lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1nc2ccc(Br)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: FIKLOQNDPSVUGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of Gal4-tagged human PPARgamma expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 449.35, ALogP 6.16, HBA 3, HBD 1, PSA 55.12, QED 0.38
Compound (SMILES): CCCc1nc2cc(Br)c(Br)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: SKIFXVZAZPTMPN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of Gal4-tagged human PPARgamma expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 528.24, ALogP 6.93, HBA 3, HBD 1, PSA 55.12, QED 0.3
Compound (SMILES): CCCc1nc2cc(C(=O)c3ccccc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: DEFGFQYESAFJPD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of Gal4-tagged human PPARgamma expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 474.56, ALogP 6.63, HBA 4, HBD 1, PSA 72.19, QED 0.26
Compound (SMILES): CCCc1nc2ccc(C(=O)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: FUJPZIGVXDTRPM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of Gal4-tagged human PPARgamma expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 474.56, ALogP 6.63, HBA 4, HBD 1, PSA 72.19, QED 0.26
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
InChIKey: IFRGXKKQHBVPCQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 409.53, ALogP 3.12, HBA 5, HBD 2, PSA 67.25, QED 0.81
Compound (SMILES): c1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: PBMOMMUCOYVEFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 306.41, ALogP 3.75, HBA 3, HBD 0, PSA 19.62, QED 0.73
Compound (SMILES): COc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: YCWVGXHIBUBRER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 2192 nM (pChEMBL 5.659999847412109)
Descriptors: MW 336.44, ALogP 3.76, HBA 4, HBD 0, PSA 28.85, QED 0.71
Compound (SMILES): CCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: SARQYPUTTRFHLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 3339 nM (pChEMBL 5.480000019073486)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 28.85, QED 0.67
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1Cl
InChIKey: BAUZWUSZPXPFMT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 419.84, ALogP 5.4, HBA 4, HBD 1, PSA 76.69, QED 0.61
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2c2ccc(F)cc2)cc1Cl
InChIKey: BAUZWUSZPXPFMT-JOCHJYFZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 419.84, ALogP 5.4, HBA 4, HBD 1, PSA 76.69, QED 0.61
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)c(Cl)c1
InChIKey: KZGRCCJZQIWWRO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 419.84, ALogP 5.4, HBA 4, HBD 1, PSA 76.69, QED 0.61
Compound (SMILES): Cc1cc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)ccc1C#N
InChIKey: YQJHZNMWSIDPHD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 399.43, ALogP 5.06, HBA 4, HBD 1, PSA 76.69, QED 0.67
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2c(/C=C/c3ccccc3)cccc21
InChIKey: FRYNIFVMXQRIQJ-OUKQBFOZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 401.53, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2c(-c3cccc(F)c3)cccc21
InChIKey: FOJCDLICPXTWMB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 8.22 nM (pChEMBL 8.09000015258789)
Descriptors: MW 393.48, ALogP 5.75, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(I)ccc21
InChIKey: HSDFFHIZEGNLSD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 425.29, ALogP 4.55, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(/C=C/c3ccc(C#N)cc3)ccc21
InChIKey: NDBCFJNXVCOSEG-BBELGVGPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 426.54, ALogP 5.98, HBA 3, HBD 0, PSA 36.26, QED 0.44
Compound (SMILES): CC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1CCC(=O)O
InChIKey: DPEBDBCXOSMPLP-ZSOIEALJSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 356.35, ALogP 3.17, HBA 3, HBD 3, PSA 99.26, QED 0.57
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]c2c1C(=O)CCC2
InChIKey: OJQKWSXMDZDKJR-LCYFTJDESA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 429.27, ALogP 3.81, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)[nH]c2c1C(=O)CCC2
InChIKey: MDSCADZDKKHEHY-LCYFTJDESA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 395.37, ALogP 2.95, HBA 5, HBD 3, PSA 142.4, QED 0.4
Compound (SMILES): COc1cc(-c2ccc3c(c2)/C(=C/c2[nH]c4c(c2CCC(=O)O)C(=O)CCC4)C(=O)N3)ccc1O
