lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)c1
InChIKey: VNGAUNCZCLFPCA-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of P110delta (unknown origin) using PIP2:PS as substrate by TR-FRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 387.51, ALogP 3.29, HBA 5, HBD 2, PSA 101.21, QED 0.84
Compound (SMILES): Cc1nc(NC(=O)N2CC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)n1
InChIKey: YTZJKHFYHKBULK-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal myristoylated P110beta (unknown origin)-mediated AKT phosphorylation at Ser473 expressed in rat Rat1 cells by ELISA
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 374.47, ALogP 2.3, HBA 6, HBD 2, PSA 114.1, QED 0.86
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C2(C#N)CC2)c1
InChIKey: NGSUGGPEIWGUBD-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal myristoylated P110beta (unknown origin)-mediated AKT phosphorylation at Ser473 expressed in rat Rat1 cells by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.48, ALogP 2.55, HBA 6, HBD 2, PSA 125, QED 0.82
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)C)n1
InChIKey: YYBIDABQEDHOBB-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal myristoylated P110beta (unknown origin)-mediated AKT phosphorylation at Ser473 expressed in rat Rat1 cells by ELISA
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 374.47, ALogP 2.51, HBA 6, HBD 2, PSA 114.1, QED 0.85
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C2CCC2)n1
InChIKey: LZHWZDRNJFDAFI-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal myristoylated P110beta (unknown origin)-mediated AKT phosphorylation at Ser473 expressed in rat Rat1 cells by ELISA
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 386.48, ALogP 2.66, HBA 6, HBD 2, PSA 114.1, QED 0.84
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1cc(C(C)C)ncn1
InChIKey: LPGCHHIWVTYXEA-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal myristoylated P110beta (unknown origin)-mediated AKT phosphorylation at Ser473 expressed in rat Rat1 cells by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.47, ALogP 2.51, HBA 6, HBD 2, PSA 114.1, QED 0.85
Compound (SMILES): CC(C)(c1cc(-c2cnc(NC(=O)N3CCC[C@H]3C(N)=O)s2)ccn1)C(F)(F)F
InChIKey: XQOYOWADRSYAQH-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal myristoylated P110beta (unknown origin)-mediated AKT phosphorylation at Ser473 expressed in rat Rat1 cells by ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 427.45, ALogP 3.53, HBA 5, HBD 2, PSA 101.21, QED 0.78
Compound (SMILES): CC(C)(c1cc(-c2sc(NC(=O)N3CCC[C@H]3C(N)=O)nc2Cl)ccn1)C(F)(F)F
InChIKey: ZVNMRMIIUKAYGM-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal myristoylated P110beta (unknown origin)-mediated AKT phosphorylation at Ser473 expressed in rat Rat1 cells by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.9, ALogP 4.18, HBA 5, HBD 2, PSA 101.21, QED 0.71
Compound (SMILES): CCN(CC)c1nccc(-c2sc(NC(=O)N3CCC[C@H]3C(N)=O)nc2C)n1
InChIKey: ILYIIUXVBQOOOQ-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal myristoylated P110beta (unknown origin)-mediated AKT phosphorylation at Ser473 expressed in rat Rat1 cells by ELISA
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 403.51, ALogP 2.24, HBA 7, HBD 2, PSA 117.34, QED 0.76
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C2(C)CC2)n1
InChIKey: URGNTPNJBQTGQN-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal myristoylated P110beta (unknown origin)-mediated AKT phosphorylation at Ser473 expressed in rat Rat1 cells by ELISA
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 386.48, ALogP 2.44, HBA 6, HBD 2, PSA 114.1, QED 0.84
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(F)c2)cc1
InChIKey: UKDMDPOMSFTNPJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 451.49, ALogP 4.67, HBA 5, HBD 0, PSA 57.23, QED 0.52
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(I)c2)cc1
InChIKey: ZESJCUWDBRLAQK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 559.4, ALogP 5.14, HBA 5, HBD 0, PSA 57.23, QED 0.38
