lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nc(Nc2cc3c(cc2OC)C(=O)N(C2COC2)C3)ncc1C(F)(F)F
InChIKey: RJXHWRXNDSJOBR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 409.37, ALogP 2.64, HBA 7, HBD 2, PSA 88.61, QED 0.78
Compound (SMILES): CCNc1nc(Nc2cc3c(cc2OC)C(=O)N(C2COC2)C3)ncc1C(F)(F)F
InChIKey: VSLBGWYOQDSAFU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 423.39, ALogP 3.03, HBA 7, HBD 2, PSA 88.61, QED 0.74
Compound (SMILES): CNc1nc(Nc2cc3c(cc2Cl)c(C(=O)N(C)C)cn3C)ncc1C(F)(F)F
InChIKey: VBCBTWSPSDIPGA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 426.83, ALogP 4.13, HBA 6, HBD 2, PSA 75.08, QED 0.66
Compound (SMILES): CNc1nc(Nc2cc3c(cc2Cl)c(C(=O)N2CCNCC2)cn3C)ncc1C(F)(F)F
InChIKey: AZZINAZCKAUGNH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.88, ALogP 3.47, HBA 7, HBD 3, PSA 87.11, QED 0.54
Compound (SMILES): CCNc1nc(Nc2cc3c(cc2Cl)c(C(=O)N2CCOCC2)cn3C)ncc1C(F)(F)F
InChIKey: KJALKWHLNKGBRL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 482.89, ALogP 4.29, HBA 7, HBD 2, PSA 84.31, QED 0.56
Compound (SMILES): CNc1nc(Nc2cc3c(cc2OC)c(C(=O)N2CCOCC2)cn3C)ncc1C(F)(F)F
InChIKey: HFORUBWKCZZPQT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 464.45, ALogP 3.25, HBA 8, HBD 2, PSA 93.54, QED 0.6
Compound (SMILES): CNc1nc(Nc2cc3c(cc2Cl)c(C(=O)N2CCN(C)CC2)cn3C)ncc1C(F)(F)F
InChIKey: MVUBKUNFMYFDJF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 481.91, ALogP 3.81, HBA 7, HBD 2, PSA 78.32, QED 0.59
Compound (SMILES): CCN1CCN(C(=O)c2cn(C)c3cc(Nc4ncc(C(F)(F)F)c(NC)n4)c(Cl)cc23)CC1
InChIKey: QSGKISXSQGXOIV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 495.94, ALogP 4.2, HBA 7, HBD 2, PSA 78.32, QED 0.55
Compound (SMILES): CNc1nc(Nc2cc3c(cc2Cl)c(C(=O)N2C[C@@H]4C[C@H]2CO4)cn3C)ncc1C(F)(F)F
InChIKey: HUHWITKPBBDVQO-QWRGUYRKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.88, ALogP 4.04, HBA 7, HBD 2, PSA 84.31, QED 0.59
Compound (SMILES): CN(C)CCN(C)c1ccnc(N)n1
InChIKey: SGPKVIBSNJZALW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki > 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 195.27, ALogP 0.06, HBA 5, HBD 1, PSA 58.28, QED 0.74
Compound (SMILES): NCCCNc1ccnc(N)n1
InChIKey: OSJDAJBEHUXALX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 167.22, ALogP -0.18, HBA 5, HBD 3, PSA 89.85, QED 0.54
Compound (SMILES): CNCCCNc1ccnc(N)n1
InChIKey: VWXNURUJIXIAMU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 181.24, ALogP 0.08, HBA 5, HBD 3, PSA 75.86, QED 0.56
Compound (SMILES): CN(CCCN)c1ccnc(N)n1
InChIKey: YRFPUFORQQMIOC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 181.24, ALogP -0.16, HBA 5, HBD 2, PSA 81.06, QED 0.67
Compound (SMILES): CCC(N)CCNc1ccnc(N)n1
InChIKey: CPLJBGQJNJXCGU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 195.27, ALogP 0.6, HBA 5, HBD 3, PSA 89.85, QED 0.64
Compound (SMILES): CC(C)(CN)CNc1ccnc(N)n1
InChIKey: INEWUXZQWNFHHQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki > 316 nM (pChEMBL 6.5)
Descriptors: MW 195.27, ALogP 0.46, HBA 5, HBD 3, PSA 89.85, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccnc(N)n2)CC1
InChIKey: IQDWTLZCXHUGAQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki > 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 279.34, ALogP 1.12, HBA 6, HBD 1, PSA 84.58, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNc2ccnc(N)n2)CC1
InChIKey: UYOIKAQMLYTPRT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki > 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 307.4, ALogP 2.12, HBA 6, HBD 2, PSA 93.37, QED 0.89
Compound (SMILES): Nc1nccc(NC2CCC(N)CC2)n1
