lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(-c3ccc(F)cc3F)c21
InChIKey: CGDWSIXTRRATPG-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 μL containing 15 fmol of P2Y1 receptor (1.7 μg of total protein), 0.3 nM [33P] 2MeS-ADP (PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 μM 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 μg 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 μL of the aqueous solution 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 LEADSEEKER (Amersham) Image Reader.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 569.53, ALogP 8.31, HBA 4, HBD 3, PSA 73.83, QED 0.21
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(-c3ccc(F)c(F)c3)c21
InChIKey: GEEVOLFHFAFGIC-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 569.53, ALogP 8.31, HBA 4, HBD 3, PSA 73.83, QED 0.21
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(-c3cc(F)cc(F)c3)c21
InChIKey: AJKDKZYPHZFUTF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 569.53, ALogP 8.31, HBA 4, HBD 3, PSA 73.83, QED 0.21
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)c2c(O)ccc(-c3ccc(F)cc3)c21
InChIKey: OGCXTBNXXPGJEE-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 560.05, ALogP 7.93, HBA 6, HBD 3, PSA 90.38, QED 0.19
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2csc(Cl)n2)c2c(O)ccc(-c3ccc(F)cc3)c21
InChIKey: XYQCJYPMADYTIQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 509.01, ALogP 7.38, HBA 5, HBD 3, PSA 77.49, QED 0.27
Compound (SMILES): Cc1nc(NC(=O)Nc2ccccc2N2CC(C)(C)c3c(-c4ccc(F)cc4)ccc(O)c32)cs1
InChIKey: GMWZMNUBSYYVDA-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 μL containing 15 fmol of P2Y1 receptor (1.7 μg of total protein), 0.3 nM [33P] 2MeS-ADP (PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 μM 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 μg 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 μL of the aqueous solution 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 LEADSEEKER (Amersham) Image Reader.
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 488.59, ALogP 7.04, HBA 5, HBD 3, PSA 77.49, QED 0.29
Compound (SMILES): CC(C)CN1CCCC1c1ccc(NC(=O)Nc2ccccc2N2CC(C)(C)c3c(-c4ccc(F)cc4)ccc(O)c32)cc1
InChIKey: MDMCTLXHVQFKPF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 592.76, ALogP 9.06, HBA 4, HBD 3, PSA 67.84, QED 0.2
Compound (SMILES): CC(C)(C)CN1CCCC1c1ccc(NC(=O)Nc2ccccc2N2CC(C)(C)c3c(-c4ccc(F)cc4)ccc(O)c32)cc1
InChIKey: WNPYNZDVDUMJBN-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 606.79, ALogP 9.45, HBA 4, HBD 3, PSA 67.84, QED 0.2
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3ccc(F)cc3)c21
InChIKey: IIIAPLOLHURDHE-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 569.53, ALogP 8.31, HBA 4, HBD 3, PSA 73.83, QED 0.21
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)c(F)cc(-c3ccc(F)cc3)c21
InChIKey: BENMEJNWNXDMOH-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 569.53, ALogP 8.31, HBA 4, HBD 3, PSA 73.83, QED 0.21
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3ccc(Cl)cc3)c21
InChIKey: GKKHXSFPYJSHCX-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 585.99, ALogP 8.82, HBA 4, HBD 3, PSA 73.83, QED 0.2
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)c(F)cc(-c3ccc(Cl)cc3)c21
InChIKey: GVUUKFIIGJATBT-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 μL containing 15 fmol of P2Y1 receptor (1.7 μg of total protein), 0.3 nM [33P] 2MeS-ADP (PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 μM 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 μg 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 μL of the aqueous solution 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 LEADSEEKER (Amersham) Image Reader.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 585.99, ALogP 8.82, HBA 4, HBD 3, PSA 73.83, QED 0.2
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3ccc(Cl)s3)c21
InChIKey: PNBGWUVDTPJVHK-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 592.01, ALogP 8.89, HBA 5, HBD 3, PSA 73.83, QED 0.2
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3ccc(C(F)(F)F)cn3)c21
InChIKey: WNXPRFLKLJQEDJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 620.53, ALogP 8.58, HBA 5, HBD 3, PSA 86.72, QED 0.19
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3ccc(C(F)(F)F)nc3)c21
InChIKey: IADJPQJCZWGCOW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 620.53, ALogP 8.58, HBA 5, HBD 3, PSA 86.72, QED 0.19
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3cc(F)nc(F)c3)c21
InChIKey: AOVDOABPZSHYNE-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 588.51, ALogP 7.84, HBA 5, HBD 3, PSA 86.72, QED 0.16
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3ncc(F)cn3)c21
InChIKey: IGWZBERSISRSQT-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 571.51, ALogP 7.1, HBA 6, HBD 3, PSA 99.61, QED 0.22
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3cnc(Cl)cn3)c21
InChIKey: VYUFMSAVMLCEQU-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 μL containing 15 fmol of P2Y1 receptor (1.7 μg of total protein), 0.3 nM [33P] 2MeS-ADP (PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 μM 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 μg 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 μL of the aqueous solution 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 LEADSEEKER (Amersham) Image Reader.