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(-c3ccccc3)c2)cc1
InChIKey: MOZZGSZELBDMSH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 509.6, ALogP 6.2, HBA 5, HBD 0, PSA 57.23, QED 0.28
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: KWLDLGIOWAILFT-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 501.5, ALogP 5.55, HBA 5, HBD 0, PSA 57.23, QED 0.43
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(C(Cl)Cl)c2)cc1
InChIKey: ZGCCZHRBZWGSJI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 516.42, ALogP 6.01, HBA 5, HBD 0, PSA 57.23, QED 0.34
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(C#N)c2)cc1
InChIKey: JHBZLPGNJIGLRO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 458.51, ALogP 4.4, HBA 6, HBD 0, PSA 81.02, QED 0.52
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccs2)cc1
InChIKey: RJRDIIPBROHYFD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Cell-Based Assay: The assay involves using a cell line that expresses the NR1 subunit together with either NR2C or NR2D. These cell lines can be prepared by transfecting a cell line with an appropriate vector that includes the DNA encoding the NR2C or NR2D receptors. One suitable cell line is BHK-1 (Syrian hamster kidney BHK-21 is a subclone (clone 13) of the parental line established from the kidneys of five unsexed, one-day-old hamsters in 1961).The NR2D receptor cDNA has also been cloned, for example, in 293T cells (Glover et al., Interaction of the N-Methyl-D-Aspartic Acid Receptor NR2D Subunit with the c-Abl Tyrosine Kinase*, J. Biol. Chem., Vol. 275, Issue 17, 12725-12729, Apr. 28, 2000). The cDNA for NR2D is also described in this reference.An NR2D cDNA (clone designation pNR2D422) is also disclosed in Arvanian, et al., Viral Delivery of NR2D Subunits Reduces Mg2+ Block of NMDA Receptor and Restores NT-3-Induced Potentiation of AMPA-Kainate Responses in Maturing Rat Motoneurons, J Neurophysiol 92: 2394-2404, 2004.The cDNA for the NR2C is described, for example, in Lin, Y. J., Bovetto, S, Carver, J. M., and Giordano, T., Cloning of the cDNA for the human NMDA receptor NR2C subunit and its expression in the central nervous system and periphery, Molecular Brain Research, 1996, vol. 43, no 1-2, pp. 57-64 (41 ref.). Lin et al. describe several overlapping cDNA clones containing 3995 nucleotides of the human 2C NMDA receptor subunit (NR2C) that were isolated from human hippocampal and cerebellar cDNA libraries. The predicted protein sequence is 1233 amino acids long. Lin et al. noted that readily detectable levels of NR2C are present in the hippocampus, amygdala, caudate nucleus, corpus callosum, subthalamic nuclei and thalamus, as well as the heart, skeletal muscle and pancreas, demonstrating a widespread expression pattern of the NR2C gene, both in the CNS and in the periphery.In one embodiment, the high throughput bioassay uses commercially-available BHK-21 cell lines expressing NR1 under control of the Tet-On system (Clontech) (Hansen et al (2008), and which constitutively express either NR2C or NR2D. FIG. 4A illustrates vector design for the NR2D cell line. A similar strategy can be used for the NR2C cell line, except that the NR2C cDNA is used in place of NR2D cDNA.Stable expression of NMDA receptor subunits is cytotoxic. To avoid this toxicity, the culture media can be supplemented with NMDA receptor antagonists, for example, DL-APV and 7Cl-kynurenate. Functional NR1 expression can be induced by doxycyclin before the assay.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 439.53, ALogP 4.59, HBA 6, HBD 0, PSA 57.23, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C(COc1ccc(SC)cc1)N(C(=O)c1cccc(Cl)c1)CC2
InChIKey: UNTWKGOTMWRGFL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 484.02, ALogP 5.9, HBA 5, HBD 0, PSA 48, QED 0.39
Compound (SMILES): CCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)cc1
InChIKey: AEWSVXVEOGUZNJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Cell-Based Assay: The assay involves using a cell line that expresses the NR1 subunit together with either NR2C or NR2D. These cell lines can be prepared by transfecting a cell line with an appropriate vector that includes the DNA encoding the NR2C or NR2D receptors. One suitable cell line is BHK-1 (Syrian hamster kidney BHK-21 is a subclone (clone 13) of the parental line established from the kidneys of five unsexed, one-day-old hamsters in 1961).The NR2D receptor cDNA has also been cloned, for example, in 293T cells (Glover et al., Interaction of the N-Methyl-D-Aspartic Acid Receptor NR2D Subunit with the c-Abl Tyrosine Kinase*, J. Biol. Chem., Vol. 275, Issue 17, 12725-12729, Apr. 28, 2000). The cDNA for NR2D is also described in this reference.An NR2D cDNA (clone designation pNR2D422) is also disclosed in Arvanian, et al., Viral Delivery of NR2D Subunits Reduces Mg2+ Block of NMDA Receptor and Restores NT-3-Induced Potentiation of AMPA-Kainate Responses in Maturing Rat Motoneurons, J Neurophysiol 92: 2394-2404, 2004.The cDNA for the NR2C is described, for example, in Lin, Y. J., Bovetto, S, Carver, J. M., and Giordano, T., Cloning of the cDNA for the human NMDA receptor NR2C subunit and its expression in the central nervous system and periphery, Molecular Brain Research, 1996, vol. 43, no 1-2, pp. 57-64 (41 ref.). Lin et al. describe several overlapping cDNA clones containing 3995 nucleotides of the human 2C NMDA receptor subunit (NR2C) that were isolated from human hippocampal and cerebellar cDNA libraries. The predicted protein sequence is 1233 amino acids long. Lin et al. noted that readily detectable levels of NR2C are present in the hippocampus, amygdala, caudate nucleus, corpus callosum, subthalamic nuclei and thalamus, as well as the heart, skeletal muscle and pancreas, demonstrating a widespread expression pattern of the NR2C gene, both in the CNS and in the periphery.In one embodiment, the high throughput bioassay uses commercially-available BHK-21 cell lines expressing NR1 under control of the Tet-On system (Clontech) (Hansen et al (2008), and which constitutively express either NR2C or NR2D. FIG. 4A illustrates vector design for the NR2D cell line. A similar strategy can be used for the NR2C cell line, except that the NR2C cDNA is used in place of NR2D cDNA.Stable expression of NMDA receptor subunits is cytotoxic. To avoid this toxicity, the culture media can be supplemented with NMDA receptor antagonists, for example, DL-APV and 7Cl-kynurenate. Functional NR1 expression can be induced by doxycyclin before the assay.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 431.53, ALogP 5.08, HBA 4, HBD 0, PSA 48, QED 0.52
Compound (SMILES): COc1ccc(OCC2c3cc4c(cc3CCN2C(=O)c2cccc(Cl)c2)OCO4)cc1
InChIKey: ZOLGNMAXZHXFFC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.91, ALogP 4.9, HBA 5, HBD 0, PSA 57.23, QED 0.55
Compound (SMILES): COc1ccc(OCC2c3cc4c(cc3CCN2C(=O)c2cccc(Br)c2)OCO4)cc1
InChIKey: CYHAPVBKCHPFTG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 496.36, ALogP 5.01, HBA 5, HBD 0, PSA 57.23, QED 0.5
Compound (SMILES): COc1ccc(OCC2c3c(cc(OC)cc3OC)CCN2C(=O)c2ccccc2)cc1
InChIKey: MKXSUKVFCCMSLI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.5, ALogP 4.53, HBA 5, HBD 0, PSA 57.23, QED 0.55
Compound (SMILES): COc1ccc(OCC2c3c(cc(OC)cc3OC)CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: DGEWNXLNJIUWQA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 467.95, ALogP 5.18, HBA 5, HBD 0, PSA 57.23, QED 0.48
Compound (SMILES): COc1ccc(OCC2c3c(cc(OC)cc3OC)CCN2C(=O)c2cccc(Br)c2)cc1
InChIKey: FSEFAWPOWJEGSF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 512.4, ALogP 5.29, HBA 5, HBD 0, PSA 57.23, QED 0.43
Compound (SMILES): COc1ccc(OCC2c3ccc(OC)cc3CCN2C(=O)c2ccccc2)cc1
InChIKey: OMTJSZYECVWDBU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 403.48, ALogP 4.52, HBA 4, HBD 0, PSA 48, QED 0.61