InChIKey: QOONWIGZQPQCBL-AQTBWJFISA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 472.5, ALogP 4.42, HBA 5, HBD 4, PSA 128.72, QED 0.39
Compound (SMILES): CC(C)NC(=O)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIKey: ZACCEWDQLIBKAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 ( assessed as residual activity at 1 uM ) by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 474.61, ALogP 4.02, HBA 7, HBD 2, PSA 92.27, QED 0.56
Compound (SMILES): CC(C)CNC(=O)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIKey: XJHFJRVRIHZMMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.64, ALogP 4.27, HBA 7, HBD 2, PSA 92.27, QED 0.51
Compound (SMILES): O=C(NCCO)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIKey: FALCGXVDMFJLNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.58, ALogP 2.61, HBA 8, HBD 3, PSA 112.5, QED 0.48
Compound (SMILES): O=C(NCCN1CCCC1)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIKey: UAMLGEIEHRHDDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 529.69, ALogP 3.71, HBA 8, HBD 2, PSA 95.51, QED 0.46
Compound (SMILES): COc1ccccc1-n1c(/C=C/c2cccnc2)nc2ccc(I)cc2c1=O
InChIKey: CDEPFBOADPQNNG-DHZHZOJOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 481.29, ALogP 4.56, HBA 5, HBD 0, PSA 57.01, QED 0.4
Compound (SMILES): Cc1ccccc1-n1c(/C=C/c2cccnc2)nc2ccc(I)cc2c1=O
InChIKey: PDYXYPKVUYSKGI-DHZHZOJOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 465.29, ALogP 4.86, HBA 4, HBD 0, PSA 47.78, QED 0.41
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](COCCOCCOCCOCc4ccc5ccccc5c4)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: DLIIRGQJAJBNLE-NEFXHCJRSA-N
Target: Beta-1,4-galactosyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15291
Assay: Inhibition of human Beta-1,4-galactosyltransferase 1
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 838.65, ALogP -1.37, HBA 19, HBD 8, PSA 313.68, QED 0.05
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CC(=O)N[C@H]2[C@H]([C@H](O)[C@H](O)CO)O[C@](OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O)(C(=O)[O-])C[C@@H]2O)nn1.[Na+].[Na+]
InChIKey: BZGJOPIGYGFDSV-IBUAGRFKSA-L
Target: CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02734
Assay: Inhibition of rat recombinant alpha 2,3-(N)-sialyltransferase 3
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 951.88, ALogP -2.55, HBA 22, HBD 12, PSA 394.08, QED 0.07
Compound (SMILES): CCOC(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: IXOXZCSVVMIYCV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 379.25, ALogP 3.65, HBA 6, HBD 1, PSA 82.51, QED 0.7
Compound (SMILES): CCN(CC)C(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: SFJZQFDOUQNSBE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 406.32, ALogP 3.95, HBA 5, HBD 1, PSA 76.52, QED 0.7
Compound (SMILES): Cc1c(Br)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)nn1C
InChIKey: LYZJUWAXRYJYPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 423.29, ALogP 2.27, HBA 5, HBD 0, PSA 58.44, QED 0.71
Compound (SMILES): Cc1[nH]nc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)c1Br
InChIKey: YGGFKWOPUZGHPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: [125I]DOI Radioligand Binding Assay.: Radioligand binding assays for human 5-HT2A serotonin receptor was conducted using the 5-HT2 agonist [125I]DOI as radioligand. To define nonspecific binding, 10 μM DOI was used for all assays. For competitive binding studies, 0.5 nM [125I]DOI was used and compounds were assayed over a range of 0.01 nM to 10 μM. Assays were conducted in a total volume of 200 μl in 96-well Perkin Elmer GF/C filter plates in assay buffer (50 mM Tris-HCl, pH 7.4, 0.5 mM EDTA, 5 mM MgCl2, and 10 μM pargyline). Assay incubations were performed for 60 min at room temperature and were terminated by rapid filtration under vacuum pressure of the reaction mixture over Whatman GF/C glass fiber filters presoaked in 0.5% PEI using a Brandell cell harvester. Filters were then washed several times with ice-cold wash buffer (50 mM Tris-HCl, pH 7.4). Plates were then dried at room temperature and counted in a Wallac MicroBeta scintillation counter.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 409.26, ALogP 2.26, HBA 4, HBD 1, PSA 69.3, QED 0.79
Compound (SMILES): Cc1cc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n[nH]1
InChIKey: KSDRDHTWNXOAEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 330.36, ALogP 1.5, HBA 4, HBD 1, PSA 69.3, QED 0.86