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 587.96, ALogP 7.61, HBA 6, HBD 3, PSA 99.61, QED 0.21
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1c(O)cc(F)c(-c3ccc(Cl)cc3)c12
InChIKey: NQRMASQBYCUBKZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 697.17, ALogP 9.93, HBA 5, HBD 3, PSA 77.07, QED 0.18
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1c(O)cc(F)c(-c3ccc(F)cc3)c12
InChIKey: QRUZSZMYHPVHLO-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 680.72, ALogP 9.41, HBA 5, HBD 3, PSA 77.07, QED 0.18
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(Cl)nc3s1)c1c(O)cc(F)c(-c3ccc(F)cc3)c12
InChIKey: MEOSYRMQDNYEEI-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Antagonist activity at human pA2 by FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 689.23, ALogP 9.17, HBA 7, HBD 3, PSA 93.62, QED 0.16
Compound (SMILES): COc1ccc(OCc2ccc(I)cc2)cc1
InChIKey: PJXPICJOHCVKEN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 340.16, ALogP 3.88, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): COc1cccc(OCc2ccc(I)cc2)c1
InChIKey: GVBDDJRQERCMCH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 130.6 nM (pChEMBL 6.880000114440918)
Descriptors: MW 340.16, ALogP 3.88, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): COc1ccccc1OCc1ccc(I)cc1
InChIKey: MXMPTXJQBVDDRB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 5164.8 nM (pChEMBL 5.289999961853027)
Descriptors: MW 340.16, ALogP 3.88, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): Oc1ccc(OCc2ccc(I)cc2)cc1
InChIKey: SVLFZVXOAYUZHO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 113.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 326.13, ALogP 3.58, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): Oc1cccc(OCc2ccc(I)cc2)c1
InChIKey: UCFAVHXARCMMTI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 385.6 nM (pChEMBL 6.409999847412109)
Descriptors: MW 326.13, ALogP 3.58, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): Oc1ccccc1OCc1ccc(I)cc1
InChIKey: PJOWNUJHBFWYMW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 2831.2 nM (pChEMBL 5.550000190734863)
Descriptors: MW 326.13, ALogP 3.58, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): Fc1ccc(OCc2ccc(I)cc2)cc1
InChIKey: WFCPHRHKQQOAFF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 107.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 328.12, ALogP 4.01, HBA 1, HBD 0, PSA 9.23, QED 0.77
Compound (SMILES): Clc1ccc(OCc2ccc(I)cc2)cc1
InChIKey: AKWYXXPBRXGLJT-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 344.58, ALogP 4.52, HBA 1, HBD 0, PSA 9.23, QED 0.74
Compound (SMILES): Brc1ccc(OCc2ccc(I)cc2)cc1
InChIKey: DYTGKPVIYGWNIP-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.03, ALogP 4.63, HBA 1, HBD 0, PSA 9.23, QED 0.7
Compound (SMILES): Ic1ccc(COc2ccc(I)cc2)cc1
InChIKey: KTTSRRHPLHQQDB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 436.03, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.65
Compound (SMILES): Ic1ccc(COc2ccccc2)cc1
InChIKey: YJHGKSUSTGKZQF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 310.13, ALogP 3.87, HBA 1, HBD 0, PSA 9.23, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(OCc2ccc(I)cc2)cc1
InChIKey: YNJGUSLLXWUGBF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 117.6 nM (pChEMBL 6.929999828338623)
Descriptors: MW 366.24, ALogP 5.17, HBA 1, HBD 0, PSA 9.23, QED 0.68
Compound (SMILES): Nc1ccc(OCc2ccc(I)cc2)cc1
InChIKey: PJAIOZVATLIFQD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 409.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 325.15, ALogP 3.45, HBA 2, HBD 1, PSA 35.25, QED 0.69
Compound (SMILES): Nc1cccc(OCc2ccc(I)cc2)c1
InChIKey: ODQGSEPYHDMQKZ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 1534.7 nM (pChEMBL 5.809999942779541)
Descriptors: MW 325.15, ALogP 3.45, HBA 2, HBD 1, PSA 35.25, QED 0.69