Compound (SMILES): COc1ccc(OCC2c3ccc(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: WXYIEYRLRWZLSM-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Activity at rat recombinant GluN1/GluN2D receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.92, ALogP 5.18, HBA 4, HBD 0, PSA 48, QED 0.53
Compound (SMILES): COc1ccc(OCC2c3ccc(OC)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIKey: GOAPYAIQLPLYJU-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Activity at rat recombinant GluN1/GluN2D receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 482.37, ALogP 5.28, HBA 4, HBD 0, PSA 48, QED 0.48
Compound (SMILES): COc1ccc(OCC2c3ccc(OC)cc3CCN2C(=O)c2cccc(C(C)=O)c2)cc1
InChIKey: YMEVMFJHKCWVAU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 445.52, ALogP 4.73, HBA 5, HBD 0, PSA 65.07, QED 0.49
Compound (SMILES): COc1ccc(OCC2c3cc(C)c(C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: MPNKPLPUTDSSCU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 435.95, ALogP 5.78, HBA 3, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): COc1ccc(OCC2c3cc(C)c(C)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIKey: IGNFDEOIMMUJKV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 480.4, ALogP 5.89, HBA 3, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): COc1ccc(OCC2c3ccc(C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: DKSFNVZJMQROOZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 421.92, ALogP 5.48, HBA 3, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): COc1ccc(OCC2c3ccc(C)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIKey: CIXNRZCZGOVELP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 466.38, ALogP 5.58, HBA 3, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): COc1ccc(OCC2c3ccc(OCc4ccccc4)cc3CCN2C(=O)c2ccccc2)cc1
InChIKey: LRQLBTIUAIGBJT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 479.58, ALogP 6.09, HBA 4, HBD 0, PSA 48, QED 0.31
Compound (SMILES): COc1ccc(OCC2c3ccc(OCc4ccccc4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: IEEYNMCLFRUVOW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 514.02, ALogP 6.75, HBA 4, HBD 0, PSA 48, QED 0.26
Compound (SMILES): COc1ccc(OCC2c3ccc(OCc4ccccc4)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIKey: JAKRIQWSQWQJHM-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Activity at rat recombinant GluN1/GluN2D receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 558.47, ALogP 6.86, HBA 4, HBD 0, PSA 48, QED 0.24
Compound (SMILES): COc1ccc(CCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIKey: MTBMVIQPAZQLBZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 510.43, ALogP 5.85, HBA 4, HBD 0, PSA 48, QED 0.4
Compound (SMILES): COc1ccc(/C=C/C2c3ccc(OC)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIKey: QPJMRVWGPFYLOT-MDWZMJQESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 478.39, ALogP 5.92, HBA 3, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): Nc1ccc(-c2cnc(NC(=O)CN(Cc3ccccc3)C(=O)c3ccncc3)s2)cc1
InChIKey: MDHMYNMBYCVKJC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 443.53, ALogP 4.07, HBA 6, HBD 2, PSA 101.21, QED 0.42
Compound (SMILES): Nc1ccc(-c2cnc(NC(=O)CN(Cc3ccccc3)C(=O)c3ccncc3)s2)cn1
InChIKey: UQGXIBZKHFGPLN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 444.52, ALogP 3.46, HBA 7, HBD 2, PSA 114.1, QED 0.45
Compound (SMILES): Cc1nc(NC(=O)CN(Cc2ccccc2)C(=O)c2ccncc2)sc1-c1ccc(N)nc1
InChIKey: BLLVQWSTMVRWIG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 458.55, ALogP 3.77, HBA 7, HBD 2, PSA 114.1, QED 0.44
Compound (SMILES): Cc1nc(NC(=O)CN2C(=O)OC[C@H]2C(C)C)sc1-c1ccc(N)cc1
InChIKey: JJSJJDRYTQMCBL-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.47, ALogP 3.12, HBA 6, HBD 2, PSA 97.55, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)Nc2ncc(-c3ccc(N)cc3)s2)Cc2ccccc2)cn1
InChIKey: MZTTVVHNFDPGBY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.56, ALogP 4.38, HBA 6, HBD 2, PSA 101.21, QED 0.4
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)Nc2nc(C)c(-c3ccc(N)nc3)s2)CC1
