 1.73, HBA 8, HBD 4, PSA 133.31, QED 0.27
Compound (SMILES): O=C(CCCCNC(=O)c1csc(-c2cscn2)n1)NO
InChIKey: WZTICOBESMFADK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 326.4, ALogP 1.67, HBA 7, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): Cc1nc(-c2nc(C(=O)NCCCCC(=O)NO)cs2)cs1
InChIKey: YHULCWIEZUPPSB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 340.43, ALogP 1.98, HBA 7, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): O=C(CCCCNC(=O)c1csc(-c2nccs2)n1)NO
InChIKey: ZFGHUXHZSKBOPL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 326.4, ALogP 1.67, HBA 7, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): CN(C(=O)c1csc(CNS(=O)(=O)c2cccc(Cl)c2)n1)C1CCCCCC1
InChIKey: NYFXYYYKZNDWTF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 442.01, ALogP 4.07, HBA 5, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C1
InChIKey: MHUVSJCDOKWREY-DOAHWQAKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 453.05, ALogP 4.38, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N1CCCC[C@@H]1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: QOTYKOONJNXZFD-WLZKVKFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 467.03, ALogP 3.25, HBA 4, HBD 2, PSA 86.71, QED 0.71
Compound (SMILES): NC(=O)[C@]12CC3CC(C[C@@](NC(=O)CN4CCCN(c5c(Cl)cc(Cl)cc5Cl)S4(=O)=O)(C3)C1)C2
InChIKey: ICWXHBYNGUWUCV-LYAVVABMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 549.91, ALogP 3.34, HBA 4, HBD 2, PSA 112.81, QED 0.59
Compound (SMILES): COc1cc(C(=O)Nc2ccc(C(=O)N3CCCCC3)c(O)c2)cc(OC)c1OC
InChIKey: DGFZGQCRQDAHHU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 414.46, ALogP 3.3, HBA 6, HBD 2, PSA 97.33, QED 0.75
Compound (SMILES): CS(=O)(=O)NCCC(=O)N1CCC(c2cc(C(=O)N3CCC[C@H]4CCCC[C@H]43)cs2)CC1
InChIKey: MDAMEBPUQGGPMI-YLJYHZDGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 481.68, ALogP 3.19, HBA 5, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): Cc1nc2c(Cl)c(NS(=O)(=O)c3cc(Cl)ccc3Cl)ccc2s1
InChIKey: GOKDVNXJIHLRFW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 407.73, ALogP 5.37, HBA 4, HBD 1, PSA 59.06, QED 0.64
Compound (SMILES): O=C(Nc1ccc2scnc2c1)c1cc(Cl)cc(Cl)c1
InChIKey: YOOVEFYJQFOJBL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 323.2, ALogP 4.86, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): Cn1cnnc1SCC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: HRTGQJLFHQTMHT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 291.42, ALogP 2.69, HBA 5, HBD 0, PSA 47.78, QED 0.8
Compound (SMILES): CN(C)C(=O)c1ccc(COCC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: PPHGTZGXYAJCNM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 355.48, ALogP 3.69, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): O=C(COCc1cccnc1)C12CC3CC(CC(C3)C1)C2
InChIKey: OUBAQFGLQWOHIZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 285.39, ALogP 3.38, HBA 3, HBD 0, PSA 39.19, QED 0.83
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)NC(=N)N.Cl
InChIKey: NNUMTYLUQASJLS-ZIYITSQESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 341.54, ALogP 3.45, HBA 3, HBD 5, PSA 102.36, QED 0.13
Compound (SMILES): CCCCOc1ccc(CC/C=C2\SC(=O)N(CCN)C2=O)cc1
InChIKey: MPZXLTZVPUSTFY-SOFYXZRVSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin)
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 348.47, ALogP 3.34, HBA 5, HBD 1, PSA 72.63, QED 0.55
Compound (SMILES): O=C(NCCc1ccc(O)c(O)c1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2
InChIKey: NEOXEHZXYBCPRQ-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Competitive inhibition of human recombinant SphK1 using sphingosine and ATP as substrate by ADP-Quest kinase assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 425.96, ALogP 4.95, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(O)cc12