Compound (SMILES): Nc1ccccc1OCc1ccc(I)cc1
InChIKey: RSNWJJNUPLEHBJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 325.15, ALogP 3.45, HBA 2, HBD 1, PSA 35.25, QED 0.69
Compound (SMILES): CNc1ccc(OCc2ccc(I)cc2)cc1
InChIKey: RUXUALVKPKTCFX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 339.18, ALogP 3.91, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CNc1cccc(OCc2ccc(I)cc2)c1
InChIKey: PIWCUJBEORCPGH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 593.6 nM (pChEMBL 6.230000019073486)
Descriptors: MW 339.18, ALogP 3.91, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CNc1ccccc1OCc1ccc(I)cc1
InChIKey: GMJDPXYBAHOFNG-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 20662 nM (pChEMBL 4.679999828338623)
Descriptors: MW 339.18, ALogP 3.91, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CN(C)c1ccc(OCc2ccc(I)cc2)cc1
InChIKey: MQFXILUKPVTRRK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 353.2, ALogP 3.94, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CN(C)c1cccc(OCc2ccc(I)cc2)c1
InChIKey: KWPGKQKETUCGLQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 894.2 nM (pChEMBL 6.050000190734863)
Descriptors: MW 353.2, ALogP 3.94, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1ccc(COc2ccc(I)cc2)cc1
InChIKey: KQKBBQFDQSRXEA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 340.16, ALogP 3.88, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): COc1ccc(SCc2ccc(I)cc2)cc1
InChIKey: YMRLRXDVVHOVIT-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 530.2 nM (pChEMBL 6.28000020980835)
Descriptors: MW 356.23, ALogP 4.59, HBA 2, HBD 0, PSA 9.23, QED 0.59
Compound (SMILES): COc1ccc(OCc2ccc([125I])cc2)cc1
InChIKey: PJXPICJOHCVKEN-VLPIPSKASA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Kd = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 340.16, ALogP 3.88, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(Cl)ccc3n1C)C2
InChIKey: IJLVCMAAMCBQNU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15382
Assay: Inhibition of human cardiac slowly activating delayed rectifier K+ channel expressed in CHO cells by electrophysiology assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 381.91, ALogP 4.09, HBA 3, HBD 0, PSA 28.48, QED 0.68
Compound (SMILES): CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(Cl)ncc3n1C)C2
InChIKey: MZJHESYDMKROEG-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Inhibition of human GPR103 receptor expressed in CHOK1 cells by IP-1 assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 382.9, ALogP 3.49, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3ccncc3n1C)C2
InChIKey: VEHHSNLPCDSQJA-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Inhibition of human GPR103 receptor expressed in CHOK1 cells by IP-1 assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 348.45, ALogP 2.83, HBA 4, HBD 0, PSA 41.37, QED 0.73
Compound (SMILES): CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(Br)ncc3n1C)C2
InChIKey: AURQGFNAFLUKPW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15382
Assay: Inhibition of human cardiac slowly activating delayed rectifier K+ channel expressed in CHO cells by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 427.35, ALogP 3.6, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): Cc1cc2cc(C(=O)N3CCc4cc(CN(C)C)ccc4C3)n(C)c2cn1
InChIKey: JEWNWDVCPPSWTG-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Inhibition of human GPR103 receptor expressed in CHOK1 cells by IP-1 assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 362.48, ALogP 3.14, HBA 4, HBD 0, PSA 41.37, QED 0.72
Compound (SMILES): CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(I)ncc3n1C)C2
InChIKey: FWFGMQXFTQROKB-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Inhibition of human GPR103 receptor expressed in CHOK1 cells by IP-1 assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 474.35, ALogP 3.44, HBA 4, HBD 0, PSA 41.37, QED 0.43
