lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)cc1
InChIKey: AEWSVXVEOGUZNJ-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 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 431.53, ALogP 5.08, HBA 4, HBD 0, PSA 48, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)C(COc1ccc(N(C)C)cc1)N(C(=O)c1cccc(Cl)c1)CC2
InChIKey: MGLGWXAYVTVJOC-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 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 480.99, ALogP 5.24, HBA 5, HBD 0, PSA 51.24, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)C(COc1ccc(N(C)C)cc1)N(C(=O)c1cccc(Br)c1)CC2
InChIKey: UOQQPIUNCUAJAP-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 525.44, ALogP 5.35, HBA 5, HBD 0, PSA 51.24, QED 0.42
Compound (SMILES): COc1ccc(OCC2c3cc4c(cc3CCN2C(=O)c2cccc(Cl)c2)OCO4)cc1
InChIKey: ZOLGNMAXZHXFFC-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 = 7400 nM (pChEMBL 5.130000114440918)
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: 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 = 3400 nM (pChEMBL 5.46999979019165)
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: 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 = 14000 nM (pChEMBL 4.849999904632568)
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: 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 = 9200 nM (pChEMBL 5.039999961853027)
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: 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 = 7800 nM (pChEMBL 5.110000133514404)
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: 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 = 5700 nM (pChEMBL 5.239999771118164)
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: 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 = 800 nM (pChEMBL 6.099999904632568)
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: 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 = 1000 nM (pChEMBL 6)
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: 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 = 32000 nM (pChEMBL 4.5)
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: 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 = 1500 nM (pChEMBL 5.820000171661377)
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: 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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 480.4, ALogP 5.89, HBA 3, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): COc1ccc(OCC2c3ccc(C)cc3CCN2C(=O)c2ccccc2)cc1
InChIKey: LIUVKBFZWBBTTC-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 387.48, ALogP 4.82, HBA 3, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): COc1ccc(OCC2c3ccc(C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: DKSFNVZJMQROOZ-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 = 4700 nM (pChEMBL 5.329999923706055)
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: 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 = 3600 nM (pChEMBL 5.440000057220459)
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: 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 = 2300 nM (pChEMBL 5.639999866485596)
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: 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 = 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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) by psychoactive drug screening programme assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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: 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 = 15000 nM (pChEMBL 4.820000171661377)
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: 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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 478.39, ALogP 5.92, HBA 3, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): Cc1sc2nc(-c3ccc(O)cc3)[nH]c(=O)c2c1C
InChIKey: YEWZVCDYQNBYKB-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 272.33, ALogP 2.97, HBA 4, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): Cc1sc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2c1C
InChIKey: PHEQMMMPNJPDAD-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 324.33, ALogP 4.29, HBA 3, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): Cc1sc2nc(-c3ccc(C(=O)O)cc3)[nH]c(=O)c2c1C
InChIKey: NMJNMOGRIHDHRO-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.34, ALogP 2.97, HBA 4, HBD 2, PSA 83.05, QED 0.76
Compound (SMILES): Cc1sc2nc(-c3cccc([N+](=O)[O-])c3)[nH]c(=O)c2c1C
InChIKey: GEVPPKQXGOXDHY-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 301.33, ALogP 3.18, HBA 5, HBD 1, PSA 88.89, QED 0.58
Compound (SMILES): Cc1sc2nc(-c3cccc(O)c3)[nH]c(=O)c2c1C
InChIKey: YBHQWLOFJSVSGL-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.33, ALogP 2.97, HBA 4, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): Cc1sc2nc(-c3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1C