InChIKey: XYQWFMRGLYMSKX-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in human platelets by FLIPR assay in presence of 2-methylthio-ADP
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 568.64, ALogP 7.47, HBA 5, HBD 3, PSA 77.07, QED 0.3
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(Cl)cc3s1)c1c(O)ccc(Cl)c12
InChIKey: OYXRUIWYKLWHNT-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes were provided by Biology and the cloning of the receptor and P2Y1 receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384-well OptiPlates (PerkinElmer Life Sciences, Cat #6007299) in a volume of 50 uL containing 15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP (PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min. About 40 uL of the aqueous soluttion was aspirated. Plates were sealed and the [33P] 2MeS-ADP bound to the P2Y1 receptor membranes that were bound to the SPA bead were determined in a Gen 4 LEADSEEKERSM (Amersham) Image Reader. Dose-response curves (IC50) were fit by non-linear regression (Toolset an in house data processing program) and binding constants (Ki) calculated using the Cheng-Prusoff relationship (Ki=IC50/(1+L/Kd) in which a Kd for 2MeS-ADP to the P2Y1 receptor was determined to be 14 nM.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 610.61, ALogP 8.48, HBA 6, HBD 3, PSA 80.73, QED 0.22
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1c(O)ccc(C(F)(F)F)c12
InChIKey: YJEXLDWRVWNACW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in human platelets by FLIPR assay in presence of 2-methylthio-ADP
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 636.64, ALogP 8.49, HBA 5, HBD 3, PSA 77.07, QED 0.25
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(O)c2c1C1(CCN(CC(C)(C)C)CC1)CN2c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: ZKXJRRWGMUIFHW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes were provided by Biology and the cloning of the receptor and P2Y1 receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384-well OptiPlates (PerkinElmer Life Sciences, Cat #6007299) in a volume of 50 uL containing 15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP (PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min. About 40 uL of the aqueous soluttion was aspirated. Plates were sealed and the [33P] 2MeS-ADP bound to the P2Y1 receptor membranes that were bound to the SPA bead were determined in a Gen 4 LEADSEEKERSM (Amersham) Image Reader. Dose-response curves (IC50) were fit by non-linear regression (Toolset an in house data processing program) and binding constants (Ki) calculated using the Cheng-Prusoff relationship (Ki=IC50/(1+L/Kd) in which a Kd for 2MeS-ADP to the P2Y1 receptor was determined to be 14 nM.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 675.77, ALogP 6.72, HBA 7, HBD 3, PSA 114.45, QED 0.25
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1c(O)ccc(C#N)c12
InChIKey: SKOUPONJSODHEG-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes were provided by Biology and the cloning of the receptor and P2Y1 receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384-well OptiPlates (PerkinElmer Life Sciences, Cat #6007299) in a volume of 50 uL containing 15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP (PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min. About 40 uL of the aqueous soluttion was aspirated. Plates were sealed and the [33P] 2MeS-ADP bound to the P2Y1 receptor membranes that were bound to the SPA bead were determined in a Gen 4 LEADSEEKERSM (Amersham) Image Reader. Dose-response curves (IC50) were fit by non-linear regression (Toolset an in house data processing program) and binding constants (Ki) calculated using the Cheng-Prusoff relationship (Ki=IC50/(1+L/Kd) in which a Kd for 2MeS-ADP to the P2Y1 receptor was determined to be 14 nM.