Compound (SMILES): C#Cc1cc2cc(C(=O)N3CCc4cc(CN(C)C)ccc4C3)n(C)c2cn1
InChIKey: CEZZNFSQMLQKBB-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Inhibition of human GPR103 receptor expressed in CHOK1 cells by IP-1 assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 372.47, ALogP 2.81, HBA 4, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(C(F)(F)F)ncc3n1C)C2
InChIKey: VGJDJTDQWBICRY-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Inhibition of human GPR103 receptor expressed in CHOK1 cells by IP-1 assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 416.45, ALogP 3.85, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(-c4ccccc4)ncc3n1C)C2
InChIKey: AOOWUKRCTFDBNJ-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Inhibition of human GPR103 receptor expressed in CHOK1 cells by IP-1 assay
Measurement: IC50 > 41000 nM (pChEMBL 4.38700008392334)
Descriptors: MW 424.55, ALogP 4.5, HBA 4, HBD 0, PSA 41.37, QED 0.48
Compound (SMILES): CC1CN(C(=O)c2cc3cc(Br)ncc3n2C)Cc2ccc(CN(C)C)cc21
InChIKey: BSGIKRCNMBTGEB-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Inhibition of human GPR103 receptor expressed in CHOK1 cells by IP-1 assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 441.37, ALogP 4.16, HBA 4, HBD 0, PSA 41.37, QED 0.57
Compound (SMILES): CC1c2ccc(CN(C)C)cc2CCN1C(=O)c1cc2cc(Cl)ncc2n1C
InChIKey: YNEAIUBIXURTMM-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Inhibition of human GPR103 receptor expressed in CHOK1 cells by IP-1 assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 396.92, ALogP 4.05, HBA 4, HBD 0, PSA 41.37, QED 0.63
Compound (SMILES): CC1Cc2cc(CN(C)C)ccc2CN1C(=O)c1cc2cc(Cl)ncc2n1C
InChIKey: XFVPHPQDPXRAFQ-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Inhibition of human GPR103 receptor expressed in CHOK1 cells by IP-1 assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 396.92, ALogP 3.88, HBA 4, HBD 0, PSA 41.37, QED 0.63
Compound (SMILES): CC(c1ccc2c(c1)CCN(C(=O)c1cc3cc(Cl)ncc3n1C)C2)N(C)C
InChIKey: AMQLOAKAHIONBV-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Inhibition of human GPR103 receptor expressed in CHOK1 cells by IP-1 assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 396.92, ALogP 4.05, HBA 4, HBD 0, PSA 41.37, QED 0.63
Compound (SMILES): Cc1cc2c(cc1CN(C)C)CCN(C(=O)c1cc3cc(Cl)ccc3n1C)C2
InChIKey: CKRWGBKIBACFNV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15382
Assay: Inhibition of human cardiac slowly activating delayed rectifier K+ channel expressed in CHO cells by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 395.93, ALogP 4.4, HBA 3, HBD 0, PSA 28.48, QED 0.66
Compound (SMILES): COCc1c(COC)c(-c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c(COC)c(COC)c1-c1ccc(O[Si](C)(C)C(C)(C)C)cc1
InChIKey: CULAUKJGLSTQGZ-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 667.05
Compound (SMILES): c1ccc(COCc2c(COCc3ccccc3)c(-c3ccc(OCc4ccccc4)cc3)c(COCc3ccccc3)c(COCc3ccccc3)c2-c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: IOTMBZYHESAHEG-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 923.16, ALogP 15.05, HBA 6, HBD 0, PSA 55.38, QED 0.06
Compound (SMILES): COCC1=C(c2ccc(O[Si](C)(C)C(C)(C)C)cc2)C(=O)C(COC)=C(c2ccc(O[Si](C)(C)C(C)(C)C)cc2)C1=O
InChIKey: JEGCYWXVSSZBLB-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase (unknown origin)
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 608.92
Compound (SMILES): COCc1c(OC(C)=O)c(-c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c(COC)c(OC(C)=O)c1-c1ccc(O[Si](C)(C)C(C)(C)C)cc1
InChIKey: DYIXJVRWJITQPD-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 695.01
Compound (SMILES): CC(=O)OC1=C(c2ccc(O)cc2)C(=O)C(OC(C)=O)=C(c2ccc(O)cc2)C1=O
InChIKey: UQVWKSDHEZGXIX-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase (unknown origin)