InChIKey: IKGWHSHRVBKXSO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 207.28, ALogP 0.74, HBA 5, HBD 3, PSA 89.85, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@H](Nc2ccnc(N)n2)C1
InChIKey: ANCRHFIYTPCEEZ-SECBINFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki > 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 279.34, ALogP 1.48, HBA 6, HBD 2, PSA 93.37, QED 0.85
Compound (SMILES): Nc1nccc(N[C@@H]2CCNC2)n1
InChIKey: GHNOFPTUISNCFA-ZCFIWIBFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 179.23, ALogP -0.17, HBA 5, HBD 3, PSA 75.86, QED 0.59
Compound (SMILES): Nc1nccc(N2C[C@H]3CN(Cc4ccccc4)C[C@H]3C2)n1
InChIKey: CTCFRTYLQWWNHX-GASCZTMLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 295.39, ALogP 1.63, HBA 5, HBD 1, PSA 58.28, QED 0.93
Compound (SMILES): Nc1nccc(N2CCC(N)CC2)n1
InChIKey: KBZTWADNPXTKQW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 193.25, ALogP -0.01, HBA 5, HBD 2, PSA 81.06, QED 0.66
Compound (SMILES): Nc1nccc(N2CCCN(Cc3ccccc3)CCC2)n1
InChIKey: FCVGQACZWWDJJA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 297.41, ALogP 2.16, HBA 5, HBD 1, PSA 58.28, QED 0.94
Compound (SMILES): Nc1nccc(NC2CNC2)n1
InChIKey: XYMKKWFUDJRTSZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki = 97.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 165.2, ALogP -0.56, HBA 5, HBD 3, PSA 75.86, QED 0.55
Compound (SMILES): Nc1nccc(N2CCC3(CC2)CNC3)n1
InChIKey: LUKGRPKULAYZKC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 219.29, ALogP 0.25, HBA 5, HBD 2, PSA 67.07, QED 0.71
Compound (SMILES): Nc1nccc(NC2CCNCC2)n1
InChIKey: FWDROTDBZOBNLC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 193.25, ALogP 0.22, HBA 5, HBD 3, PSA 75.86, QED 0.63
Compound (SMILES): Nc1nccc(N2CCNCC2)n1
InChIKey: DWNUPEANFAMUBK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 179.23, ALogP -0.53, HBA 5, HBD 2, PSA 67.07, QED 0.61
Compound (SMILES): CN(C)CCNc1ccnc(N)n1
InChIKey: VJADDTSYMSFSEM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 181.24, ALogP 0.03, HBA 5, HBD 2, PSA 67.07, QED 0.69
Compound (SMILES): CC(N)CNc1ccnc(N)n1
InChIKey: IAFGECINGVZOBV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki > 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 167.22, ALogP -0.18, HBA 5, HBD 3, PSA 89.85, QED 0.58
Compound (SMILES): CC(C)(N)CNc1ccnc(N)n1
InChIKey: FYQMDSGCGAIEFE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki > 316 nM (pChEMBL 6.5)
Descriptors: MW 181.24, ALogP 0.21, HBA 5, HBD 3, PSA 89.85, QED 0.62
Compound (SMILES): Nc1nccc(NC2CCN(Cc3ccccc3)CC2)n1
InChIKey: KHDNZZFBIJGVER-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Competition Binding Assay: The rat H3 receptor was cloned and expressed in cells, and competition binding assays carried out, according to methods previously described (see Esbenshade, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 313, 165-175; Esbenshade et al., Biochemical Pharmacology 2004, 68, 933-945; and Krueger, et al. Journal of Pharmacology and Experimental Therapeutics 2005, 314, 271-281). Membranes were prepared from C6 or HEK293 cells, expressing the rat histamine H3 receptor, by homogenization on ice in TE buffer (50 mM Tris-HCl buffer, pH 7.4, containing 5 mM EDTA), 1 mM benzamidine, 2 ug/ml aprotinin, 1 ug/ml leupeptin, and 1 ug/ml pepstatin. The homogenate was centrifuged at 40,000 g for 20 minutes at 4 C. This step was repeated, and the resulting pellet was resuspended in TE buffer. Aliquots were frozen at -70 C. until needed. On the day of assay, membranes were thawed and diluted with TE buffer.