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 593.65, ALogP 7.34, HBA 6, HBD 3, PSA 100.86, QED 0.29
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1c(O)ccc(Cl)c12
InChIKey: NXISLIWNMIHGEW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in human platelets by FLIPR assay in presence of 2-methylthio-ADP
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 603.09, ALogP 8.12, HBA 5, HBD 3, PSA 77.07, QED 0.27
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1c(O)ccc(F)c12
InChIKey: PTFCMHQQJABVMY-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in human platelets by FLIPR assay in presence of 2-methylthio-ADP
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 586.63, ALogP 7.61, HBA 5, HBD 3, PSA 77.07, QED 0.27
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cc(O)ccc12
InChIKey: YIEZRRRVKWCLFU-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in human platelets by FLIPR assay in presence of 2-methylthio-ADP
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 568.64, ALogP 7.47, HBA 5, HBD 3, PSA 77.07, QED 0.3
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1c(O)cccc12
InChIKey: AAYPGQDBDMWPLH-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding Assay: Binding reactions were performed in WGA FLASHPLATEs (PerkinElmer Life Sciences, Cat # SMP105A) in a volume of 200 uL containing 45 fmol of P2Y1 receptor (5 ug of total protein), 0.5 nM [33P] 2MeS-ADP (PerkinElmer; 2,000 Ci/mmol), and various concentrations of the test compound (usually between 50 uM and 10 pM) in Buffer B containing 1% DMSO. Reactions were allowed to proceed to completion at room temperature for 1 hour and then the aqueous solution aspirated.
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 568.64, ALogP 7.47, HBA 5, HBD 3, PSA 77.07, QED 0.3
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccc(O)c12
InChIKey: YAYUUHZDRAIFIU-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in human platelets by FLIPR assay in presence of 2-methylthio-ADP
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 568.64, ALogP 7.47, HBA 5, HBD 3, PSA 77.07, QED 0.3
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(F)cc3s1)c1c(O)ccc(Cl)c12
InChIKey: ACVSRSHOAKOROK-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in human platelets by FLIPR assay in presence of 2-methylthio-ADP
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 594.16, ALogP 7.97, HBA 6, HBD 3, PSA 80.73, QED 0.22
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1csc(Cl)n1)c1c(O)ccc(Cl)c12
InChIKey: RPDNRVUBIPFLJN-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes were provided by Biology and the cloning of the receptor and P2Y1 receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384-well OptiPlates (PerkinElmer Life Sciences, Cat #6007299) in a volume of 50 uL containing 15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP (PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min. About 40 uL of the aqueous soluttion was aspirated. Plates were sealed and the [33P] 2MeS-ADP bound to the P2Y1 receptor membranes that were bound to the SPA bead were determined in a Gen 4 LEADSEEKERSM (Amersham) Image Reader. Dose-response curves (IC50) were fit by non-linear regression (Toolset an in house data processing program) and binding constants (Ki) calculated using the Cheng-Prusoff relationship (Ki=IC50/(1+L/Kd) in which a Kd for 2MeS-ADP to the P2Y1 receptor was determined to be 14 nM.
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 560.55, ALogP 7.33, HBA 6, HBD 3, PSA 80.73, QED 0.31
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1)c1c(O)ccc(Cl)c12
InChIKey: KGCGMKGXHWLEDH-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in human platelets by FLIPR assay in presence of 2-methylthio-ADP
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 587.09, ALogP 8.24, HBA 4, HBD 3, PSA 67.84, QED 0.29
Compound (SMILES): COC(=O)c1ccc(O)c2c1C1(CCN(CC(C)(C)C)CC1)CN2c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: BEVLLXJNRJKQHJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in human platelets by FLIPR assay in presence of 2-methylthio-ADP