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 408.36, ALogP 2.5, HBA 8, HBD 2, PSA 127.2, QED 0.58
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc(C2=C3OCOC3=C(c3ccc(O[Si](C)(C)C(C)(C)C)cc3)C(=O)C2=O)cc1
InChIKey: UTRGLMUGDWSTTH-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase (unknown origin)
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 564.83
Compound (SMILES): CC(=O)Oc1c(OC(C)=O)c(-c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c2c(c1-c1ccc(O[Si](C)(C)C(C)(C)C)cc1)OCO2
InChIKey: KFDXTOKHJJMHGM-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase (unknown origin)
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 650.92
Compound (SMILES): CC(=O)Oc1c(OC(C)=O)c(-c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c2c(c1-c1ccc(O[Si](C)(C)C(C)(C)C)cc1)OC(OC(C)=O)O2
InChIKey: VUSUWMQIHXYSSU-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase (unknown origin)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 708.95
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1Cl)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ZXGJHWCNCLPEEQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 453.85, ALogP 3.68, HBA 4, HBD 2, PSA 88.16, QED 0.52
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1Br)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: MPLLDWFNRBLZIB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 498.3, ALogP 3.79, HBA 4, HBD 2, PSA 88.16, QED 0.47
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XHPDYNCFOGPIPZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 433.43, ALogP 3.34, HBA 4, HBD 2, PSA 88.16, QED 0.68
Compound (SMILES): CCCc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HILLLSXYGPWJHL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 461.48, ALogP 3.98, HBA 4, HBD 2, PSA 88.16, QED 0.58
Compound (SMILES): CCCCCc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: KNCURUJQFPEJMH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 489.54, ALogP 4.76, HBA 4, HBD 2, PSA 88.16, QED 0.37
Compound (SMILES): CCCCCCc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: QPTPIQFMSSSTLB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 503.56, ALogP 5.15, HBA 4, HBD 2, PSA 88.16, QED 0.33
Compound (SMILES): CC(C)CCCc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AFGJCCAIMBPTLP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 503.56, ALogP 5.01, HBA 4, HBD 2, PSA 88.16, QED 0.45
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1CCC(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XYURIWHHSMXYGJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 503.56, ALogP 5.01, HBA 4, HBD 2, PSA 88.16, QED 0.5
Compound (SMILES): CC(C)=Cc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BNMYQTDYWXTYKD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 473.49, ALogP 4.45, HBA 4, HBD 2, PSA 88.16, QED 0.58
Compound (SMILES): CCC/C=C/c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HKMRGOQXTJLSIF-VOTSOKGWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 487.52, ALogP 4.84, HBA 4, HBD 2, PSA 88.16, QED 0.5
Compound (SMILES): CCC/C=C\c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HKMRGOQXTJLSIF-SREVYHEPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 487.52, ALogP 4.84, HBA 4, HBD 2, PSA 88.16, QED 0.5
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1/C=C/C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PGTODQABOSQSPZ-ZHACJKMWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 501.55, ALogP 5.09, HBA 4, HBD 2, PSA 88.16, QED 0.52
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1/C=C/C1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DCJSHGMLIUPDKF-DHZHZOJOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 527.58, ALogP 5.62, HBA 4, HBD 2, PSA 88.16, QED 0.44