Measurement: Ki = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 283.38, ALogP 2.14, HBA 5, HBD 2, PSA 67.07, QED 0.9
Compound (SMILES): COc1ccc(Nc2nccc(C#Cc3ccc(CC(C)NC(C)=O)cc3)n2)cn1
InChIKey: MPIMCKZGQVLADJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Spectrophotometric 384 Well Assay: Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked kinetic method measuring ADP generated during the ACC reaction using a coupled lactate dehydrogenase/pyruvate kinase reaction.For biological testing, a human ACC2 construct which lacks the 128 amino acids at the N-terminus for increased solubility (nt 385-6966 in Genbank entry AJ575592) is cloned. The protein is then expressed in insect cells using a baculoviral expression system. Protein purification is performed by anion exchange.All compounds are dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM.Assay reactions are then carried out in 384-well plates, with hACC2 in an appropriate dilution and at final assay concentrations (f.c.) of 100 mM Tris (pH 7.5), 10 mM trisodium citrate, 25 mM KHCO3, 10 mM MgCl2, 0.5 mg/mL BSA, 3.75 mM reduced L-glutathione, 15 U/mL lactate dehydrogenase, 0.5 mM phosphoenolpyruvate.
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 401.47, ALogP 3.09, HBA 6, HBD 2, PSA 89.03, QED 0.62
Compound (SMILES): CC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N(C)c3ccccc3)n2)cc1
InChIKey: VAPXGQFGTZPJPW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Spectrophotometric 384 Well Assay: Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked kinetic method measuring ADP generated during the ACC reaction using a coupled lactate dehydrogenase/pyruvate kinase reaction.For biological testing, a human ACC2 construct which lacks the 128 amino acids at the N-terminus for increased solubility (nt 385-6966 in Genbank entry AJ575592) is cloned. The protein is then expressed in insect cells using a baculoviral expression system. Protein purification is performed by anion exchange.All compounds are dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM.Assay reactions are then carried out in 384-well plates, with hACC2 in an appropriate dilution and at final assay concentrations (f.c.) of 100 mM Tris (pH 7.5), 10 mM trisodium citrate, 25 mM KHCO3, 10 mM MgCl2, 0.5 mg/mL BSA, 3.75 mM reduced L-glutathione, 15 U/mL lactate dehydrogenase, 0.5 mM phosphoenolpyruvate.
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 384.48, ALogP 3.71, HBA 4, HBD 1, PSA 58.12, QED 0.68
Compound (SMILES): CC(=O)NC(C)Cc1ccc(C#Cc2ccnc(NC(C)C)n2)cc1
InChIKey: HDTRKCIFWBLPPN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Spectrophotometric 384 Well Assay: Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked kinetic method measuring ADP generated during the ACC reaction using a coupled lactate dehydrogenase/pyruvate kinase reaction.For biological testing, a human ACC2 construct which lacks the 128 amino acids at the N-terminus for increased solubility (nt 385-6966 in Genbank entry AJ575592) is cloned. The protein is then expressed in insect cells using a baculoviral expression system. Protein purification is performed by anion exchange.All compounds are dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM.Assay reactions are then carried out in 384-well plates, with hACC2 in an appropriate dilution and at final assay concentrations (f.c.) of 100 mM Tris (pH 7.5), 10 mM trisodium citrate, 25 mM KHCO3, 10 mM MgCl2, 0.5 mg/mL BSA, 3.75 mM reduced L-glutathione, 15 U/mL lactate dehydrogenase, 0.5 mM phosphoenolpyruvate.