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 626.68, ALogP 7.25, HBA 7, HBD 3, PSA 103.37, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ADZYCZZGJSGGOW-LAJGZZDBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 704.84, ALogP -1.08, HBA 7, HBD 12, PSA 299.08, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IMZZWIWCQOUALL-RTNMLALUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 711.82, ALogP 0.61, HBA 7, HBD 10, PSA 257.41, QED 0.04
Compound (SMILES): CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ADZYCZZGJSGGOW-WXIAYYLYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 704.84, ALogP -1.08, HBA 7, HBD 12, PSA 299.08, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QAQKCNLBMSOGFO-QORCZRPOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 694.8, ALogP -2.35, HBA 8, HBD 13, PSA 327.76, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ATEVNLOMRGILER-ZXYZSCNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 657.78, ALogP 0.49, HBA 7, HBD 8, PSA 229.98, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(N)=O
InChIKey: IOKBTENKKDRKSV-NFGXINMFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 681.2, ALogP -0.2, HBA 7, HBD 9, PSA 250.07, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(N)=O
InChIKey: IOKBTENKKDRKSV-YAOOYPAMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 681.2, ALogP -0.2, HBA 7, HBD 9, PSA 250.07, QED 0.05
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YVMNAKQQXPYPRY-HBJVCUMASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 707.84, ALogP 1.13, HBA 6, HBD 8, PSA 228.39, QED 0.05
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZUZLOUZTYSWKTM-GASGPIRDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 730.27, ALogP 1.56, HBA 6, HBD 9, PSA 237.18, QED 0.04
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LFBJQXABZRZXDL-GASGPIRDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 821.72, ALogP 1.51, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DZNQKHMNZLNNRU-XHPANXIASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 837.72, ALogP 1.21, HBA 7, HBD 10, PSA 257.41, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ARONSXKWADDJQQ-MJWCGWGNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 688.79, ALogP 1.83, HBA 6, HBD 6, PSA 195.17, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: MNPGXWWVUBHRNN-KSAQDQTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 658.76, ALogP -0.63, HBA 7, HBD 8, PSA 241.28, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: SIBPXRLRJTXMHN-NFGXINMFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 772.65, ALogP -0.25, HBA 7, HBD 9, PSA 250.07, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: OTCZKXIVTRWIJL-NFGXINMFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 691.75, ALogP -0.95, HBA 9, HBD 9, PSA 293.21, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(Cc1cccc2ccccc12)C(N)=O
InChIKey: ZOSNQMLKRGKNRN-PRSMUBBPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 696.81, ALogP 0.3, HBA 7, HBD 9, PSA 250.07, QED 0.04
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2c(ccn2C)c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: LTUVCSMNZGLAPS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK293 cells in buffer solution with 0.5% bovine serum albumin by scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 535.41, ALogP 5.71, HBA 6, HBD 2, PSA 106.86, QED 0.3
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2[nH]c(C3CC3)cc2c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: IWIQCOQSIIZLAR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK293 cells in buffer solution with 0.5% bovine serum albumin by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 561.44, ALogP 6.58, HBA 5, HBD 3, PSA 117.72, QED 0.21
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2[nH]c(CC(C)C)cc2c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: IMGRPMCGQQLJQW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK293 cells in buffer solution with 0.5% bovine serum albumin by scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 577.49, ALogP 6.9, HBA 5, HBD 3, PSA 117.72, QED 0.19
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2[nH]c(C(C)(C)C)cc2c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: VNRRJWVPTHYLKI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK293 cells in buffer solution with 0.5% bovine serum albumin by scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 577.49, ALogP 7, HBA 5, HBD 3, PSA 117.72, QED 0.21