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1C1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WVMIAHSJCZIZEJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 501.55, ALogP 5.08, HBA 4, HBD 2, PSA 88.16, QED 0.52
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1C1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WVMIAHSJCZIZEJ-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 501.55, ALogP 5.08, HBA 4, HBD 2, PSA 88.16, QED 0.52
Compound (SMILES): CC1CCC(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: IDNAUFUZOZXDGX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 515.57, ALogP 5.32, HBA 4, HBD 2, PSA 88.16, QED 0.49
Compound (SMILES): CCC1CCC(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: RCMWQGKXOQCPHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 529.6, ALogP 5.71, HBA 4, HBD 2, PSA 88.16, QED 0.43
Compound (SMILES): CCC1CCC(c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: RCMWQGKXOQCPHM-GTPINHCMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 529.6, ALogP 5.71, HBA 4, HBD 2, PSA 88.16, QED 0.43
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1C1CCC(C(C)(C)C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WACMEXRQSXAUTA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 557.65, ALogP 6.35, HBA 4, HBD 2, PSA 88.16, QED 0.39
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1[C@H]1CC[C@@H](C(C)(C)C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WACMEXRQSXAUTA-SNKASBEKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 557.65, ALogP 6.35, HBA 4, HBD 2, PSA 88.16, QED 0.39
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1[C@H]1CC[C@H](C(C)(C)C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WACMEXRQSXAUTA-VXMCLGGDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 557.65, ALogP 6.35, HBA 4, HBD 2, PSA 88.16, QED 0.39
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1C1CCC(C)(C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: UZBSYJQUNMXCCN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 529.6, ALogP 5.71, HBA 4, HBD 2, PSA 88.16, QED 0.45
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1C1CCC(C)(C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: UZBSYJQUNMXCCN-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 529.6, ALogP 5.71, HBA 4, HBD 2, PSA 88.16, QED 0.45
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1C1CCC(F)(F)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: QQZRELFGIGFPBH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 537.53, ALogP 5.32, HBA 4, HBD 2, PSA 88.16, QED 0.47
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1C1CC2CCC1C2)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ZKDRRCLXLVLMML-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 513.56, ALogP 4.93, HBA 4, HBD 2, PSA 88.16, QED 0.51
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1C1CC2CCC1C2)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ZKDRRCLXLVLMML-NTMXOVRWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 513.56, ALogP 4.93, HBA 4, HBD 2, PSA 88.16, QED 0.51
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1C1=CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: UDDSASVZPKYGBF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 499.53, ALogP 4.99, HBA 4, HBD 2, PSA 88.16, QED 0.53
Compound (SMILES): CC1CC=C(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: QSGHXDMUWYXAEN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 513.56, ALogP 5.23, HBA 4, HBD 2, PSA 88.16, QED 0.5
Compound (SMILES): CC1CC=C(c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: QSGHXDMUWYXAEN-LOACHALJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 513.56, ALogP 5.23, HBA 4, HBD 2, PSA 88.16, QED 0.5
Compound (SMILES): CC1C=C(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CCC1
InChIKey: PGGPQRJFNUXTSW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 513.56, ALogP 5.23, HBA 4, HBD 2, PSA 88.16, QED 0.5