Compound (SMILES): Cc1cc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)nn1C
InChIKey: VYLNMUMHHZDSFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 344.39, ALogP 1.51, HBA 5, HBD 0, PSA 58.44, QED 0.79
Compound (SMILES): Cc1cc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)nn1C(C)(C)C
InChIKey: JYUUSZZMODAODC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 386.47, ALogP 2.73, HBA 5, HBD 0, PSA 58.44, QED 0.76
Compound (SMILES): CCCc1nc2cc(C(O)c3ccccc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: HVWYKEFPHHQLMD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of Gal4-tagged human PPARgamma expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 476.58, ALogP 6.48, HBA 4, HBD 2, PSA 75.35, QED 0.27
Compound (SMILES): CCCc1nc2ccc(C(O)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ANDAFOUUTSEKKD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of Gal4-tagged human PPARgamma expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 476.58, ALogP 6.48, HBA 4, HBD 2, PSA 75.35, QED 0.27
Compound (SMILES): CCCc1nc2cc3ccccc3cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: FBEQJIXUAGEQMA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of Gal4-tagged human PPARgamma expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 420.51, ALogP 6.56, HBA 3, HBD 1, PSA 55.12, QED 0.34
Compound (SMILES): CN(C)c1nc(N)c(C#N)cc1C#N
InChIKey: NSLIVVHNPDGPLG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 187.21, ALogP 0.47, HBA 5, HBD 1, PSA 89.73, QED 0.69
Compound (SMILES): N#Cc1cc(C#N)c(N2CCCC2)nc1N
InChIKey: SDLSAJBSFZJZJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 213.24, ALogP 1.01, HBA 5, HBD 1, PSA 89.73, QED 0.75
Compound (SMILES): FC(F)CCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: WDONHKNAYNXFMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 2439 nM (pChEMBL 5.610000133514404)
Descriptors: MW 400.47, ALogP 4.78, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): CCCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: XPJMTJRBFHPHRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 4722 nM (pChEMBL 5.329999923706055)
Descriptors: MW 364.49, ALogP 4.54, HBA 4, HBD 0, PSA 28.85, QED 0.62
Compound (SMILES): FCCCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: SPOINIWQULRMHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 382.48, ALogP 4.49, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): COc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: SABMFDYGMZQFQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 336.44, ALogP 3.76, HBA 4, HBD 0, PSA 28.85, QED 0.71
Compound (SMILES): CCOc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: PFNUVBPVMKJIAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 28.85, QED 0.67
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1C(F)(F)F
InChIKey: BMBFPKVAYHPCPO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 > 127 nM (pChEMBL 6.895999908447266)
Descriptors: MW 453.39, ALogP 5.77, HBA 4, HBD 1, PSA 76.69, QED 0.51
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1C#N
InChIKey: HOWVNBOFACPZKC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.41, ALogP 4.62, HBA 5, HBD 1, PSA 100.48, QED 0.68
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccncc2)cc1
InChIKey: CLVBEINCUSTXCL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.4, ALogP 4.01, HBA 5, HBD 1, PSA 89.58, QED 0.75
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2cccnc2)cc1
InChIKey: HOVPLVSSKTXBLD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.4, ALogP 4.01, HBA 5, HBD 1, PSA 89.58, QED 0.75
Compound (SMILES): CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(Br)ccc21
InChIKey: WOLPGGGWZDXCNM-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 378.29, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(Br)ccc21
InChIKey: WOLPGGGWZDXCNM-LJQANCHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 378.29, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(/C=C/c3ccccc3)ccc21
InChIKey: MLWGDFBBAVXEAS-NRXURXQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 401.53, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(/C=C/c3ccccc3)ccc21
InChIKey: MLWGDFBBAVXEAS-PCUWGRHASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 401.53, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc3c(c2)/C(=C/c2[nH]c4c(c2CCC(=O)O)C(=O)CCC4)C(=O)N3)cc1OC