InChIKey: WNWFDHLMCZOQPH-BJHJDKERSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.46, ALogP 3.24, HBA 6, HBD 2, PSA 90.13, QED 0.89
Compound (SMILES): Cc1nc(NC(=O)[C@H]2CC[C@@H](C(F)(F)F)CC2)sc1-c1ccc(N)nc1
InChIKey: COAOLJMLZGYFOT-KLPPZKSPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.43, ALogP 4.4, HBA 5, HBD 2, PSA 80.9, QED 0.82
Compound (SMILES): Cc1nc(NC(=O)C2(C)CCCCC2)sc1-c1ccc(N)nc1
InChIKey: HFFDHCIWKMSYST-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 330.46, ALogP 4, HBA 5, HBD 2, PSA 80.9, QED 0.89
Compound (SMILES): Cc1nc(NC(=O)C(C)CC(F)(F)F)sc1-c1ccc(N)nc1
InChIKey: IIFUCWPNUMIYRT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.36, ALogP 3.62, HBA 5, HBD 2, PSA 80.9, QED 0.89
Compound (SMILES): Cc1nc(NC(=O)Cc2nc(-c3ccccc3)c(C)o2)sc1-c1ccc(N)nc1
InChIKey: PTNNLDBOIACISQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 405.48, ALogP 4.24, HBA 7, HBD 2, PSA 106.93, QED 0.51
Compound (SMILES): Cc1nc(NC(=O)[C@H](C)CC(F)(F)F)sc1-c1ccc(N)nc1
InChIKey: IIFUCWPNUMIYRT-SSDOTTSWSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of STK17A (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 344.36, ALogP 3.62, HBA 5, HBD 2, PSA 80.9, QED 0.89
Compound (SMILES): Cc1nc(NC(=O)[C@@H](C)CC(F)(F)F)sc1-c1ccc(N)nc1
InChIKey: IIFUCWPNUMIYRT-ZETCQYMHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of DYRK3 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.36, ALogP 3.62, HBA 5, HBD 2, PSA 80.9, QED 0.89
Compound (SMILES): Cc1nc(NC(=O)C(C)(C)CC(F)(F)F)sc1-c1ccc(N)nc1
InChIKey: UGTHQAXCCBBNQW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of PIK3C2B (unknown origin)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 358.39, ALogP 4.01, HBA 5, HBD 2, PSA 80.9, QED 0.87
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCCN4CCOCC4)cc(C)nc23)cc1OC
InChIKey: RITGMCAEZVMEQO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.51, ALogP 2.77, HBA 8, HBD 1, PSA 73.15, QED 0.64
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-c2cc(=O)n(-c3ccc(Cl)c(Cl)c3)nc2C)c1
InChIKey: GLHCWVQKBPNOHM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCAP cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 438.34, ALogP 4.28, HBA 5, HBD 1, PSA 81.06, QED 0.65
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2cn(nn2)CCCNC(=O)CC[C@@H](C=O)NC1=O
InChIKey: WWUVWAHYMWQCIM-PMVMPFDFSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CLpro using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 555.64, ALogP 0.63, HBA 9, HBD 4, PSA 173.41, QED 0.38
Compound (SMILES): C[C@@H]1CN(C(=O)C23C4C5C6C4C2C6C53)CCN1c1ccccn1
InChIKey: QLYAWFKSGNGRMR-XCMJZFAGSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.4, ALogP 1.49, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): C[C@@H]1CN(c2cccc(F)n2)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: OBXPZZXABSFCRD-LFPRZYRFSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 357.47, ALogP 3.47, HBA 3, HBD 0, PSA 36.44, QED 0.76
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cn2)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: HPSYRHGWSUSMPI-LFPRZYRFSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 357.47, ALogP 3.47, HBA 3, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): C[C@@H]1CN(c2ncccc2F)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: RVRYMQWKKHZKBB-LFPRZYRFSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 357.47, ALogP 3.47, HBA 3, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): C[C@@H]1CN(c2ncccc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: NRZGQAOABPQMJB-NOCBQHASSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 364.49, ALogP 3.21, HBA 4, HBD 0, PSA 60.23, QED 0.81
Compound (SMILES): C[C@@H]1CN(c2cnccc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: QPVKEBZIYBSOLB-NOCBQHASSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.49, ALogP 3.21, HBA 4, HBD 0, PSA 60.23, QED 0.81
Compound (SMILES): C[C@@H]1CN(c2ccncc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: WHEMCEZISVNXFW-NOCBQHASSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.49, ALogP 3.21, HBA 4, HBD 0, PSA 60.23, QED 0.81