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.44, ALogP 2.76, HBA 4, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): CC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N(C)C(C)C)n2)cc1
InChIKey: IULVKLBRPKVPMQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Spectrophotometric 384 Well Assay: Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked kinetic method measuring ADP generated during the ACC reaction using a coupled lactate dehydrogenase/pyruvate kinase reaction.For biological testing, a human ACC2 construct which lacks the 128 amino acids at the N-terminus for increased solubility (nt 385-6966 in Genbank entry AJ575592) is cloned. The protein is then expressed in insect cells using a baculoviral expression system. Protein purification is performed by anion exchange.All compounds are dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM.Assay reactions are then carried out in 384-well plates, with hACC2 in an appropriate dilution and at final assay concentrations (f.c.) of 100 mM Tris (pH 7.5), 10 mM trisodium citrate, 25 mM KHCO3, 10 mM MgCl2, 0.5 mg/mL BSA, 3.75 mM reduced L-glutathione, 15 U/mL lactate dehydrogenase, 0.5 mM phosphoenolpyruvate.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 350.47, ALogP 2.79, HBA 4, HBD 1, PSA 58.12, QED 0.84
Compound (SMILES): CC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N(C)C3CCC(O)CC3)n2)cc1
InChIKey: TUWDPXCZOLQFCL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Spectrophotometric 384 Well Assay: Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked kinetic method measuring ADP generated during the ACC reaction using a coupled lactate dehydrogenase/pyruvate kinase reaction.For biological testing, a human ACC2 construct which lacks the 128 amino acids at the N-terminus for increased solubility (nt 385-6966 in Genbank entry AJ575592) is cloned. The protein is then expressed in insect cells using a baculoviral expression system. Protein purification is performed by anion exchange.All compounds are dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM.Assay reactions are then carried out in 384-well plates, with hACC2 in an appropriate dilution and at final assay concentrations (f.c.) of 100 mM Tris (pH 7.5), 10 mM trisodium citrate, 25 mM KHCO3, 10 mM MgCl2, 0.5 mg/mL BSA, 3.75 mM reduced L-glutathione, 15 U/mL lactate dehydrogenase, 0.5 mM phosphoenolpyruvate.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.53, ALogP 2.68, HBA 5, HBD 2, PSA 78.35, QED 0.75
Compound (SMILES): CC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CCC(CO)C3)n2)cc1
InChIKey: CFOYDRONEWBZFM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Spectrophotometric 384 Well Assay: Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked kinetic method measuring ADP generated during the ACC reaction using a coupled lactate dehydrogenase/pyruvate kinase reaction.For biological testing, a human ACC2 construct which lacks the 128 amino acids at the N-terminus for increased solubility (nt 385-6966 in Genbank entry AJ575592) is cloned. The protein is then expressed in insect cells using a baculoviral expression system. Protein purification is performed by anion exchange.All compounds are dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM.Assay reactions are then carried out in 384-well plates, with hACC2 in an appropriate dilution and at final assay concentrations (f.c.) of 100 mM Tris (pH 7.5), 10 mM trisodium citrate, 25 mM KHCO3, 10 mM MgCl2, 0.5 mg/mL BSA, 3.75 mM reduced L-glutathione, 15 U/mL lactate dehydrogenase, 0.5 mM phosphoenolpyruvate.
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 378.48, ALogP 1.76, HBA 5, HBD 2, PSA 78.35, QED 0.78
Compound (SMILES): CC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N(C)C3CCCCC3)n2)cc1
InChIKey: FZPCJMXGUKDWGH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Spectrophotometric 384 Well Assay: Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked kinetic method measuring ADP generated during the ACC reaction using a coupled lactate dehydrogenase/pyruvate kinase reaction.For biological testing, a human ACC2 construct which lacks the 128 amino acids at the N-terminus for increased solubility (nt 385-6966 in Genbank entry AJ575592) is cloned. The protein is then expressed in insect cells using a baculoviral expression system. Protein purification is performed by anion exchange.All compounds are dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM.Assay reactions are then carried out in 384-well plates, with hACC2 in an appropriate dilution and at final assay concentrations (f.c.) of 100 mM Tris (pH 7.5), 10 mM trisodium citrate, 25 mM KHCO3, 10 mM MgCl2, 0.5 mg/mL BSA, 3.75 mM reduced L-glutathione, 15 U/mL lactate dehydrogenase, 0.5 mM phosphoenolpyruvate.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 390.53, ALogP 3.71, HBA 4, HBD 1, PSA 58.12, QED 0.79