InChIKey: PWEGAZHUQLCZJK-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.33, ALogP 4.29, HBA 3, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): Cc1sc2nc(-c3ccc(O)c(O)c3)[nH]c(=O)c2c1C
InChIKey: YKOJOEIHXHEWTI-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 288.33, ALogP 2.68, HBA 5, HBD 3, PSA 86.21, QED 0.6
Compound (SMILES): Cc1sc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c(=O)c2c1C
InChIKey: FAVOSORBKDUGPE-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 335.77, ALogP 3.83, HBA 5, HBD 1, PSA 88.89, QED 0.57
Compound (SMILES): Cc1sc2nc(-c3ccc(F)c(F)c3)[nH]c(=O)c2c1C
InChIKey: YIFJMRKANBMCPL-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.31, ALogP 3.55, HBA 3, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): Cc1sc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c(=O)c2c1C
InChIKey: QELMIQWFRMBGPG-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.32, ALogP 5.31, HBA 3, HBD 1, PSA 45.75, QED 0.57
Compound (SMILES): Cc1sc2nc(-c3ccc(O)c(F)c3)[nH]c(=O)c2c1C
InChIKey: CEDRBVQKNCRZDU-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.32, ALogP 3.11, HBA 4, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): COc1ccc(-c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1OC
InChIKey: IXNIDWAELHBKKR-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 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.38, ALogP 3.29, HBA 5, HBD 1, PSA 64.21, QED 0.81
Compound (SMILES): COc1cc(-c2nc3sc(C)c(C)c3c(=O)[nH]2)ccc1O
InChIKey: SZGOUZQVGCPUQO-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.36, ALogP 2.98, HBA 5, HBD 2, PSA 75.21, QED 0.76
Compound (SMILES): Cc1sc2nc(-c3cccnc3)[nH]c(=O)c2c1C
InChIKey: XIFPPLWFVVPVIF-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 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 257.32, ALogP 2.66, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): Cc1sc2nc(-c3ccccn3)[nH]c(=O)c2c1C
InChIKey: YLGIOTDAJRQAET-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 257.32, ALogP 2.66, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CCOc1cccc(C2(N3CCN(c4ncccn4)CC3)C3CC(C)CC32)c1
InChIKey: VSPNPZKEIVMPBE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 378.52, ALogP 3.57, HBA 5, HBD 0, PSA 41.49, QED 0.8
Compound (SMILES): CCOc1cccc(C2(N3CCN(c4ccccc4N)CC3)C3CC(C)CC32)c1
InChIKey: QJXIPVWSPUFINC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.56, ALogP 4.36, HBA 4, HBD 1, PSA 41.73, QED 0.77
Compound (SMILES): CCOc1cccc(C2(N3CCN(c4ncncn4)CC3)C3CC(C)CC32)c1
InChIKey: ANPFSBYUHWCSQO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 379.51, ALogP 2.96, HBA 6, HBD 0, PSA 54.38, QED 0.8
Compound (SMILES): CCOc1cccc(C2(N3CCN(c4cccnn4)CC3)C3CC(C)CC32)c1
InChIKey: YFDSWLPYWPKLKW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 378.52, ALogP 3.57, HBA 5, HBD 0, PSA 41.49, QED 0.8
Compound (SMILES): CCOc1cccc(C2(N3CCN(c4cccnc4)CC3)C3CC(C)CC32)c1
InChIKey: CUKMJOAAPROTTA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 377.53, ALogP 4.17, HBA 4, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): CCOc1cccc(C2(N3CCN(c4cncnc4)CC3)C3CC(C)CC32)c1
InChIKey: HJRJOUYNLRGGMJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis
Measurement: IC50 = 5032 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.52, ALogP 3.57, HBA 5, HBD 0, PSA 41.49, QED 0.8
Compound (SMILES): CCOc1cccc(C2(N3CCN(c4ccncc4)CC3)C3CC(C)CC32)c1
InChIKey: BMSWYXABHIZRDE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.53, ALogP 4.17, HBA 4, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): CCOc1cccc(C2(N3CCN(c4cccc(OC)n4)CC3)C3CC(C)CC32)c1
InChIKey: TUAILPCAUJWQFS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.56, ALogP 4.18, HBA 5, HBD 0, PSA 37.83, QED 0.72
Compound (SMILES): CCOc1cccc(C2(N3CCN(c4ccccc4)CC3)C3CC(C)CC32)c1
InChIKey: DGKRBMRQJKMPSE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 376.54, ALogP 4.78, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): CCOc1cccc(C2(N3CCN(Cc4ccccc4)CC3)C3CC(C)CC32)c1
InChIKey: SBNRJNNLQXJARV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.57, ALogP 4.77, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CCOc1cccc(C2(N3CCNCC3)C3CC(C)CC32)c1
InChIKey: MJPGIDDVWJVRLS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.45, ALogP 2.86, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): CCOc1cccc(C2(N3CCN(c4ccc(Cl)nn4)CC3)C3CC(C)CC32)c1
InChIKey: ABMVPPVIAHIGQO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.97, ALogP 4.22, HBA 5, HBD 0, PSA 41.49, QED 0.73
Compound (SMILES): Nc1ccc(-c2cnc(NC(=O)CN(Cc3ccccc3)C(=O)c3ccncc3)s2)cc1
InChIKey: MDHMYNMBYCVKJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.47, ALogP 3.12, HBA 6, HBD 2, PSA 97.55, QED 0.78
Compound (SMILES): CC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)Nc1ncc(-c2ccc(N)cc2)s1
