lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(=O)N1CCC(C(=O)N2C[C@@H](N(C)C(=O)Oc3ccc(F)cc3)[C@](C)(c3ccc(Cl)cc3)C2)CC1
InChIKey: ZRSNRYLAEPHDCH-IRPSRAIASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 544.07, ALogP 4.97, HBA 4, HBD 0, PSA 70.16, QED 0.53
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(C3CCCCC3)CC2)C[C@@]1(C)c1ccc(Cl)cc1
InChIKey: KRICBMSAGLUKEO-MVSFAKPFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 556.12, ALogP 6.12, HBA 4, HBD 0, PSA 53.09, QED 0.45
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@@]1(C)c1ccc(Cl)cc1
InChIKey: WVXVWLFBEVQQOL-SQHAQQRYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 629.4 nM (pChEMBL 6.199999809265137)
Descriptors: MW 491.95, ALogP 5.26, HBA 4, HBD 0, PSA 73.64, QED 0.5
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@@H](N(C)C(=O)Oc3ccc(F)cc3)[C@](C)(c3ccc(Cl)cc3)C2)CC1
InChIKey: HAIGJWGQFLXRPQ-SQHAQQRYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 516.01, ALogP 4.34, HBA 4, HBD 0, PSA 70.16, QED 0.61
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCOCC2)C[C@@]1(C)c1ccc(Cl)cc1
InChIKey: NSPRJFDTVTYZCH-RDGATRHJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 347.6 nM (pChEMBL 6.460000038146973)
Descriptors: MW 474.96, ALogP 4.51, HBA 4, HBD 0, PSA 59.08, QED 0.65
Compound (SMILES): Cc1ccc(N2CCC(C(=O)N3C[C@@H](N(C)C(=O)Oc4ccc(F)cc4)[C@](C)(c4ccc(Cl)cc4)C3)CC2)nc1
InChIKey: DEVVJEOQFGYXAU-JOMNFKBKSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 565.09, ALogP 5.7, HBA 5, HBD 0, PSA 65.98, QED 0.4
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@@]1(C)c1ccc(Cl)cc1
InChIKey: WZFZQZOSUXXMQH-JOMNFKBKSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 576.07, ALogP 5.26, HBA 6, HBD 0, PSA 89.77, QED 0.41
Compound (SMILES): CC(=O)c1ccc(N2CCC(C(=O)N3C[C@@H](N(C)C(=O)Oc4ccc(F)cc4)[C@](C)(c4ccc(Cl)cc4)C3)CC2)nc1
InChIKey: JFYWFMACGOBFNQ-NSJVFKKDSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 593.1, ALogP 5.59, HBA 6, HBD 0, PSA 83.05, QED 0.35
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(Cl)cn3)CC2)C[C@@]1(C)c1ccc(Cl)cc1
InChIKey: WXQUURBOACBMBX-VIZCGCQYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 585.51, ALogP 6.04, HBA 5, HBD 0, PSA 65.98, QED 0.37
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@@]1(C)c1ccc(Cl)cc1
InChIKey: WXGAHDYGIQKQTN-VIZCGCQYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 619.06, ALogP 6.41, HBA 5, HBD 0, PSA 65.98, QED 0.31
Compound (SMILES): COc1ccc(N2CCC(C(=O)N3C[C@@H](N(C)C(=O)Oc4ccc(F)cc4)[C@](C)(c4ccc(Cl)cc4)C3)CC2)nn1
InChIKey: JBCWEHUMLZIPID-RNAHPLFWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 582.08, ALogP 4.79, HBA 7, HBD 0, PSA 88.1, QED 0.41
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)c2ccc(N3CCCCC3=O)cc2)C[C@@]1(C)c1ccc(Cl)cc1
InChIKey: AMXZZYNDDNSEEE-JOMNFKBKSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 997.3 nM (pChEMBL 6)
Descriptors: MW 564.06, ALogP 5.91, HBA 4, HBD 0, PSA 70.16, QED 0.39
Compound (SMILES): CCCOc1ccc(N2CC(c3ccc(CC(C)NC(C)=O)cc3)C2)cc1
InChIKey: GJQDVNBOTIKJBR-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.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 366.51, ALogP 4.15, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CC(=O)NC(C)Cc1ccc(C2CN(c3ccc(OC4CCC4)cc3)C2)cc1
InChIKey: ZPXSXNHAWSABQO-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.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 378.52, ALogP 4.29, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CC(=O)NC(C)Cc1ccc(C2CN(c3ccc(OC4CC4)cc3)C2)cc1
InChIKey: HPBXSFCQNLSDEZ-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.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 364.49, ALogP 3.9, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CC(=O)NC(C)Cc1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIKey: HIFBJRBBSUTDHD-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.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.52, ALogP 4.15, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CCCOc1ccc(N2CC(c3ccc(CC(C)NC(C)=O)cc3)C2)cn1
InChIKey: ZZFKKXFJUJLMTM-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.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.49, ALogP 3.54, HBA 4, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): CC(=O)NC(C)Cc1ccc(C2CN(c3cnc(OC4CCC4)nc3)C2)cc1
InChIKey: BTBOJQDWTFFVSI-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.