InChIKey: VNTHEFOEKZRFJX-RGEXLXHISA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 486.52, ALogP 4.73, HBA 5, HBD 3, PSA 117.72, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(=O)O)C(=O)CCC3)C(=O)N2
InChIKey: KKZPMAGWUAPJHO-GDNBJRDFSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 407.43, ALogP 3, HBA 4, HBD 4, PSA 128.36, QED 0.57
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(NC(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2
InChIKey: IXFFKZZYPDDTIP-RGEXLXHISA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 469.5, ALogP 4.3, HBA 4, HBD 4, PSA 128.36, QED 0.4
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(=O)O)C(=O)CCC3)C(=O)N2
InChIKey: FVSPJSBCNGWVQQ-PTNGSMBKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 442.49, ALogP 2.84, HBA 5, HBD 3, PSA 133.4, QED 0.59
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: OBRQLJITIRIMLQ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 265.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): OCCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: GZHZMFFLSDMMTQ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 280.33, ALogP 2.49, HBA 5, HBD 2, PSA 70.93, QED 0.7
Compound (SMILES): CNc1cc(-c2cc3cnccc3c(NCCCO)n2)ccn1
InChIKey: WZOQKGRFRIFIEB-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.37, ALogP 2.53, HBA 6, HBD 3, PSA 82.96, QED 0.61
Compound (SMILES): c1cc(-c2cc3cnccc3c(N3CCNCC3)n2)ccn1
InChIKey: GVSRILDMSGVJTR-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 291.36, ALogP 2.1, HBA 5, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): Clc1cc(-c2cc3cnccc3c(N3CCNCC3)n2)ccn1
InChIKey: GAEKZIARZJRZTM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.8, ALogP 2.75, HBA 5, HBD 1, PSA 53.94, QED 0.73
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: CLMUJDJFMCAVDV-XNTDXEJSSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 368.39, ALogP 4.25, HBA 4, HBD 1, PSA 72.19, QED 0.58
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1
InChIKey: FJNDONBFGMVFMC-OVCLIPMQSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 398.42, ALogP 4.26, HBA 5, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): COc1cccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)c1
InChIKey: ZZOJKBVNKSLMJV-NTEUORMPSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 398.42, ALogP 4.26, HBA 5, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): COc1ccccc1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1
InChIKey: YAGOGGKRKVPLQS-NTCAYCPXSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 398.42, ALogP 4.26, HBA 5, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): O=c1c2cc(I)ccc2nc(/C=C/c2cccnc2)n1-c1ccccc1[N+](=O)[O-]
InChIKey: JMYLFVSPTDNRNL-JXMROGBWSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 496.26, ALogP 4.46, HBA 6, HBD 0, PSA 90.92, QED 0.24
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccnc3)nc3ccc(I)cc3c2=O)cc1
InChIKey: KFRHIFMJBBRWCK-XCVCLJGOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 495.28, ALogP 4.25, HBA 5, HBD 1, PSA 85.08, QED 0.43
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3cccnc3)nc3ccc(I)cc3c2=O)c1
InChIKey: YORHQLZAHABKTK-RMKNXTFCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 495.28, ALogP 4.25, HBA 5, HBD 1, PSA 85.08, QED 0.43
Compound (SMILES): Cc1nc2nc(C(=O)N3CCCC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: BULFOJDUFCMBCV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 404.3, ALogP 3.71, HBA 5, HBD 1, PSA 76.52, QED 0.72
Compound (SMILES): Cc1nc2nc(C(=O)N3CCOCC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: MNRQGIJBOGTUFQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 420.3, ALogP 2.94, HBA 6, HBD 1, PSA 85.75, QED 0.7
Compound (SMILES): Cc1nc2nc(C(=O)NC3CCOCC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: MKQAIAUZISXSET-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 434.33, ALogP 3.38, HBA 6, HBD 2, PSA 94.54, QED 0.66
Compound (SMILES): Cc1nc2nc(C(=O)NC3CCN(C(C)C)CC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: ORIQRARKZNLBOY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.42, ALogP 4.07, HBA 6, HBD 2, PSA 88.55, QED 0.58
Compound (SMILES): Cn1cc(Cl)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1
InChIKey: QUDDUNFBOHGRTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 364.81, ALogP 1.85, HBA 5, HBD 0, PSA 58.44, QED 0.78
Compound (SMILES): CCn1cc(Cl)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1
InChIKey: BGSXCNQHFNNWSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 378.84, ALogP 2.34, HBA 5, HBD 0, PSA 58.44, QED 0.75
Compound (SMILES): O=C(CN1CCN(C(=O)c2n[nH]cc2Cl)CC1)c1ccc(F)cc1
InChIKey: FCJTZKPTETVWTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 350.78, ALogP 1.84, HBA 4, HBD 1, PSA 69.3, QED 0.85
Compound (SMILES): Cn1cc(C(F)(F)F)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1
InChIKey: MEFMKXUHBCMRKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 398.36, ALogP 2.22, HBA 5, HBD 0, PSA 58.44, QED 0.59
Compound (SMILES): Cn1cc(I)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1
InChIKey: AWERQXNYLVECDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 456.26, ALogP 1.8, HBA 5, HBD 0, PSA 58.44, QED 0.52
Compound (SMILES): N#Cc1cc(C#N)c(N2CCCCC2)nc1N
InChIKey: GEOCCMFIEDKQAI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.27, ALogP 1.4, HBA 5, HBD 1, PSA 89.73, QED 0.78
Compound (SMILES): N#Cc1cc(C#N)c(N2C3CCC2CC3)nc1N
InChIKey: UNGNQNNRZDERAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.28, ALogP 1.54, HBA 5, HBD 1, PSA 89.73, QED 0.8
Compound (SMILES): N#Cc1cc(C#N)c(N2CCC(O)CC2)nc1N
InChIKey: KWFRXMIINOGFJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.27, ALogP 0.37, HBA 6, HBD 2, PSA 109.96, QED 0.74
Compound (SMILES): N#Cc1cc(C#N)c(NCCO)nc1N
InChIKey: HLPDOEMXQFBTQK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.21, ALogP -0.19, HBA 6, HBD 3, PSA 118.75, QED 0.63
Compound (SMILES): C#CCNc1nc(N)c(C#N)cc1C#N
InChIKey: XXBKLGUVQBNQSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 197.2, ALogP 0.45, HBA 5, HBD 2, PSA 98.52, QED 0.67
Compound (SMILES): N#Cc1cc(C#N)c(N2CCC(Cc3ccccc3)CC2)nc1N
InChIKey: JBPGOHXUAGSICA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.4, ALogP 2.87, HBA 5, HBD 1, PSA 89.73, QED 0.94
Compound (SMILES): CN(C)c1nc(N)c(C#N)c(-c2ccccc2)c1C#N
InChIKey: VRSXWMVVYDRJLI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 2.14, HBA 5, HBD 1, PSA 89.73, QED 0.9
Compound (SMILES): FCCOc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: YCXKREHMDGDOCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 368.45, ALogP 4.1, HBA 4, HBD 0, PSA 28.85, QED 0.63
Compound (SMILES): CCCOc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: CZPHWPDUDLEVFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 364.49, ALogP 4.54, HBA 4, HBD 0, PSA 28.85, QED 0.62
Compound (SMILES): FCCCOc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: YVFOUXAUJUJYKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 382.48, ALogP 4.49, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): COc1ccccc1CN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: GWBXCMYQCTUKHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 336.44, ALogP 3.76, HBA 4, HBD 0, PSA 28.85, QED 0.71
Compound (SMILES): CCOc1ccccc1CN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: PHIMDBFVULXZSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 28.85, QED 0.67
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccccn2)cc1
InChIKey: HEWQWUUXRBLYKO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.4, ALogP 4.01, HBA 5, HBD 1, PSA 89.58, QED 0.75
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccco2)cc1
InChIKey: LWBVSMGMZQVVHY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 357.37, ALogP 4.21, HBA 5, HBD 1, PSA 89.83, QED 0.76
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2cccs2)cc1
InChIKey: PUQNFNGIJBWLQW-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 373.44, ALogP 4.67, HBA 5, HBD 1, PSA 76.69, QED 0.72
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2Cc2ccccc2)cc1
InChIKey: UCVPVVQHKKBCJU-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 381.44, ALogP 4.48, HBA 4, HBD 1, PSA 76.69, QED 0.71
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2cccc(F)c2)cc1
InChIKey: RGSUJLRFOMVUAU-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 385.4, ALogP 4.75, HBA 4, HBD 1, PSA 76.69, QED 0.7
Compound (SMILES): C=CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(=O)O)C(=O)CCC3)C(=O)N2
InChIKey: HBFKOLIOMUUFGA-VBKFSLOCSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 454.5, ALogP 3, HBA 5, HBD 3, PSA 133.4, QED 0.44
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4)cc32)[nH]c2c1C(=O)CCC2
InChIKey: XCPBBUIVQPJLRR-ZHZULCJRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 504.56, ALogP 4.02, HBA 5, HBD 3, PSA 133.4, QED 0.42
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccc(F)cc4)cc32)[nH]c2c1C(=O)CCC2