Compound (SMILES): CCCc1cc2c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c(Oc3ccc(CC(=O)O)cc3OC)ccc2[nH]1
InChIKey: KUEQWQLAGLHEAJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK293 cells in buffer solution with 0.5% bovine serum albumin by scintillation counting
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 563.46, ALogP 6.66, HBA 5, HBD 3, PSA 117.72, QED 0.2
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2c(cc(C)n2C)c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: YGYUHZBBVZHLKU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK293 cells in buffer solution with 0.5% bovine serum albumin by scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 549.43, ALogP 6.02, HBA 6, HBD 2, PSA 106.86, QED 0.28
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2[nH]c(C)c(Cl)c2c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: MNADVAWMBIHWMB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK293 cells in buffer solution with 0.5% bovine serum albumin by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 569.85, ALogP 6.67, HBA 5, HBD 3, PSA 117.72, QED 0.22
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2[nH]c(C#N)cc2c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: VTHNJTYEXNUZAR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK293 cells in buffer solution with 0.5% bovine serum albumin by scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 546.39, ALogP 5.58, HBA 6, HBD 3, PSA 141.51, QED 0.26
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2c(c1NS(=O)(=O)c1ccc(Cl)cc1Cl)CC(=O)N2
InChIKey: CNXYOSDMOXCMQR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK293 cells in buffer solution with 0.5% bovine serum albumin by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.38, ALogP 4.72, HBA 6, HBD 3, PSA 131.03, QED 0.38
Compound (SMILES): O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc2c(s1)CCc1cc(Cl)c(Cl)cc1-2
InChIKey: BEGIYCBXMJSJFE-BUVRLJJBSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 477.33, ALogP 5.22, HBA 7, HBD 2, PSA 117.72, QED 0.29
Compound (SMILES): O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc2c(s1)CCc1cc(Cl)c(Cl)cc1-2
InChIKey: BEGIYCBXMJSJFE-IWIPYMOSSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 477.33, ALogP 5.22, HBA 7, HBD 2, PSA 117.72, QED 0.29
Compound (SMILES): O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc2c(s1)CCc1c-2ccc(Cl)c1Cl
InChIKey: XCEJCUSUGFIQIE-ZVHZXABRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 477.33, ALogP 5.22, HBA 7, HBD 2, PSA 117.72, QED 0.29
Compound (SMILES): O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc2c(s1)CCc1c-2ccc(Cl)c1Cl
InChIKey: XCEJCUSUGFIQIE-OYKKKHCWSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 477.33, ALogP 5.22, HBA 7, HBD 2, PSA 117.72, QED 0.29
Compound (SMILES): O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc2c(s1)COc1c-2ccc(Cl)c1Cl
InChIKey: KBZVCOIIBBVMMZ-FSJBWODESA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 479.3, ALogP 5.01, HBA 8, HBD 2, PSA 126.95, QED 0.29
Compound (SMILES): O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc2c(s1)COc1c-2ccc(Cl)c1Cl
InChIKey: KBZVCOIIBBVMMZ-FMCGGJTJSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 479.3, ALogP 5.01, HBA 8, HBD 2, PSA 126.95, QED 0.29
Compound (SMILES): O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc2c(s1)COc1cc(Cl)c(Cl)cc1-2
InChIKey: KOZBTIDUIKQFSM-YDZHTSKRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 479.3, ALogP 5.01, HBA 8, HBD 2, PSA 126.95, QED 0.29
Compound (SMILES): O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc2c(s1)COc1cc(Cl)c(Cl)cc1-2
InChIKey: KOZBTIDUIKQFSM-QRVIBDJDSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 479.3, ALogP 5.01, HBA 8, HBD 2, PSA 126.95, QED 0.29
Compound (SMILES): O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc2c(s1)CSc1cc(Cl)c(Cl)cc1-2
InChIKey: PVJPULCRKCDKPZ-YDZHTSKRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 495.37, ALogP 5.73, HBA 8, HBD 2, PSA 117.72, QED 0.25
Compound (SMILES): O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc2c(s1)CSc1cc(Cl)c(Cl)cc1-2
InChIKey: PVJPULCRKCDKPZ-QRVIBDJDSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 495.37, ALogP 5.73, HBA 8, HBD 2, PSA 117.72, QED 0.25
Compound (SMILES): O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc2c(s1)CSc1c-2ccc(Cl)c1Cl