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 380.49, ALogP 3.08, HBA 5, HBD 1, PSA 67.35, QED 0.8
Compound (SMILES): CC(=O)NC(C)Cc1ccc(C2CN(c3cnc(NC4CCC4)nc3)C2)cc1
InChIKey: OEIXQPXHNLHDCN-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.
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 379.51, ALogP 3.11, HBA 5, HBD 2, PSA 70.15, QED 0.77
Compound (SMILES): CCOc1ccc(N2CC(c3ccc(CC(C)NC(C)=O)cc3)C2)cc1
InChIKey: ZYECNAQTPMZWIP-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.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 352.48, ALogP 3.76, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CC(=O)NC(C)Cc1ccc(C2CN(c3ccc(C(C)(C)C)cc3)C2)cc1
InChIKey: YUNCIWYGSVOQIQ-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.
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 364.53, ALogP 4.66, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CC(=O)NC(C)Cc1ccc(C2CN(c3ccc4ncccc4c3)C2)cc1
InChIKey: CDPBPHVDEVGRIS-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.
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 359.47, ALogP 3.91, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): CCCOc1ccc(N2CC(c3ccc(CC(C)NC(C)=O)cc3)C2)c(OC)c1
InChIKey: CEACJIQHRUFCLW-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.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 396.53, ALogP 4.15, HBA 4, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): CCCOc1cc(N2CC(c3ccc(CC(C)NC(C)=O)cc3)C2)ccn1
InChIKey: XXKKANRLJKGXDQ-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.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 367.49, ALogP 3.54, HBA 4, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): CC(=O)NC(C)Cc1ccc(C2CN(c3ccc4c(c3)OCCO4)C2)cc1
InChIKey: SCIRBMWPIWYCRN-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.
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 366.46, ALogP 3.13, HBA 4, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): CC(=O)NC(C)CCc1ccc(C2CN(c3ccc4c(c3)OCCO4)C2)cc1
InChIKey: XVSVNYQYPIHVDW-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.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 380.49, ALogP 3.52, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): CC(=O)NC(C)CCc1ccc(C2CN(c3ccc(OC4CC4)cc3)C2)cc1
InChIKey: PEZFZTGICKPHLV-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.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 378.52, ALogP 4.29, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CCOc1ccc(N2CC(c3ccc(CCC(C)NC(C)=O)cc3)C2)cc1
InChIKey: XSEACQVZCCGFGA-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.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 366.5, ALogP 4.15, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CC(=O)NC(C)CCc1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIKey: IKOHQCQVJBTZRT-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.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 392.54, ALogP 4.54, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CC(=O)NC(C)CCc1ccc(C2CN(c3cccc(OC(C)C)c3)C2)cc1
InChIKey: MOZQBCRMKNAHHS-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.
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 380.53, ALogP 4.53, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CCOc1ccc(N2CC(c3ccc(C(C)NC(C)=O)cc3)C2)cc1
InChIKey: LYVXGCFMJSWACD-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.
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 338.45, ALogP 3.89, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CC(=O)NC(C)c1ccc(C2CN(c3ccc4c(c3)OCCO4)C2)cc1
InChIKey: KBVKWLUVDSQGKC-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.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 352.43, ALogP 3.26, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): CC(=O)NC(C)c1ccc(C2CN(c3ccc(OC4CCCC4)cc3)C2)cc1
InChIKey: LGUQVSVVJQBFCQ-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.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 378.52, ALogP 4.81, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CCC(C)Nc1ncc(N2CC(c3ccc(C(C)NC(C)=O)cc3)C2)cn1
InChIKey: QVHZGOXUQJDNFC-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.
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 367.5, ALogP 3.49, HBA 5, HBD 2, PSA 70.15, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIKey: ZMLFGXJQOHWIEM-INIZCTEOSA-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.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 364.49, ALogP 4.28, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(C2CN(c3ccc(OC4CCC4)cc3)C2)cc1
InChIKey: DLTDHRAHAXKOCB-INIZCTEOSA-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.