Compound (SMILES): C[C@@H]1CN(c2cccnc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: NRWYEXCPHKZKIR-NOCBQHASSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes in presence of NADPH
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 364.49, ALogP 3.21, HBA 4, HBD 0, PSA 60.23, QED 0.81
Compound (SMILES): C[C@H]1CN(c2ccccn2)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: QLBRKEIFTLOTOG-SIHNGCNOSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 339.48, ALogP 3.34, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): C[C@@H]1CN(c2ccccn2)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: QLBRKEIFTLOTOG-NEFAXPCMSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 339.48, ALogP 3.34, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): C[C@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CCN1c1ccccn1
InChIKey: DBHDWGUSKCKHSY-SIHNGCNOSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 988 nM (pChEMBL 6)
Descriptors: MW 339.48, ALogP 3.34, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): C[C@@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CCN1c1ccccn1
InChIKey: DBHDWGUSKCKHSY-NEFAXPCMSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 339.48, ALogP 3.34, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): C[C@@H]1CN(c2ccccn2)CCN1C(=O)C1CC1
InChIKey: PXNUKSDHDYWGLJ-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.33, ALogP 1.53, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): C[C@@H]1CN(C(=O)C2CC2)CCN1c1ccccn1
InChIKey: QAONWGZPWYEBKR-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.33, ALogP 1.53, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): C[C@@H]1CN(c2ccccn2)CCN1C(=O)C(C)(C)C
InChIKey: MEMRGDFJDSMERQ-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.37, ALogP 2.16, HBA 3, HBD 0, PSA 36.44, QED 0.78
Compound (SMILES): C[C@@H]1CN(C(=O)C(C)(C)C)CCN1c1ccccn1
InChIKey: BWOXDQJBQFTVDH-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.37, ALogP 2.16, HBA 3, HBD 0, PSA 36.44, QED 0.78
Compound (SMILES): C[C@@H]1CN(C(=O)C2CCCCC2)CCN1c1ccccn1
InChIKey: YRUBDQMFHTUPMZ-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.41, ALogP 2.7, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): C[C@@H]1CN(c2ccccn2)CCN1C(=O)C1CCCCCCC1
InChIKey: NERWNPWXJHUZAL-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 315.46, ALogP 3.48, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CC[C@H](C)CC2)CCN1c1ccccn1
InChIKey: SSSGKHDPHYYWFE-BZUAXINKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.43, ALogP 2.95, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): C[C@@H]1CN(c2ccccn2)CCN1C(=O)[C@H]1CC[C@H](C(C)(C)C)CC1
InChIKey: MJQFAEORXWJPGL-KZNAEPCWSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 343.52, ALogP 3.97, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): C[C@@H]1CN(c2ccccn2)CCN1C(=O)C1CC2CCCC(C2)C1
InChIKey: LVVFEOXPNGNNIJ-VGZZGSPPSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 327.47, ALogP 3.34, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): C[C@@H]1CN(c2cccnc2)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: RNRFUOUNPXTIRO-NEFAXPCMSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 339.48, ALogP 3.34, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): C[C@@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CCN1c1ccncc1
InChIKey: HJAGFLDMJKGDLL-NEFAXPCMSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.48, ALogP 3.34, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): C[C@@H]1CN(c2ncccn2)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: NRYIXXXIFLXNEH-ZIUDEIKKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 340.47, ALogP 2.73, HBA 4, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): C[C@@H]1CN(c2cnccn2)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: PPMPVGYSGJQRGN-ZIUDEIKKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 340.47, ALogP 2.73, HBA 4, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): C[C@@H]1CN(c2ccncn2)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: VOXQZRWPGSQDJN-ZIUDEIKKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 340.47, ALogP 2.73, HBA 4, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): C[C@@H]1CN(c2ccccc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: DJGLMCQEPLECRV-DNBYOKIBSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 363.51, ALogP 3.81, HBA 3, HBD 0, PSA 47.34, QED 0.8