InChIKey: FXODUVDBZVMYDK-MOSHPQCFSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 522.55, ALogP 4.16, HBA 5, HBD 3, PSA 133.4, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(=O)O)C(=O)CCC3)C(=O)N2
InChIKey: DNVVPLUBJALZTC-LCYFTJDESA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 429.45, ALogP 1.69, HBA 5, HBD 4, PSA 159.42, QED 0.53
Compound (SMILES): c1cc2c(N3CCNCC3)nc(-c3ccnc(NC4CCCCC4)c3)cc2cn1
InChIKey: DIZACSOTRSXCHC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.52, ALogP 3.85, HBA 6, HBD 2, PSA 65.97, QED 0.71
Compound (SMILES): NC(=O)c1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCNCC2)c1
InChIKey: XNWDRALEEPGBHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 380.5, ALogP 2.4, HBA 6, HBD 3, PSA 96.17, QED 0.74
Compound (SMILES): NC(=O)c1cc(-c2ccnc(Nc3ccccc3)c2)nc(N2CCNCC2)c1
InChIKey: MTXHXAFTVABHOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 374.45, ALogP 2.4, HBA 6, HBD 3, PSA 96.17, QED 0.63
Compound (SMILES): NC(=O)c1cc(-c2ccnc(NC3CCOCC3)c2)nc(N2CCNCC2)c1
InChIKey: YKWMQNUCOUUHQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 382.47, ALogP 1.24, HBA 7, HBD 3, PSA 105.4, QED 0.71
Compound (SMILES): CC(C)Nc1cc(-c2cc(C(N)=O)cc(N3CCNCC3)n2)ccn1
InChIKey: KKMZQQWZVBKDFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 340.43, ALogP 1.47, HBA 6, HBD 3, PSA 96.17, QED 0.76
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIKey: MSHQFDKNDZQDDH-VGOFMYFVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 436.39, ALogP 5.27, HBA 4, HBD 1, PSA 72.19, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIKey: JEMKIWNHLLSANA-MDWZMJQESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 436.39, ALogP 5.27, HBA 4, HBD 1, PSA 72.19, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3C(F)(F)F)nc3ccccc3c2=O)cc1
InChIKey: PQWJPEYTAXZWTL-SDNWHVSQSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.39, ALogP 5.27, HBA 4, HBD 1, PSA 72.19, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc(O)cc3)nc3ccccc3c2=O)cc1
InChIKey: MDOFFYPSLKIDGH-VGOFMYFVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 384.39, ALogP 3.96, HBA 5, HBD 2, PSA 92.42, QED 0.56
Compound (SMILES): COc1ccccc1-n1c(/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc2c1=O
InChIKey: ZZPBFUMULMNIMG-CCEZHUSRSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.41, ALogP 4.47, HBA 6, HBD 0, PSA 87.26, QED 0.36
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(c(/C=N/[C@@H]4C(=O)N5[C@@H]4SC(C)(C)[C@@H]5C(=O)[O-])c(O)c(O)c3C(C)C)C2=O)C(=O)c2c(/C=N/[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)[O-])c(O)c(O)c(C(C)C)c2C1=O.[Na+].[Na+]
InChIKey: ZDEKCDBGGFULIS-GLJFYBKGSA-L
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of FITC-labeled Bak-BH3 peptide from Bcl-XL after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 943.02, ALogP 4.72, HBA 16, HBD 6, PSA 289.14, QED 0.11
Compound (SMILES): Cc1nc2nc(C(=O)NCCN3CCCCC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: RTQKTWYQOVSVLC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 461.4, ALogP 3.69, HBA 6, HBD 2, PSA 88.55, QED 0.58
Compound (SMILES): Cc1nc2nc(C(=O)N3CCNC(=O)C3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: KRTKHGSZOGTURQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 433.3, ALogP 2.04, HBA 6, HBD 2, PSA 105.62, QED 0.66
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: XVKWLASBXAWEPG-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 448.35, ALogP 3.72, HBA 6, HBD 1, PSA 85.75, QED 0.64
Compound (SMILES): Cc1nc2nc(C(=O)N3CC[C@H](NS(C)(=O)=O)C3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: BYPUTAKAOUIYHF-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 497.41, ALogP 2.23, HBA 7, HBD 2, PSA 122.69, QED 0.56
Compound (SMILES): Cc1cc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)nn1-c1ccccc1
InChIKey: KDGPFASOCRGLCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 406.46, ALogP 2.96, HBA 5, HBD 0, PSA 58.44, QED 0.61
Compound (SMILES): N[C@H](Cc1cccc(F)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1
InChIKey: NDENTRIWSKFVRD-QGZVFWFLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 324.36, ALogP 2.72, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): NC(Cc1ccc(Cl)cc1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1
InChIKey: FGYJTOWYYAFSCE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 340.81, ALogP 3.24, HBA 3, HBD 3, PSA 83.8, QED 0.67