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 364.49, ALogP 4.42, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(C2CN(c3ccc(OC4CC4)cc3)C2)cc1
InChIKey: SAQVAZQVMDUTDE-HNNXBMFYSA-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.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 350.46, ALogP 4.03, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CCCOc1ccc(N2CC(c3ccc([C@H](C)NC(C)=O)cc3)C2)cc1
InChIKey: GNYFAXOAIAZPBW-INIZCTEOSA-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.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 352.48, ALogP 4.28, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(C2CN(c3ccc4c(c3)OCCO4)C2)cc1
InChIKey: KBVKWLUVDSQGKC-AWEZNQCLSA-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.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 352.43, ALogP 3.26, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): CCOc1cccc(N2CC(c3ccc([C@H](C)NC(C)=O)cc3)C2)c1
InChIKey: OVWOFNNJBQFKKA-HNNXBMFYSA-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.
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 338.45, ALogP 3.89, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(C2CN(c3ccc4c(c3)OCCCO4)C2)cc1
InChIKey: FFWVSJCUZPLQDZ-HNNXBMFYSA-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.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 366.46, ALogP 3.65, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): CC(=O)NC(C)Cc1ccc(C2CN(c3ncc(OCC4CC4(F)F)cc3F)C2)cc1
InChIKey: YNDICDIMLXDKCJ-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.
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 433.47, ALogP 3.93, HBA 4, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(C2CN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1
InChIKey: PZURKFMDNKKURZ-KTQQKIMGSA-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.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 401.46, ALogP 3.92, HBA 4, HBD 1, PSA 54.46, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(C2CN(c3ccnc(N4CCOCC4)n3)C2)cc1
InChIKey: ZMKFRNQARYXSPD-HNNXBMFYSA-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.
Measurement: IC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 381.48, ALogP 2.11, HBA 6, HBD 1, PSA 70.59, QED 0.86
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(C2CN(c3ccc(OCCCF)cn3)C2)cc1
InChIKey: FFELBPOZTCZFEU-HNNXBMFYSA-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.
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 371.46, ALogP 3.62, HBA 4, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(C2CN(c3ncc(OCC4CC4(F)F)cc3F)C2)cc1
InChIKey: LXIAUMJNBXDACX-FVRDMJKUSA-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.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 419.45, ALogP 4.06, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): CC(=O)NC(C)Cc1ccc(C2CN(c3ncc(Br)cn3)C2)cc1
InChIKey: MDPIYITZHPSWQW-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.
Measurement: IC50 = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 389.3, ALogP 2.91, HBA 4, HBD 1, PSA 58.12, QED 0.85
Compound (SMILES): CCCc1cnc(N2CC(c3ccc(CC(C)NC(C)=O)cc3)C2)nc1
InChIKey: DGCHXKKTGPFKCS-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.
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 352.48, ALogP 3.1, HBA 4, HBD 1, PSA 58.12, QED 0.83
Compound (SMILES): CC(=O)NC(C)Cc1ccc(C2CN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1
InChIKey: UGCQNAADEPXTEH-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.
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 420.94, ALogP 4.47, HBA 4, HBD 1, PSA 58.12, QED 0.64
Compound (SMILES): CC(=O)NC(C)CCc1ccc(C2CN(c3ncc(C4CC4)cn3)C2)cc1
InChIKey: WPTRRVIJOYSVPU-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.
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 364.49, ALogP 3.42, HBA 4, HBD 1, PSA 58.12, QED 0.82
Compound (SMILES): CC(=O)NC(C)CCc1ccc(C2CN(c3ncc4nc(-c5ccccc5)oc4n3)C2)cc1
InChIKey: RWSSIJDTANCAHU-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.
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 441.54, ALogP 4.35, HBA 6, HBD 1, PSA 84.15, QED 0.46
Compound (SMILES): CC(=O)NC(C)CCc1ccc(C2CN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIKey: ZUUIBDOTBNKIRF-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.
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 391.44, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(C2CN(c3ncc4nc(-c5ccccc5)oc4n3)C2)cc1
InChIKey: IEZFREPOBXLVOK-HNNXBMFYSA-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.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 413.48, ALogP 4.09, HBA 6, HBD 1, PSA 84.15, QED 0.53
Compound (SMILES): COc1ccc(-c2cnc(N3CC(c4ccc([C@H](C)NC(C)=O)cc4)C3)nc2)cc1
InChIKey: BOFVIDBMXAQZEV-INIZCTEOSA-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.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 402.5, ALogP 3.95, HBA 5, HBD 1, PSA 67.35, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(C2CN(c3ccc(C(F)(F)F)cn3)C2)cc1
InChIKey: ALFONNYCZSAIGT-LBPRGKRZSA-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.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 363.38, ALogP 3.9, HBA 3, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(C2CN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIKey: DDIWUVNOKPEAFN-LBPRGKRZSA-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.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 363.38, ALogP 3.9, HBA 3, HBD 1, PSA 45.23, QED 0.9