Compound (SMILES): C[C@@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CCN1c1ccccc1C#N
InChIKey: CWRHLZYFJWDGHH-DNBYOKIBSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 363.51, ALogP 3.81, HBA 3, HBD 0, PSA 47.34, QED 0.8
Compound (SMILES): Cc1ccc2c3c1-c1c(ccc(O)c1O)C[C@H]3N(C)CC2.Cl
InChIKey: DSKGEPOZUVDBND-BTQNPOSSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in HEK293 cells assessed as cAMP accumulation after 15 mins
Measurement: EC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 281.36, ALogP 3.16, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): CN1CCc2ccc(Cc3ccccc3)c3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: BXLGENWYVONDKU-FSRHSHDFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in HEK293 cells assessed as cAMP accumulation after 15 mins
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 357.45, ALogP 4.44, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): CN1CCc2ccc(CO)c3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: IRXYRIKDFYHMOS-BTQNPOSSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in HEK293 cells assessed as cAMP accumulation after 15 mins
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 297.35, ALogP 2.34, HBA 4, HBD 3, PSA 63.93, QED 0.71
Compound (SMILES): CN1CCc2ccc(Cc3ccc(O)cc3)c3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: CEZDNVUWAICKSL-FSRHSHDFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in HEK293 cells assessed as cAMP accumulation after 15 mins
Measurement: EC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 373.45, ALogP 4.15, HBA 4, HBD 3, PSA 63.93, QED 0.59
Compound (SMILES): CN1CCc2ccc(Cc3ccc(O)c4ccccc34)c3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PHJYNOVRHXVAMX-VZYDHVRKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in HEK293 cells assessed as cAMP accumulation after 15 mins
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 423.51, ALogP 5.3, HBA 4, HBD 3, PSA 63.93, QED 0.38
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PWZPBZQTTHOCIS-MHZLTWQESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 414.59, ALogP 5.69, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PWZPBZQTTHOCIS-HHHXNRCGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 414.59, ALogP 5.69, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: KVEHVMQJUPMJNA-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 378.52, ALogP 3.67, HBA 4, HBD 1, PSA 49.64, QED 0.54
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: KVEHVMQJUPMJNA-HXUWFJFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 378.52, ALogP 3.67, HBA 4, HBD 1, PSA 49.64, QED 0.54
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: IDKIRFAIRCIGSS-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 378.52, ALogP 3.67, HBA 4, HBD 1, PSA 49.64, QED 0.54
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2sc3c(c12)CCCCC3
InChIKey: KIWJGGYJLIBLRI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 364.39, ALogP 4.94, HBA 3, HBD 1, PSA 45.75, QED 0.62
Compound (SMILES): O=c1[nH]c(-c2ccc(O)cc2)nc2sc3c(c12)CCCCC3
InChIKey: HIPCDHDMFWCRML-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 312.39, ALogP 3.63, HBA 4, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12
InChIKey: JJVAPHYEOZSKJZ-JGCGQSQUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) expressed in baculovirus-infected insect cell microsomes assessed as 3-cyano-7-ethoxycoumarin conversion to 7-hydroxy-3-cyanocoumarin after 45 mins by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 638.82, ALogP 3.45, HBA 6, HBD 3, PSA 120.67, QED 0.3