InChIKey: WZCAXBBILBSNCM-FSJBWODESA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 495.37, ALogP 5.73, HBA 8, HBD 2, PSA 117.72, QED 0.25
Compound (SMILES): O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc2c(s1)CSc1c-2ccc(Cl)c1Cl
InChIKey: WZCAXBBILBSNCM-FMCGGJTJSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 495.37, ALogP 5.73, HBA 8, HBD 2, PSA 117.72, QED 0.25
Compound (SMILES): O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc2c(s1)C[S+]([O-])c1cc(Cl)c(Cl)cc1-2
InChIKey: GOOZJSWTRQFCSX-YDZHTSKRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 511.37, ALogP 4.74, HBA 8, HBD 2, PSA 140.78, QED 0.21
Compound (SMILES): O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc2c(s1)C[S+]([O-])c1cc(Cl)c(Cl)cc1-2
InChIKey: GOOZJSWTRQFCSX-QRVIBDJDSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 511.37, ALogP 4.74, HBA 8, HBD 2, PSA 140.78, QED 0.21
Compound (SMILES): O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc2c(s1)C[S+]([O-])c1c-2ccc(Cl)c1Cl
InChIKey: UTNOIQNSFCVTAB-FSJBWODESA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 511.37, ALogP 4.74, HBA 8, HBD 2, PSA 140.78, QED 0.21
Compound (SMILES): O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc2c(s1)C[S+]([O-])c1c-2ccc(Cl)c1Cl
InChIKey: UTNOIQNSFCVTAB-FMCGGJTJSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 511.37, ALogP 4.74, HBA 8, HBD 2, PSA 140.78, QED 0.21
Compound (SMILES): O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc2c(s1)CS(=O)(=O)c1c-2ccc(Cl)c1Cl
InChIKey: XFHCZTXGFWNUAY-FSJBWODESA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 527.37, ALogP 4.41, HBA 9, HBD 2, PSA 151.86, QED 0.27
Compound (SMILES): O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc2c(s1)CS(=O)(=O)c1c-2ccc(Cl)c1Cl
InChIKey: XFHCZTXGFWNUAY-FMCGGJTJSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 527.37, ALogP 4.41, HBA 9, HBD 2, PSA 151.86, QED 0.27
Compound (SMILES): O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc2c(s1)CS(=O)(=O)c1cc(Cl)c(Cl)cc1-2
InChIKey: WXEUUGWVBOMIAM-YDZHTSKRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 527.37, ALogP 4.41, HBA 9, HBD 2, PSA 151.86, QED 0.27
Compound (SMILES): O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc2c(s1)CS(=O)(=O)c1cc(Cl)c(Cl)cc1-2
InChIKey: WXEUUGWVBOMIAM-QRVIBDJDSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 527.37, ALogP 4.41, HBA 9, HBD 2, PSA 151.86, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)-c1nc(N/N=C(\Cc3ccccc3[N+](=O)[O-])C(=O)O)sc1CC2
InChIKey: DOCIYYMWTKZCCJ-BUVRLJJBSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 468.49, ALogP 3.93, HBA 9, HBD 2, PSA 136.18, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)-c1nc(N/N=C(/Cc3ccccc3[N+](=O)[O-])C(=O)O)sc1CC2
InChIKey: DOCIYYMWTKZCCJ-IWIPYMOSSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 468.49, ALogP 3.93, HBA 9, HBD 2, PSA 136.18, QED 0.29
Compound (SMILES): COc1ccc2c(c1OC)OCc1sc(N/N=C(\Cc3ccccc3[N+](=O)[O-])C(=O)O)nc1-2
InChIKey: LRMGOHKZJYHHKE-YDZHTSKRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 470.46, ALogP 3.72, HBA 10, HBD 2, PSA 145.41, QED 0.29
Compound (SMILES): COc1ccc2c(c1OC)OCc1sc(N/N=C(/Cc3ccccc3[N+](=O)[O-])C(=O)O)nc1-2
InChIKey: LRMGOHKZJYHHKE-QRVIBDJDSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 470.46, ALogP 3.72, HBA 10, HBD 2, PSA 145.41, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)-c1nc(N/N=C(\Cc3ccccc3[N+](=O)[O-])C(=O)O)sc1CO2
InChIKey: OWKOTEFVGVORRT-YDZHTSKRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 470.46, ALogP 3.72, HBA 10, HBD 2, PSA 145.41, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)-c1nc(N/N=C(/Cc3ccccc3[N+](=O)[O-])C(=O)O)sc1CO2
InChIKey: OWKOTEFVGVORRT-QRVIBDJDSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-eIF4E (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 470.46, ALogP 3.72, HBA 10, HBD 2, PSA 145.41, QED 0.29
Compound (SMILES): Cc1c(-c2ccc(O)c(O)c2)[nH]c2ccc(O)cc12
InChIKey: NISNMBUOBIHSCC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR transfected in human HepG2 cells co-transfected with pSG5-RXR/pCMV-beta-galactosidase/p(CYP3A4)-TK-Luc assessed as inhibition of rifaximin-induced transactivation after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 255.27, ALogP 3.26, HBA 3, HBD 4, PSA 76.48, QED 0.5