InChIKey: CJQUPESWNTXRJX-MOPGFXCFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 406.51, ALogP 4.08, HBA 5, HBD 2, PSA 88.32, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)Nc2ncc(-c3ccc(N)cc3)s2)Cc2ccccc2)cn1
InChIKey: MZTTVVHNFDPGBY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta (unknown origin)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
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: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of MAP4K2 (unknown origin)
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
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: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
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: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: Inhibition of MSK2 (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta (unknown origin)
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
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(C#N)cc3)nc2C)c1
InChIKey: GUDMOOZYFNQLTO-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 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.46, ALogP 2.84, HBA 6, HBD 1, PSA 104.85, QED 0.72
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: Antagonist activity at Androgen receptor in human LNCaP cells assessed as inhibition of Binding Function 3 (BF3) of AR measured by luciferase assay
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.34, ALogP 4.28, HBA 5, HBD 1, PSA 81.06, QED 0.65
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-c2cc(=O)n(-c3cc(Cl)cc(Cl)c3)nc2C)c1
InChIKey: RVAJMPJEDUOSDF-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 = 13190 nM (pChEMBL 4.880000114440918)
Descriptors: MW 438.34, ALogP 4.28, HBA 5, HBD 1, PSA 81.06, QED 0.65
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-c2cc(=O)n(-c3ccc(F)c(Cl)c3)nc2C)c1
InChIKey: WNIDKDQXDGEVAP-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 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 421.88, ALogP 3.76, HBA 5, HBD 1, PSA 81.06, QED 0.68
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-c2cc(=O)n(-c3ccc4ccccc4c3)nc2C)c1
InChIKey: WOJQUKGFGFSIFL-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 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 419.51, ALogP 4.12, HBA 5, HBD 1, PSA 81.06, QED 0.53
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: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of Coxsackievirus B3 Nancy 3Cpro
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 307.4, ALogP 1.49, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): C[C@@H]1CN(c2ccccn2)CCN1C(=O)C12C3C4C5C3C1C5C42
InChIKey: GDJPHDWYZKBTEY-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 > 10000 nM (pChEMBL 5)
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 = 257.04 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 = 416.87 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 = 707.95 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 = 346.74 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 = 1380.38 nM (pChEMBL 5.860000133514404)
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 = 398.11 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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 = 2398.83 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 = 162.18 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 = 977.24 nM (pChEMBL 6.010000228881836)
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 = 165.96 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 > 31622.78 nM (pChEMBL 4.5)
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 > 31622.78 nM (pChEMBL 4.5)
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 > 31622.78 nM (pChEMBL 4.5)
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 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 261.37, ALogP 2.16, HBA 3, HBD 0, PSA 36.44, QED 0.78
Compound (SMILES): C[C@@H]1CN(c2ccccn2)CCN1C(=O)C1CCCCC1
InChIKey: QGPFHBIAXJIIBS-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.41, ALogP 2.7, HBA 3, HBD 0, PSA 36.44, QED 0.84
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 > 31622.78 nM (pChEMBL 4.5)
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)C1CCCCCC1
InChIKey: NEKTTXDVAIIWNK-OAHLLOKOSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.43, ALogP 3.09, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): C[C@@H]1CN(C(=O)C2CCCCCC2)CCN1c1ccccn1
InChIKey: OFZHOTSPYSMVEI-OAHLLOKOSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.43, ALogP 3.09, HBA 3, HBD 0, PSA 36.44, QED 0.79
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 = 6606.93 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)C2CCCCCCC2)CCN1c1ccccn1
InChIKey: KIEIILRWTVATDY-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.46, ALogP 3.48, 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)CC1
InChIKey: GDNKWYGZPSRVTP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.43, ALogP 2.95, HBA 3, HBD 0, PSA 36.44, QED 0.84